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Showing metabocard for AB-MECA (HMDB0242721)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-07 07:31:20 UTC
Update Date2021-09-26 22:50:26 UTC
HMDB IDHMDB0242721
Secondary Accession NumbersNone
Metabolite Identification
Common NameAB-MECA
Description(2S,3R,4R,5R)-5-[6-[(4-Aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide, also known as N(6)-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide, belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on (2S,3R,4R,5R)-5-[6-[(4-Aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ab-meca is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically AB-MECA is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242721 (AB-MECA)


  Mrv1652309072109412D          

 29 32  0  0  0  0            999 V2000
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -6.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
  7 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
Download

3D MOL for HMDB0242721 (AB-MECA)

HMDB0247740
     RDKit          3D
(2S,3R,4R,5R)-5-[6-[(4-Aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-me...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -8.3207   -0.4526   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9198   -0.8787   -0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859    0.0168    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    1.1959    0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773   -0.3765    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    0.6234    0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    0.6424   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.8366    0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    0.8447    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    1.0623    2.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    1.2012    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    1.4372    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    1.5738    1.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    1.8206    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    0.7262    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    0.9578   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.0044   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -1.2470   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -2.2752   -1.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -1.5090    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -0.5262    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.5236   -0.7026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.3818   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    1.1530   -1.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    1.0570   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -0.6534   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -0.5010   -2.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -0.9433   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -2.3126   -1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8884   -1.3007    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4026    0.4190    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6316   -0.2085   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619   -1.8540   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -1.2134    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    1.4579   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    0.6920    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.4975    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    1.9758    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    2.7991    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    1.9402   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039    0.2534   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019   -3.2413   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   -2.0331   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -2.4931    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.7343    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    1.4601   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -1.4765   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -1.4214   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -0.4240   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -2.4777   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  5  1  0
 25  8  1  0
 25 11  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END
Download

3D SDF for HMDB0242721 (AB-MECA)


  Mrv1652309072109412D          

 29 32  0  0  0  0            999 V2000
   -2.4317    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -6.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
  7 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242721

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)

> <INCHI_KEY>
LDYMCRRFCMRFKB-UHFFFAOYSA-N

> <FORMULA>
C18H21N7O4

> <MOLECULAR_WEIGHT>
399.411

> <EXACT_MASS>
399.165502184

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23670741553926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(6-{[(4-aminophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.1567046369999998

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.796733568931767

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.393443263929093

> <JCHEM_PKA_STRONGEST_BASIC>
4.267718132744065

> <JCHEM_POLAR_SURFACE_AREA>
160.43999999999997

> <JCHEM_REFRACTIVITY>
104.58829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(6-{[(4-aminophenyl)methyl]amino}purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242721 (AB-MECA)

HMDB0247740
     RDKit          3D
(2S,3R,4R,5R)-5-[6-[(4-Aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-me...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -8.3207   -0.4526   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9198   -0.8787   -0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859    0.0168    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    1.1959    0.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773   -0.3765    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    0.6234    0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    0.6424   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.8366    0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    0.8447    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    1.0623    2.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    1.2012    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    1.4372    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    1.5738    1.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    1.8206    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    0.7262    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    0.9578   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.0044   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -1.2470   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -2.2752   -1.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -1.5090    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196   -0.5262    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.5236   -0.7026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    1.3818   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    1.1530   -1.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    1.0570   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -0.6534   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -0.5010   -2.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -0.9433   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -2.3126   -1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8884   -1.3007    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4026    0.4190    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6316   -0.2085   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619   -1.8540   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -1.2134    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    1.4579   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    0.6920    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.4975    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    1.9758    2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    2.7991    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    1.9402   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039    0.2534   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019   -3.2413   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   -2.0331   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -2.4931    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -0.7343    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    1.4601   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -1.4765   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -1.4214   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -0.4240   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -2.4777   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  5  1  0
 25  8  1  0
 25 11  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END
Download

PDB for HMDB0242721 (AB-MECA)

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.539   6.766   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.293   5.860   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.864 -11.313   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
CONECT   28    7                                                            
CONECT   29    6                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END
Download

3D PDB for HMDB0242721 (AB-MECA)

