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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (11) Show 11 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:16:18 UTC

HMDB ID

HMDB0001533

Secondary Accession Numbers

HMDB0002365
HMDB01533
HMDB02365

Metabolite Identification

Common Name

5,10-Methylene-THF

Description

5,10-Methylene-THF is an intermediate in glycine, serine and threonine metabolism and one carbon metabolism. 5,10-CH2-THF can also be used as a coenzyme in the biosynthesis of thymidine. More specifically it is the C1-donor in the reactions catalyzed by thymidylate synthase and thymidylate synthase (FAD). It also acts as a coenzyme in the synthesis of serine from glycine via the enzyme serine hydroxymethyl transferase. 5,10-Methylene-THF is a substrate for Methylenetetrahydrofolate reductase. This enzyme converts 5,10-methylenetetrahydrofolate to 5-methyltetrahydrofolate. This reaction is required for the multistep process that converts the amino acid homocysteine to methionine. The body uses methionine to make proteins and other important compounds. 5,10-CH2-THF is a substrate for many enzymes including Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase (mitochondrial), Aminomethyltransferase (mitochondrial), Serine hydroxymethyltransferase (mitochondrial), Methylenetetrahydrofolate reductase, C-1-tetrahydrofolate synthase (cytoplasmic), Serine hydroxymethyltransferase (cytosolic) and Thymidylate synthase.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309042000242D          

 34 37  0  0  1  0            999 V2000
    8.2704   -5.4557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472   -5.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788   -5.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2704   -6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472   -4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -5.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5461   -5.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077   -6.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2668   -3.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -3.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -5.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -6.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -6.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1692   -6.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2333   -7.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -3.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637   -6.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0602   -7.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4732   -6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1857   -6.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0232   -6.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1857   -5.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0318   -6.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409   -6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0318   -5.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4535   -6.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7445   -5.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3227   -5.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1625   -6.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1513   -7.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8717   -6.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092   -4.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 15  1  0  0  0  0
 20 21  2  0  0  0  0
  3 34  1  1  0  0  0
M  END

HMDB0001533
     RDKit          3D
5,10-Methylene-THF
 56 59  0  0  0  0  0  0  0  0999 V2000
   -9.4210   -1.0914   -0.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0704   -0.7433   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7611    0.0428    0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877    0.3907    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345   -0.0556    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650   -0.8579   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -1.2624   -1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -1.1737   -0.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083    0.3143    0.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    0.0459   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.9880    0.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    0.9560    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.9018    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    1.8202    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    0.7772   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.6575   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    1.6592   -0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.5942   -0.6701 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126   -0.6734   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015   -1.6475    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710   -1.8422   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396   -0.5904    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7898   -0.6889    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    0.5763    0.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -1.0997   -2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140   -1.3491   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -1.2320   -2.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -0.1888   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   -0.0992   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    1.9746    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.0882    1.8459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8669    1.8662    2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1480    1.2197    2.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5988   -1.7072   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2329   -0.7739    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2651   -1.7868   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -1.0081    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540    0.2308   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    2.7340    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.5846    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -1.4820   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    0.3177   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442   -2.6110   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057   -1.3086    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331   -2.6250    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297   -2.2088   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947    0.7992    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376   -2.0971   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -1.0510   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -0.9006   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    2.7465    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    2.4705    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    0.3979    2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    1.9240    3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    2.8974    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    1.3686    3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 15 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  8  2  1  0
 31  9  1  0
 33  4  1  0
 29 12  1  0
  1 34  1  0
  1 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 24 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  1
 32 54  1  0
 32 55  1  0
 33 56  1  0
M  END


  Mrv1652309042000242D          

 34 37  0  0  1  0            999 V2000
    8.2704   -5.4557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472   -5.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0788   -5.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2704   -6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472   -4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -5.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5461   -5.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077   -6.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2668   -3.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -3.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -5.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -6.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -6.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1692   -6.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2333   -7.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -3.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637   -6.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0602   -7.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4732   -6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1857   -6.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0232   -6.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1857   -5.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0318   -6.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409   -6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0318   -5.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4535   -6.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7445   -5.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3227   -5.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1625   -6.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1513   -7.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8717   -6.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092   -4.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 15  1  0  0  0  0
 20 21  2  0  0  0  0
  3 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0001533

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CN(CN1C1=C(NC2)N=C(N)NC1=O)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13?/m1/s1

> <INCHI_KEY>
QYNUQALWYRSVHF-PZORYLMUSA-N

> <FORMULA>
C20H23N7O6

> <MOLECULAR_WEIGHT>
457.4399

> <EXACT_MASS>
457.170981503

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.121777568754574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-[(6aR)-1-hydroxy-3-imino-3H,4H,5H,6H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-2.5554683402543046

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8086133308206467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.005887206521458