COMPND    HMDB0242749
HETATM    1  C1  UNL     1      -7.737   2.313  -1.703  1.00  0.00           C  
HETATM    2  N1  UNL     1      -7.058   1.349  -0.884  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.691   1.534  -0.582  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.043   2.534  -1.016  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.970   0.567   0.252  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.638   0.919   0.439  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.000  -0.233   0.838  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.579  -0.125   0.622  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.025   0.714  -0.266  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.296   0.589  -0.239  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.611  -0.332   0.665  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.820  -0.871   1.117  1.00  0.00           C  
HETATM   13  N4  UNL     1       3.050  -0.428   0.578  1.00  0.00           N  
HETATM   14  C8  UNL     1       4.281  -0.989   1.051  1.00  0.00           C  
HETATM   15  C9  UNL     1       5.467  -0.414   0.382  1.00  0.00           C  
HETATM   16  C10 UNL     1       6.088   0.705   0.906  1.00  0.00           C  
HETATM   17  C11 UNL     1       7.207   1.255   0.283  1.00  0.00           C  
HETATM   18  C12 UNL     1       7.716   0.687  -0.876  1.00  0.00           C  
HETATM   19  N5  UNL     1       8.850   1.261  -1.491  1.00  0.00           N  
HETATM   20  C13 UNL     1       7.087  -0.431  -1.392  1.00  0.00           C  
HETATM   21  C14 UNL     1       5.975  -0.966  -0.759  1.00  0.00           C  
HETATM   22  N6  UNL     1       1.795  -1.818   2.073  1.00  0.00           N  
HETATM   23  C15 UNL     1       0.647  -2.249   2.593  1.00  0.00           C  
HETATM   24  N7  UNL     1      -0.509  -1.729   2.157  1.00  0.00           N  
HETATM   25  C16 UNL     1      -0.569  -0.784   1.209  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.620  -1.359   0.057  1.00  0.00           C  
HETATM   27  O3  UNL     1      -3.971  -2.367   0.958  1.00  0.00           O  
HETATM   28  C18 UNL     1      -4.862  -0.728  -0.525  1.00  0.00           C  
HETATM   29  O4  UNL     1      -4.642  -0.398  -1.856  1.00  0.00           O  
HETATM   30  H1  UNL     1      -7.133   3.226  -1.878  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.689   2.651  -1.244  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.999   1.909  -2.718  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.555   0.524  -0.515  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.463   0.391   1.229  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.220  -0.351   1.939  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.533   1.421  -0.939  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.024   0.307  -0.161  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.342  -0.798   2.143  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.264  -2.098   0.903  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.724   1.183   1.814  1.00  0.00           H  
HETATM   41  H12 UNL     1       7.713   2.129   0.670  1.00  0.00           H  
HETATM   42  H13 UNL     1       9.468   1.903  -0.945  1.00  0.00           H  
HETATM   43  H14 UNL     1       9.106   1.074  -2.472  1.00  0.00           H  
HETATM   44  H15 UNL     1       7.508  -0.850  -2.296  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.506  -1.827  -1.173  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.578  -3.015   3.371  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.013  -1.726  -0.767  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.560  -1.986   1.652  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.759  -1.358  -0.384  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.283  -0.916  -2.419  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33
CONECT    3    4    4    5
CONECT    5    6   28   34
CONECT    6    7
CONECT    7    8   26   35
CONECT    8    9   25
CONECT    9   10   10   36
CONECT   10   11
CONECT   11   12   12   25
CONECT   12   13   22
CONECT   13   14   37
CONECT   14   15   38   39
CONECT   15   16   16   21
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   19   20
CONECT   19   42   43
CONECT   20   21   21   44
CONECT   21   45
CONECT   22   23   23
CONECT   23   24   46
CONECT   24   25   25
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   49
CONECT   29   50
END
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SMILES for HMDB0242721 (AB-MECA)

CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC=C(N)C=C1
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INCHI for HMDB0242721 (AB-MECA)

InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N(6)-(4-Amino-3-iodobenzyl)adenosine-5'-N-methyluronamideHMDB
5-(6-{[(4-aminophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboximidateGenerator
Chemical FormulaC18H21N7O4
Average Molecular Weight399.411
Monoisotopic Molecular Weight399.165502184
IUPAC Name5-(6-{[(4-aminophenyl)methyl]amino}-9H-purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide
Traditional Name5-(6-{[(4-aminophenyl)methyl]amino}purin-9-yl)-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CAS Registry NumberNot Available
SMILES
CNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC=C(N)C=C1
InChI Identifier
InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)
InChI KeyLDYMCRRFCMRFKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleosides
Sub ClassNot Available
Direct ParentPurine nucleosides
Alternative Parents
Substituents
  • Purine nucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • 6-alkylaminopurine
  • 6-aminopurine
  • Imidazopyrimidine
  • Purine
  • Benzylamine
  • Aniline or substituted anilines
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Monocyclic benzene moiety
  • N-substituted imidazole
  • Pyrimidine
  • Imidolactam
  • Benzenoid
  • Tetrahydrofuran
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Secondary alcohol
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • 1,2-diol
  • Carboxamide group
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Secondary amine
  • Carboxylic acid derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.01ALOGPS
logP-1.2ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)12.39ChemAxon
pKa (Strongest Basic)4.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area160.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity104.59 m³·mol⁻¹ChemAxon
Polarizability41.24 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+183.6130932474
DeepCCS[M-H]-181.25230932474
DeepCCS[M-2H]-215.31330932474
DeepCCS[M+Na]+190.54130932474
AllCCS[M+H]+194.732859911
AllCCS[M+H-H2O]+192.332859911
AllCCS[M+NH4]+197.032859911
AllCCS[M+Na]+197.632859911
AllCCS[M-H]-190.132859911
AllCCS[M+Na-2H]-190.132859911
AllCCS[M+HCOO]-190.332859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
AB-MECA,1TMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O3950.1Semi standard non polar33892256
AB-MECA,1TMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O3566.5Standard non polar33892256
AB-MECA,1TMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O6506.4Standard polar33892256
AB-MECA,1TMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C3959.1Semi standard non polar33892256
AB-MECA,1TMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C3557.5Standard non polar33892256
AB-MECA,1TMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C6509.9Standard polar33892256
AB-MECA,1TMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O4162.2Semi standard non polar33892256
AB-MECA,1TMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O3736.8Standard non polar33892256
AB-MECA,1TMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O6468.3Standard polar33892256
AB-MECA,1TMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C4062.8Semi standard non polar33892256
AB-MECA,1TMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C3758.6Standard non polar33892256
AB-MECA,1TMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C6593.2Standard polar33892256
AB-MECA,1TMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O3865.4Semi standard non polar33892256
AB-MECA,1TMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O3646.8Standard non polar33892256
AB-MECA,1TMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O6458.5Standard polar33892256
AB-MECA,2TMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3862.4Semi standard non polar33892256
AB-MECA,2TMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3490.0Standard non polar33892256
AB-MECA,2TMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C5887.9Standard polar33892256
AB-MECA,2TMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O3874.6Semi standard non polar33892256
AB-MECA,2TMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O3741.0Standard non polar33892256
AB-MECA,2TMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O5928.4Standard polar33892256
AB-MECA,2TMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C3838.1Semi standard non polar33892256
AB-MECA,2TMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C3740.4Standard non polar33892256
AB-MECA,2TMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C5854.7Standard polar33892256
AB-MECA,2TMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O4003.6Semi standard non polar33892256
AB-MECA,2TMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O3658.3Standard non polar33892256
AB-MECA,2TMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O5805.7Standard polar33892256
AB-MECA,2TMS,isomer #3CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C3932.0Semi standard non polar33892256
AB-MECA,2TMS,isomer #3CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C3658.8Standard non polar33892256
AB-MECA,2TMS,isomer #3CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C5937.8Standard polar33892256
AB-MECA,2TMS,isomer #4CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O3742.3Semi standard non polar33892256
AB-MECA,2TMS,isomer #4CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O3585.3Standard non polar33892256
AB-MECA,2TMS,isomer #4CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O5771.4Standard polar33892256
AB-MECA,2TMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C4023.3Semi standard non polar33892256