> <JCHEM_PKA_STRONGEST_BASIC>
5.611442082182131

> <JCHEM_POLAR_SURFACE_AREA>
190.67999999999998

> <JCHEM_REFRACTIVITY>
134.77110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[(6aR)-1-hydroxy-3-imino-4H,5H,6H,6aH,7H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001533
     RDKit          3D
5,10-Methylene-THF
 56 59  0  0  0  0  0  0  0  0999 V2000
   -9.4210   -1.0914   -0.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0704   -0.7433   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7611    0.0428    0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877    0.3907    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345   -0.0556    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650   -0.8579   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -1.2624   -1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -1.1737   -0.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083    0.3143    0.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    0.0459   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.9880    0.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    0.9560    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.9018    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    1.8202    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    0.7772   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.6575   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    1.6592   -0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.5942   -0.6701 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126   -0.6734   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015   -1.6475    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710   -1.8422   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396   -0.5904    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7898   -0.6889    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    0.5763    0.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -1.0997   -2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140   -1.3491   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -1.2320   -2.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -0.1888   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   -0.0992   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    1.9746    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.0882    1.8459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8669    1.8662    2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1480    1.2197    2.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5988   -1.7072   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2329   -0.7739    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2651   -1.7868   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -1.0081    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540    0.2308   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    2.7340    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.5846    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -1.4820   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    0.3177   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442   -2.6110   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057   -1.3086    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331   -2.6250    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297   -2.2088   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947    0.7992    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376   -2.0971   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -1.0510   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -0.9006   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    2.7465    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    2.4705    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    0.3979    2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    1.9240    3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    2.8974    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    1.3686    3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 15 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  8  2  1  0
 31  9  1  0
 33  4  1  0
 29 12  1  0
  1 34  1  0
  1 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 24 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  1
 32 54  1  0
 32 55  1  0
 33 56  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  N   UNK     0      15.438 -10.184   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      14.088  -9.407   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.947  -9.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.438 -11.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.088  -7.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.745 -10.191   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.819 -10.730   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.940  -7.776   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      17.001 -12.167   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      15.431  -7.079   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      12.745  -7.099   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      11.421  -9.407   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      12.745 -11.721   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.331 -12.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.421  -7.863   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.983 -11.462   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.102 -14.148   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      10.091  -7.099   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      20.652 -11.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.646 -14.148   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.417 -12.818   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.747 -12.060   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      24.310 -12.872   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      22.747 -10.530   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      26.193 -12.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.516 -12.879   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.193 -10.578   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.847 -12.113   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      27.523  -9.818   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      24.869  -9.812   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      30.170 -12.885   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      30.149 -14.407   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      31.494 -12.113   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0      18.497  -8.908   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8   34                                             
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12   13                                                  
CONECT    7    3    9                                                       
CONECT    8    3   10                                                       
CONECT    9    4   14    7                                                  
CONECT   10    5    8                                                       
CONECT   11    5   15                                                       
CONECT   12    6   15                                                       
CONECT   13    6                                                            
CONECT   14    9   16   17                                                  
CONECT   15   11   18   12                                                  
CONECT   16   14   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15                                                            
CONECT   19   16   21                                                       
CONECT   20   17   21                                                       
CONECT   21   19   22   20                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25   28                                                       
CONECT   27   25   29   30                                                  
CONECT   28   26   31                                                       
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    3                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0001533
HETATM    1  N1  UNL     1      -9.421  -1.091  -0.444  1.00  0.00           N  
HETATM    2  C1  UNL     1      -8.070  -0.743  -0.173  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.761   0.043   0.881  1.00  0.00           N  
HETATM    4  C2  UNL     1      -6.488   0.391   1.166  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.434  -0.056   0.372  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.765  -0.858  -0.701  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.827  -1.262  -1.418  1.00  0.00           O  
HETATM    8  N3  UNL     1      -7.051  -1.174  -0.939  1.00  0.00           N  
HETATM    9  N4  UNL     1      -4.108   0.314   0.682  1.00  0.00           N  
HETATM   10  C5  UNL     1      -2.865   0.046  -0.015  1.00  0.00           C  
HETATM   11  N5  UNL     1      -1.904   0.988   0.497  1.00  0.00           N  
HETATM   12  C6  UNL     1      -0.512   0.956   0.318  1.00  0.00           C  
HETATM   13  C7  UNL     1       0.374   1.902   0.792  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.726   1.820   0.595  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.290   0.777  -0.095  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.717   0.658  -0.329  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.456   1.659  -0.228  1.00  0.00           O  
HETATM   18  N6  UNL     1       4.260  -0.594  -0.670  1.00  0.00           N  
HETATM   19  C11 UNL     1       5.713  -0.673  -0.901  1.00  0.00           C  
HETATM   20  C12 UNL     1       6.302  -1.648   0.094  1.00  0.00           C  
HETATM   21  C13 UNL     1       7.771  -1.842  -0.002  1.00  0.00           C  
HETATM   22  C14 UNL     1       8.540  -0.590   0.227  1.00  0.00           C  
HETATM   23  O3  UNL     1       9.790  -0.689   0.043  1.00  0.00           O  
HETATM   24  O4  UNL     1       7.935   0.576   0.610  1.00  0.00           O  
HETATM   25  C15 UNL     1       5.909  -1.100  -2.305  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.914  -1.349  -3.016  1.00  0.00           O  
HETATM   27  O6  UNL     1       7.162  -1.232  -2.866  1.00  0.00           O  
HETATM   28  C16 UNL     1       1.444  -0.189  -0.586  1.00  0.00           C  
HETATM   29  C17 UNL     1       0.065  -0.099  -0.382  1.00  0.00           C  
HETATM   30  C18 UNL     1      -2.642   1.975   1.240  1.00  0.00           C  
HETATM   31  C19 UNL     1      -3.737   1.088   1.846  1.00  0.00           C  
HETATM   32  C20 UNL     1      -4.867   1.866   2.430  1.00  0.00           C  
HETATM   33  N7  UNL     1      -6.148   1.220   2.269  1.00  0.00           N  
HETATM   34  H1  UNL     1      -9.599  -1.707  -1.262  1.00  0.00           H  
HETATM   35  H2  UNL     1     -10.233  -0.774   0.115  1.00  0.00           H  
HETATM   36  H3  UNL     1      -7.265  -1.787  -1.765  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.548  -1.008   0.096  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.954   0.231  -1.114  1.00  0.00           H  
HETATM   39  H6  UNL     1      -0.092   2.734   1.344  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.364   2.585   0.987  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.739  -1.482  -0.775  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.151   0.318  -0.783  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.744  -2.611  -0.041  1.00  0.00           H  
HETATM   44  H11 UNL     1       6.006  -1.309   1.132  1.00  0.00           H  
HETATM   45  H12 UNL     1       8.133  -2.625   0.730  1.00  0.00           H  
HETATM   46  H13 UNL     1       8.030  -2.209  -1.011  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.795   0.799   1.570  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.438  -2.097  -3.357  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.833  -1.051  -1.154  1.00  0.00           H  
HETATM   50  H17 UNL     1      -0.532  -0.901  -0.801  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.085   2.746   0.578  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.074   2.471   2.032  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.241   0.398   2.552  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.673   1.924   3.541  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.829   2.897   2.067  1.00  0.00           H  
HETATM   56  H23 UNL     1      -6.873   1.369   3.007  1.00  0.00           H  
CONECT    1    2   34   35
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    5   33
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   36
CONECT    9   10   31
CONECT   10   11   37   38
CONECT   11   12   30
CONECT   12   13   13   29
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   28
CONECT   16   17   17   18
CONECT   18   19   41
CONECT   19   20   25   42
CONECT   20   21   43   44
CONECT   21   22   45   46
CONECT   22   23   23   24
CONECT   24   47
CONECT   25   26   26   27
CONECT   27   48
CONECT   28   29   29   49
CONECT   29   50
CONECT   30   31   51   52
CONECT   31   32   53
CONECT   32   33   54   55
CONECT   33   56
END