AB-MECA,2TMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C3658.8Standard non polar33892256
AB-MECA,2TMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C5800.5Standard polar33892256
AB-MECA,2TMS,isomer #6CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C3947.7Semi standard non polar33892256
AB-MECA,2TMS,isomer #6CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C3676.1Standard non polar33892256
AB-MECA,2TMS,isomer #6CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C5947.7Standard polar33892256
AB-MECA,2TMS,isomer #7CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C3762.7Semi standard non polar33892256
AB-MECA,2TMS,isomer #7CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C3577.7Standard non polar33892256
AB-MECA,2TMS,isomer #7CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C5773.0Standard polar33892256
AB-MECA,2TMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C4111.1Semi standard non polar33892256
AB-MECA,2TMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C3862.7Standard non polar33892256
AB-MECA,2TMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C5885.2Standard polar33892256
AB-MECA,2TMS,isomer #9CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O3974.0Semi standard non polar33892256
AB-MECA,2TMS,isomer #9CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O3686.5Standard non polar33892256
AB-MECA,2TMS,isomer #9CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O5666.0Standard polar33892256
AB-MECA,3TMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3930.3Semi standard non polar33892256
AB-MECA,3TMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3567.4Standard non polar33892256
AB-MECA,3TMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C5308.6Standard polar33892256
AB-MECA,3TMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C3814.3Semi standard non polar33892256
AB-MECA,3TMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C3677.9Standard non polar33892256
AB-MECA,3TMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C5373.2Standard polar33892256
AB-MECA,3TMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C3771.1Semi standard non polar33892256
AB-MECA,3TMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C3653.2Standard non polar33892256
AB-MECA,3TMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C5369.6Standard polar33892256
AB-MECA,3TMS,isomer #12CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C3939.2Semi standard non polar33892256
AB-MECA,3TMS,isomer #12CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C3776.8Standard non polar33892256
AB-MECA,3TMS,isomer #12CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C5242.2Standard polar33892256
AB-MECA,3TMS,isomer #13CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C3904.3Semi standard non polar33892256
AB-MECA,3TMS,isomer #13CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C3849.5Standard non polar33892256
AB-MECA,3TMS,isomer #13CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C5449.5Standard polar33892256
AB-MECA,3TMS,isomer #14CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O3772.0Semi standard non polar33892256
AB-MECA,3TMS,isomer #14CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O3712.8Standard non polar33892256
AB-MECA,3TMS,isomer #14CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O5187.6Standard polar33892256
AB-MECA,3TMS,isomer #2CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C3862.0Semi standard non polar33892256
AB-MECA,3TMS,isomer #2CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C3580.9Standard non polar33892256
AB-MECA,3TMS,isomer #2CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C5519.6Standard polar33892256
AB-MECA,3TMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3695.3Semi standard non polar33892256
AB-MECA,3TMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3503.1Standard non polar33892256
AB-MECA,3TMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C5310.7Standard polar33892256
AB-MECA,3TMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C3993.2Semi standard non polar33892256
AB-MECA,3TMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C3742.1Standard non polar33892256
AB-MECA,3TMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C5414.9Standard polar33892256
AB-MECA,3TMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O3867.7Semi standard non polar33892256
AB-MECA,3TMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O3603.3Standard non polar33892256
AB-MECA,3TMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O5174.9Standard polar33892256
AB-MECA,3TMS,isomer #6CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O3802.3Semi standard non polar33892256
AB-MECA,3TMS,isomer #6CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O3676.5Standard non polar33892256
AB-MECA,3TMS,isomer #6CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O5377.5Standard polar33892256
AB-MECA,3TMS,isomer #7CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C3758.3Semi standard non polar33892256
AB-MECA,3TMS,isomer #7CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C3636.7Standard non polar33892256
AB-MECA,3TMS,isomer #7CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C5363.2Standard polar33892256
AB-MECA,3TMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C4001.0Semi standard non polar33892256
AB-MECA,3TMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C3763.7Standard non polar33892256
AB-MECA,3TMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C5415.5Standard polar33892256
AB-MECA,3TMS,isomer #9CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C3886.5Semi standard non polar33892256