HMDB0001533
     RDKit          3D
5,10-Methylene-THF
 56 59  0  0  0  0  0  0  0  0999 V2000
   -9.4210   -1.0914   -0.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0704   -0.7433   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7611    0.0428    0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4877    0.3907    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345   -0.0556    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650   -0.8579   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -1.2624   -1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -1.1737   -0.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083    0.3143    0.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    0.0459   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.9880    0.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    0.9560    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.9018    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    1.8202    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    0.7772   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.6575   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    1.6592   -0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.5942   -0.6701 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126   -0.6734   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015   -1.6475    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710   -1.8422   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396   -0.5904    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7898   -0.6889    0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    0.5763    0.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -1.0997   -2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140   -1.3491   -3.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -1.2320   -2.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -0.1888   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   -0.0992   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    1.9746    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.0882    1.8459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8669    1.8662    2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1480    1.2197    2.2688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5988   -1.7072   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2329   -0.7739    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2651   -1.7868   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -1.0081    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540    0.2308   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    2.7340    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.5846    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -1.4820   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    0.3177   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442   -2.6110   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057   -1.3086    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331   -2.6250    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297   -2.2088   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947    0.7992    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376   -2.0971   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -1.0510   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -0.9006   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    2.7465    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    2.4705    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    0.3979    2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    1.9240    3.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    2.8974    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    1.3686    3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 15 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  8  2  1  0
 31  9  1  0
 33  4  1  0
 29 12  1  0
  1 34  1  0
  1 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 24 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  1
 32 54  1  0
 32 55  1  0
 33 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6R)-5,10-Methylenetetrahydrofolate	Kegg
(6R)-5,10-Methylenetetrahydrofolic acid	Generator
5,10-Methenyltetrahydropteroylglutamate	HMDB
5,10-Methylene-6-hydrofolate	HMDB
5,10-Methylene-6-hydrofolic acid	HMDB
5,10-Methylenetetrahydrofolate	HMDB
5,10-Methylenetetrahydrofolic acid	HMDB
N5>,N10-methylenetetrahydrofolate	HMDB
5,10-Methylene-5,6,7,8-tetrahydrofolate	HMDB
Tetrahydromethylenefolate	HMDB
5,10-Methylenetetrahydrofolate, (D-glu)-isomer	HMDB
CH2H4Folate	HMDB
5,10-Methylenetetrahydrofolate monohydrochloride, (L-glu)-isomer	HMDB
5,10-Methylenetetrahydrofolate, (L-glu)-(S)-isomer	HMDB

Chemical Formula

C₂₀H₂₃N₇O₆

Average Molecular Weight

457.4399

Monoisotopic Molecular Weight

457.170981503

IUPAC Name

2-({4-[(6aR)-1-hydroxy-3-imino-3H,4H,5H,6H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid

Traditional Name

2-({4-[(6aR)-1-hydroxy-3-imino-4H,5H,6H,6aH,7H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid

CAS Registry Number

31690-11-6

SMILES

[H][C@@]12CN(CN1C1=C(NC2)N=C(N)NC1=O)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13?/m1/s1

InChI Key

QYNUQALWYRSVHF-PZORYLMUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids

Alternative Parents

Substituents

Tetrahydrofolic acid
Glutamic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Hippuric acid or derivatives
Phenylimidazolidine
Alpha-amino acid or derivatives
Benzamide
Benzoic acid or derivatives
Imidazopyrazine
Benzoyl
Dialkylarylamine
Aniline or substituted anilines
Pyrimidone
Aminopyrimidine
Secondary aliphatic/aromatic amine
Benzenoid
Pyrimidine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous amide
Imidazolidine
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary amine
Azacycle
Carboxylic acid
Carboxylic acid derivative
Primary amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0001533)

Cellular substructure

Organelle

Mitochondria

Mitochondria (HMDB: HMDB0001533)

Mitochondria (HMDB: HMDB0001533)

Biofluid or Excreta

Blood (HMDB: HMDB0001533)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18160726)

Source

Endogenous

Endogenous (HMDB: HMDB0001533)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Ammonia Recycling (HMDB: HMDB0001533)
Folate Metabolism (HMDB: HMDB0001533)
Glycine and Serine Metabolism (HMDB: HMDB0001533)
Methionine Metabolism (PathBank: SMP0000033)
Pyrimidine Metabolism (PathBank: SMP0000046)
Glycine Biosynthesis (PathBank: SMP0000828)
Pantothenate and CoA Biosynthesis (PathBank: SMP0000848)
One Carbon Pool by Folate (PathBank: SMP0001750)
Glycine Metabolism (PathBank: SMP0002320)
Serine Metabolism (PathBank: SMP0002323)
Pantothenate and CoA Biosynthesis (PathBank: SMP0002364)
One Carbon Pool by Folate I (PathBank: SMP0002369)

Ammonia Recycling (HMDB: HMDB0001533)

Disease pathway

Cystathionine beta-Synthase Deficiency (PathBank: SMP0000177)
Hypermethioninemia (PathBank: SMP0000341)
S-Adenosylhomocysteine (SAH) Hydrolase Deficiency (PathBank: SMP0000214)
Glycine N-Methyltransferase Deficiency (PathBank: SMP0000222)
Methylenetetrahydrofolate Reductase Deficiency (MTHFRD) (PathBank: SMP0000340)
Methionine Adenosyltransferase Deficiency (PathBank: SMP0000221)
beta-Ureidopropionase Deficiency (PathBank: SMP0000172)
UMP Synthase Deficiency (Orotic Aciduria) (PathBank: SMP0000219)
Dihydropyrimidinase Deficiency (PathBank: SMP0000178)
MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy) (PathBank: SMP0000202)
Dimethylglycine Dehydrogenase Deficiency (PathBank: SMP0000242)
Dihydropyrimidine Dehydrogenase Deficiency (DHPD) (PathBank: SMP0000179)
Sarcosinemia (PathBank: SMP0000244)
Non-Ketotic Hyperglycinemia (PathBank: SMP0000223)
Hyperglycinemia, Non-Ketotic (PathBank: SMP0000485)
Homocystinuria-Megaloblastic Anemia Due to Defect in Cobalamin Metabolism, cblG Complementation Type (PathBank: SMP0000570)
3-Phosphoglycerate Dehydrogenase Deficiency (PathBank: SMP0000721)
Folate Malabsorption, Hereditary (PathBank: SMP0000724)
Sarcosine Oncometabolite Pathway (PathBank: SMP0002313)

Drug action pathway

Methotrexate Action Pathway (PathBank: SMP0000432)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	192.063	30932474
[M-H]-	Not Available	192.063	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000340

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	-2.6	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	5.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	190.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.77 m³·mol⁻¹	ChemAxon
Polarizability	46.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	207.575	31661259
DarkChem	[M-H]-	202.611	31661259
AllCCS	[M+H]+	199.87	32859911
AllCCS	[M-H]-	197.206	32859911
DeepCCS	[M-2H]-	231.11	30932474
DeepCCS	[M+Na]+	206.626	30932474
AllCCS	[M+H]+	199.9	32859911
AllCCS	[M+H-H2O]+	198.1	32859911
AllCCS	[M+NH4]+	201.5	32859911
AllCCS	[M+Na]+	202.0	32859911
AllCCS	[M-H]-	197.2	32859911
AllCCS	[M+Na-2H]-	197.7	32859911
AllCCS	[M+HCOO]-	198.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,10-Methylene-THF	[H][C@@]12CN(CN1C1=C(NC2)N=C(N)NC1=O)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O	5275.0	Standard polar	33892256
5,10-Methylene-THF	[H][C@@]12CN(CN1C1=C(NC2)N=C(N)NC1=O)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O	3996.9	Standard non polar	33892256
5,10-Methylene-THF	[H][C@@]12CN(CN1C1=C(NC2)N=C(N)NC1=O)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O	5234.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,10-Methylene-THF,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(=O)O	4680.5	Semi standard non polar	33892256
5,10-Methylene-THF,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1	4707.0	Semi standard non polar	33892256
5,10-Methylene-THF,1TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2	4863.5	Semi standard non polar	33892256
5,10-Methylene-THF,1TMS,isomer #4	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)CN2C2=C1N=C(N)[NH]C2=O	4613.3	Semi standard non polar	33892256
5,10-Methylene-THF,1TMS,isomer #5	C[Si](C)(C)N1C(N)=NC2=C(C1=O)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2	4790.5	Semi standard non polar	33892256
5,10-Methylene-THF,1TMS,isomer #6	C[Si](C)(C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(CCC(=O)O)C(=O)O	4679.6	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4527.6	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #10	C[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2)[Si](C)(C)C	4700.3	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2	4799.7	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #12	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2	4660.7	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C	4618.8	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #14	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)CN2C2=C1N=C(N)[NH]C2=O	4452.5	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #15	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)CN2C2=C1N=C(N)N([Si](C)(C)C)C2=O	4605.6	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #16	C[Si](C)(C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)C(CCC(=O)O)C(=O)O	4616.5	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C[C@H]1CN2	4672.6	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4502.7	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(=O)O	4418.4	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O	4629.6	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2	4677.2	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4548.1	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1	4455.5	Semi standard non polar	33892256
5,10-Methylene-THF,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1	4639.5	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2	4528.0	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2	4184.9	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2	6454.8	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4452.1	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4185.5	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	6466.1	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O	4435.6	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O	4214.3	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O	6428.9	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1	4559.0	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1	4284.4	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1	6276.8	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2	4639.2	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2	4253.2	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2	6366.3	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #14	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2	4526.7	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #14	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2	4215.8	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #14	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2	6441.8	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4464.2	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4180.8	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	6162.7	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4306.2	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4084.4	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	6154.2	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4474.5	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4143.1	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	6400.7	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #18	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1	4448.9	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #18	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1	4149.1	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #18	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1	6333.4	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #19	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2)[Si](C)(C)C	4728.3	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #19	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2)[Si](C)(C)C	4460.8	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #19	C[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2)[Si](C)(C)C	6391.8	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4421.7	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4091.6	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	6276.2	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #20	C[Si](C)(C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(CCC(=O)O)C(=O)O	4546.1	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #20	C[Si](C)(C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(CCC(=O)O)C(=O)O	4333.2	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #20	C[Si](C)(C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(CCC(=O)O)C(=O)O	6331.7	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #21	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)CN2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4512.4	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #21	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)CN2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4356.3	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #21	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)CN2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	6131.8	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #22	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2	4634.6	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #22	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2	4316.1	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #22	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2	6410.2	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #23	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C	4632.3	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #23	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C	4329.7	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #23	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C	6174.1	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #24	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4472.0	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #24	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4238.6	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #24	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	6209.0	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #25	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)CN2C2=C1N=C(N)N([Si](C)(C)C)C2=O	4444.8	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #25	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)CN2C2=C1N=C(N)N([Si](C)(C)C)C2=O	4199.6	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #25	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)CN2C2=C1N=C(N)N([Si](C)(C)C)C2=O	6360.5	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4292.6	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4069.9	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	6211.3	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4480.2	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4125.5	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	6447.7	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O	4551.9	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O	4358.8	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O	6372.2	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C[C@H]1CN2	4646.6	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C[C@H]1CN2	4336.8	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C[C@H]1CN2	6459.0	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2	4498.7	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2	4249.9	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2	6505.7	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #8	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C	4455.0	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #8	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C	4249.3	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #8	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C	6250.7	Standard polar	33892256
5,10-Methylene-THF,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4263.8	Semi standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4125.4	Standard non polar	33892256
5,10-Methylene-THF,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	6217.4	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4469.2	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4265.8	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	5911.9	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O	4606.1	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O	4417.1	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O	5947.0	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2	4490.2	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2	4290.4	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2	6064.2	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #12	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C	4482.3	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #12	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C	4266.8	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #12	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C	5849.6	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4311.7	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4198.6	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #13	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	5879.9	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4278.2	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4172.5	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #14	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	6110.8	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4445.9	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4310.6	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	5910.2	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1	4408.9	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1	4271.9	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1	5712.1	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1	4591.8	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1	4358.6	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1	5867.0	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #18	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2	4506.2	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #18	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2	4267.1	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #18	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2	6013.5	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #19	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4490.6	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #19	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4211.9	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #19	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	5775.8	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2	4522.8	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2	4209.6	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2	6016.7	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #20	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4340.1	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #20	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4169.5	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #20	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	5831.9	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4319.3	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4146.4	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	6055.8	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #22	C[Si](C)(C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(CCC(=O)O)C(=O)O	4571.1	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #22	C[Si](C)(C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(CCC(=O)O)C(=O)O	4422.6	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #22	C[Si](C)(C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(CCC(=O)O)C(=O)O	5915.6	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #23	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)CN2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4585.5	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #23	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)CN2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4415.2	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #23	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)CN2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	5770.2	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #24	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)CN2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4393.4	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #24	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)CN2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4332.8	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #24	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)CN2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	5763.7	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #25	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4486.1	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #25	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4278.5	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #25	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	5818.3	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2	4428.7	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2	4200.5	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #3	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2	6074.2	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4358.5	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4126.7	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	5816.9	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4179.8	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4072.5	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C	5921.7	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4357.1	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4135.2	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	6140.6	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4326.8	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4111.7	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	6107.1	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4418.0	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4335.7	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	5962.4	Standard polar	33892256
5,10-Methylene-THF,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O	4401.7	Semi standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O	4318.5	Standard non polar	33892256
5,10-Methylene-THF,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O	5788.3	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4373.7	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4305.5	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	5565.5	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O	4486.0	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O	4374.2	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O	5454.3	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4355.2	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4240.4	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #11	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	5527.1	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4316.4	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4290.3	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	5416.9	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #13	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4468.5	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #13	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4394.8	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #13	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	5545.3	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1	4495.2	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1	4337.9	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1	5394.5	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4382.2	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4223.9	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #15	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	5486.4	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #16	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)CN2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4460.5	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #16	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)CN2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4406.8	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #16	C[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)CN2C2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	5456.1	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4342.4	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4234.7	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	5381.2	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4512.7	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4328.2	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	5518.3	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2	4423.2	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2	4246.8	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2	5676.9	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #5	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4394.3	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #5	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4165.6	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #5	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	5452.0	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4260.5	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4141.5	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	5503.0	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4229.8	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	4129.6	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C	5852.9	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4288.9	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4309.5	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	5457.2	Standard polar	33892256
5,10-Methylene-THF,5TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4461.6	Semi standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4410.4	Standard non polar	33892256
5,10-Methylene-THF,5TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	5586.9	Standard polar	33892256
5,10-Methylene-THF,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4251.6	Semi standard non polar	33892256
5,10-Methylene-THF,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4268.9	Standard non polar	33892256
5,10-Methylene-THF,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)[NH]C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	5089.9	Standard polar	33892256
5,10-Methylene-THF,6TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4418.2	Semi standard non polar	33892256
5,10-Methylene-THF,6TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4370.4	Standard non polar	33892256
5,10-Methylene-THF,6TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	5212.0	Standard polar	33892256
5,10-Methylene-THF,6TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4420.3	Semi standard non polar	33892256
5,10-Methylene-THF,6TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	4310.9	Standard non polar	33892256
5,10-Methylene-THF,6TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C	5078.5	Standard polar	33892256
5,10-Methylene-THF,6TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4310.7	Semi standard non polar	33892256
5,10-Methylene-THF,6TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	4193.4	Standard non polar	33892256
5,10-Methylene-THF,6TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C	5174.5	Standard polar	33892256
5,10-Methylene-THF,6TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4370.5	Semi standard non polar	33892256
5,10-Methylene-THF,6TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4385.4	Standard non polar	33892256
5,10-Methylene-THF,6TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	5161.2	Standard polar	33892256
5,10-Methylene-THF,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4394.1	Semi standard non polar	33892256
5,10-Methylene-THF,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	4374.6	Standard non polar	33892256
5,10-Methylene-THF,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C)C4=C(C(=O)N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N4)N3C2)C=C1)[Si](C)(C)C	5128.1	Standard polar	33892256
5,10-Methylene-THF,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(=O)O	4955.9	Semi standard non polar	33892256
5,10-Methylene-THF,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1	4960.5	Semi standard non polar	33892256
5,10-Methylene-THF,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2	5062.1	Semi standard non polar	33892256
5,10-Methylene-THF,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)CN2C2=C1N=C(N)[NH]C2=O	4871.2	Semi standard non polar	33892256
5,10-Methylene-THF,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(N)=NC2=C(C1=O)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2	4982.2	Semi standard non polar	33892256
5,10-Methylene-THF,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(CCC(=O)O)C(=O)O	4924.5	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	5024.5	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2)[Si](C)(C)C(C)(C)C	5095.4	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2	5198.8	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	5081.9	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C(C)(C)C	5055.6	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)CN2C2=C1N=C(N)[NH]C2=O	4904.9	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)CN2C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	5058.7	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)C(CCC(=O)O)C(=O)O	5064.9	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C[C@H]1CN2	5122.7	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	5018.1	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(=O)O	4942.0	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O	5102.1	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	5128.9	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	5017.9	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1	4951.3	Semi standard non polar	33892256
5,10-Methylene-THF,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1	5106.7	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	5129.5	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	4910.1	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	6271.2	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	5122.6	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	4862.0	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	6260.1	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O	5125.5	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O	4837.8	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O	6257.5	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N4)N3C2)C=C1	5189.5	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N4)N3C2)C=C1	4957.7	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N4)N3C2)C=C1	6094.9	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	5260.5	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	4959.3	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	6167.6	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	5139.3	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	4917.6	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	6276.7	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C(C)(C)C	5101.4	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C(C)(C)C	4828.7	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C(C)(C)C	6071.1	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	4957.4	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	4727.7	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	6084.7	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	5132.8	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	4844.9	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	6220.4	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1	5144.3	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1	4791.9	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1	6194.9	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2)[Si](C)(C)C(C)(C)C	5296.0	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2)[Si](C)(C)C(C)(C)C	5108.0	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N(C1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2)[Si](C)(C)C(C)(C)C	6157.0	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	5065.8	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	4796.2	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	6138.2	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N4)N3C2)C=C1)C(CCC(=O)O)C(=O)O	5151.9	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N4)N3C2)C=C1)C(CCC(=O)O)C(=O)O	4969.6	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N4)N3C2)C=C1)C(CCC(=O)O)C(=O)O	6132.1	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)CN2C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	5134.6	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)CN2C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	4947.6	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)CN2C2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	6007.4	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	5241.8	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	4983.5	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	6204.3	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C(C)(C)C	5247.1	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C(C)(C)C	4938.5	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C(C)(C)C	6040.1	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C(C)(C)C	5077.7	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C(C)(C)C	4851.5	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2[Si](C)(C)C(C)(C)C	6115.5	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)CN2C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	5101.1	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)CN2C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	4814.0	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N1C[C@@H]2CN(C3=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)CN2C2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	6219.2	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4966.0	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4730.4	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	6112.1	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	5125.0	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4844.9	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)N([Si](C)(C)C(C)(C)C)C(N)=N4)N3C2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	6243.9	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N4)N3C2)C=C1)C(=O)O	5183.1	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N4)N3C2)C=C1)C(=O)O	5001.3	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C1=CC=C(N2C[C@H]3CNC4=C(C(=O)[NH]C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N4)N3C2)C=C1)C(=O)O	6154.0	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C[C@H]1CN2	5256.1	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C[C@H]1CN2	5004.9	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)N1[Si](C)(C)C(C)(C)C)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C[C@H]1CN2	6225.6	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	5131.1	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	4931.3	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C[C@H]1CN2	6310.2	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C(C)(C)C	5071.0	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C(C)(C)C	4868.2	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC2=C(C(=O)[NH]1)N1CN(C3=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C[C@H]1CN2[Si](C)(C)C(C)(C)C	6128.5	Standard polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	4940.5	Semi standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	4734.2	Standard non polar	33892256
5,10-Methylene-THF,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C1=CC=C(N2C[C@H]3CN([Si](C)(C)C(C)(C)C)C4=C(C(=O)[NH]C(N)=N4)N3C2)C=C1)[Si](C)(C)C(C)(C)C	6123.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,10-Methylene-THF GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1635900000-4b2ed6618451a7e931b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,10-Methylene-THF GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2129050000-80e96fb3203322200945	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,10-Methylene-THF GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,10-Methylene-THF GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,10-Methylene-THF 10V, Positive-QTOF	splash10-08fu-0003900000-ce1f75a98c0216d169e2	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,10-Methylene-THF 20V, Positive-QTOF	splash10-03di-0229400000-c8c29bf14ef80a73f864	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,10-Methylene-THF 40V, Positive-QTOF	splash10-02u3-1192000000-ab556f50884c7b4fdcbe	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,10-Methylene-THF 10V, Negative-QTOF	splash10-0a4i-0001900000-6ba3ddeb1f652fdc6b6b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,10-Methylene-THF 20V, Negative-QTOF	splash10-08fr-1225900000-82b75909f87dfeb54211	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,10-Methylene-THF 40V, Negative-QTOF	splash10-0006-9553000000-5aca24c246430955de51	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,10-Methylene-THF 10V, Positive-QTOF	splash10-0bt9-0006900000-dd6e195db40930799024	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,10-Methylene-THF 20V, Positive-QTOF	splash10-03di-0109200000-aa6336e6c1c41c98d390	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,10-Methylene-THF 40V, Positive-QTOF	splash10-01q9-1695000000-8b9546bbad524392a35b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,10-Methylene-THF 10V, Negative-QTOF	splash10-000f-0009800000-1ef964ba403eb61f6bf0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,10-Methylene-THF 20V, Negative-QTOF	splash10-01w3-1407900000-f4b4d0db119b458049fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,10-Methylene-THF 40V, Negative-QTOF	splash10-0udl-5935200000-5fa8390660d5a558ac8b	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Mitochondria

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
One carbon pool by folate	Not Available
Glycine, serine and threonine metabolism	Not Available
Nitrogen metabolism	Not Available
Methylenetetrahydrofolate Reductase Deficiency (MTHFRD)		Not Available
Methotrexate Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.01 (0.0-0.21) uM	Adult (>18 years old)	Both	Normal	18160726	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

34022

Wikipedia Link

Not Available

METLIN ID

6304

PubChem Compound

439175

PDB ID

Not Available

ChEBI ID

15636

Food Biomarker Ontology

Not Available

VMH ID

MLTHF

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Agrawal, Nitish; Mihai, Cornelia; Kohen, Amnon. Microscale synthesis of isotopically labeled R-[6-xH]N5,N10-methylene-5,6,7,8-tetrahydrofolate as a cofactor for thymidylate synthase. Analytical Biochemistry (2004), 328(1), 44-50.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 11 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Methylenetetrahydrofolate reductase

General function:: Involved in methylenetetrahydrofolate reductase (NADPH) activity
Specific function:: Catalyzes the conversion of 5,10-methylenetetrahydrofolate to 5-methyltetrahydrofolate, a co-substrate for homocysteine remethylation to methionine.
Gene Name:: MTHFR
Uniprot ID:: P42898
Molecular weight:: 74595.895

Reactions

5-Methyltetrahydrofolic acid + NAD(P)(+) → 5,10-Methylene-THF + NAD(P)H	details
5-Methyltetrahydrofolic acid + NADP → 5,10-Methylene-THF + NADPH + Hydrogen Ion	details
5-Methyltetrahydrofolic acid + NAD → 5,10-Methylene-THF + NADH + Hydrogen Ion	details

Enzyme Details

2. Aminomethyltransferase, mitochondrial

General function:: Involved in aminomethyltransferase activity
Specific function:: The glycine cleavage system catalyzes the degradation of glycine.
Gene Name:: AMT
Uniprot ID:: P48728
Molecular weight:: 43945.65

Reactions

[Protein]-S(8)-aminomethyldihydrolipoyllysine + Tetrahydrofolic acid → [protein]-dihydrolipoyllysine + 5,10-Methylene-THF + Ammonia	details
Glycine + Tetrahydrofolic acid + NAD → 5,10-Methylene-THF + Ammonia + Carbon dioxide + NADH + Hydrogen Ion	details
S-Aminomethyldihydrolipoylprotein + Tetrahydrofolic acid → Dihydrolipoylprotein + 5,10-Methylene-THF + Ammonia	details

Enzyme Details

3. Serine hydroxymethyltransferase, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Contributes to the de novo mitochondrial thymidylate biosynthesis pathway. Required to prevent uracil accumulation in mtDNA. Interconversion of serine and glycine. Associates with mitochondrial DNA.
Gene Name:: SHMT2
Uniprot ID:: P34897
Molecular weight:: 54862.125

Reactions

5,10-Methylene-THF + Glycine + Water → Tetrahydrofolic acid + L-Serine	details

Enzyme Details

4. Serine hydroxymethyltransferase, cytosolic

General function:: Involved in catalytic activity
Specific function:: Interconversion of serine and glycine.
Gene Name:: SHMT1
Uniprot ID:: P34896
Molecular weight:: 53082.18

Reactions

5,10-Methylene-THF + Glycine + Water → Tetrahydrofolic acid + L-Serine	details

Enzyme Details

5. Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: MTHFD2
Uniprot ID:: P13995
Molecular weight:: 37894.775

Reactions

5,10-Methylene-THF + NAD → 5,10-Methenyltetrahydrofolic acid + NADH	details

Enzyme Details

6. C-1-tetrahydrofolate synthase, cytoplasmic

General function:: Involved in formate-tetrahydrofolate ligase activity
Specific function:: Not Available
Gene Name:: MTHFD1
Uniprot ID:: P11586
Molecular weight:: 101530.36

Reactions

5,10-Methylene-THF + NADP → 5,10-Methenyltetrahydrofolic acid + NADPH	details

Enzyme Details

7. Glycine cleavage system H protein, mitochondrial

General function:: Involved in glycine catabolic process
Specific function:: The glycine cleavage system catalyzes the degradation of glycine. The H protein shuttles the methylamine group of glycine from the P protein to the T protein.
Gene Name:: GCSH
Uniprot ID:: P23434
Molecular weight:: Not Available

Reactions

Glycine + Tetrahydrofolic acid + NAD → 5,10-Methylene-THF + Ammonia + Carbon dioxide + NADH + Hydrogen Ion	details

Enzyme Details

8. Thymidylate synthase

General function:: Involved in thymidylate synthase activity
Specific function:: Contributes to the de novo mitochondrial thymidylate biosynthesis pathway.
Gene Name:: TYMS
Uniprot ID:: P04818
Molecular weight:: 35715.65

Reactions

5,10-Methylene-THF + dUMP → Dihydrofolic acid + 5-Thymidylic acid	details

Enzyme Details

9. Probable bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase 2

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: MTHFD2L
Uniprot ID:: Q9H903
Molecular weight:: 37315.11

Reactions

5,10-Methylene-THF + NAD → 5,10-Methenyltetrahydrofolic acid + NADH	details

Enzyme Details

10. Monofunctional C1-tetrahydrofolate synthase, mitochondrial

General function:: Involved in formate-tetrahydrofolate ligase activity
Specific function:: May provide the missing metabolic reaction required to link the mitochondria and the cytoplasm in the mammalian model of one-carbon folate metabolism in embryonic an transformed cells complementing thus the enzymatic activities of MTHFD2 (By similarity).
Gene Name:: MTHFD1L
Uniprot ID:: Q6UB35
Molecular weight:: 105888.19

Only showing the first 10 proteins. There are 11 proteins in total.

Show all enzymes and transporters

Showing metabocard for 5,10-Methylene-THF (HMDB0001533)

MOL for HMDB0001533 (5,10-Methylene-THF)

3D MOL for HMDB0001533 (5,10-Methylene-THF)

3D SDF for HMDB0001533 (5,10-Methylene-THF)

3D-SDF for HMDB0001533 (5,10-Methylene-THF)

PDB for HMDB0001533 (5,10-Methylene-THF)

3D PDB for HMDB0001533 (5,10-Methylene-THF)

SMILES for HMDB0001533 (5,10-Methylene-THF)

INCHI for HMDB0001533 (5,10-Methylene-THF)

Structure for HMDB0001533 (5,10-Methylene-THF)

3D Structure for HMDB0001533 (5,10-Methylene-THF)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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