AB-MECA,3TMS,isomer #9CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C3609.2Standard non polar33892256
AB-MECA,3TMS,isomer #9CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C5168.7Standard polar33892256
AB-MECA,4TMS,isomer #1CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C3942.4Semi standard non polar33892256
AB-MECA,4TMS,isomer #1CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C3648.6Standard non polar33892256
AB-MECA,4TMS,isomer #1CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C4992.2Standard polar33892256
AB-MECA,4TMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C3739.1Semi standard non polar33892256
AB-MECA,4TMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C3633.0Standard non polar33892256
AB-MECA,4TMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C4789.2Standard polar33892256
AB-MECA,4TMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C3809.5Semi standard non polar33892256
AB-MECA,4TMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C3784.0Standard non polar33892256
AB-MECA,4TMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C4871.6Standard polar33892256
AB-MECA,4TMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3833.1Semi standard non polar33892256
AB-MECA,4TMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3526.1Standard non polar33892256
AB-MECA,4TMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4718.7Standard polar33892256
AB-MECA,4TMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3780.7Semi standard non polar33892256
AB-MECA,4TMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3592.5Standard non polar33892256
AB-MECA,4TMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4950.9Standard polar33892256
AB-MECA,4TMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C3742.6Semi standard non polar33892256
AB-MECA,4TMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C3533.2Standard non polar33892256
AB-MECA,4TMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C5009.6Standard polar33892256
AB-MECA,4TMS,isomer #5CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C3874.5Semi standard non polar33892256
AB-MECA,4TMS,isomer #5CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C3670.5Standard non polar33892256
AB-MECA,4TMS,isomer #5CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C4856.7Standard polar33892256
AB-MECA,4TMS,isomer #6CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C3858.0Semi standard non polar33892256
AB-MECA,4TMS,isomer #6CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C3735.0Standard non polar33892256
AB-MECA,4TMS,isomer #6CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C5075.5Standard polar33892256
AB-MECA,4TMS,isomer #7CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O3727.6Semi standard non polar33892256
AB-MECA,4TMS,isomer #7CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O3630.7Standard non polar33892256
AB-MECA,4TMS,isomer #7CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O4794.5Standard polar33892256
AB-MECA,4TMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C3881.5Semi standard non polar33892256
AB-MECA,4TMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C3685.3Standard non polar33892256
AB-MECA,4TMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C4855.3Standard polar33892256
AB-MECA,4TMS,isomer #9CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C3862.9Semi standard non polar33892256
AB-MECA,4TMS,isomer #9CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C3753.5Standard non polar33892256
AB-MECA,4TMS,isomer #9CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C5075.3Standard polar33892256
AB-MECA,5TMS,isomer #1CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C3861.7Semi standard non polar33892256
AB-MECA,5TMS,isomer #1CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C3579.7Standard non polar33892256
AB-MECA,5TMS,isomer #1CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C4484.2Standard polar33892256
AB-MECA,5TMS,isomer #2CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C3833.9Semi standard non polar33892256
AB-MECA,5TMS,isomer #2CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C3641.6Standard non polar33892256
AB-MECA,5TMS,isomer #2CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C4698.5Standard polar33892256
AB-MECA,5TMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3722.2Semi standard non polar33892256
AB-MECA,5TMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3520.3Standard non polar33892256
AB-MECA,5TMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4416.6Standard polar33892256
AB-MECA,5TMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C3776.2Semi standard non polar33892256
AB-MECA,5TMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C3668.7Standard non polar33892256
AB-MECA,5TMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O)[Si](C)(C)C4552.3Standard polar33892256
AB-MECA,5TMS,isomer #5CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C3781.3Semi standard non polar33892256
AB-MECA,5TMS,isomer #5CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C3674.9Standard non polar33892256
AB-MECA,5TMS,isomer #5CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C)[Si](C)(C)C4550.2Standard polar33892256
AB-MECA,6TMS,isomer #1CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C3779.8Semi standard non polar33892256
AB-MECA,6TMS,isomer #1CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C3564.7Standard non polar33892256
AB-MECA,6TMS,isomer #1CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C4227.3Standard polar33892256
AB-MECA,1TBDMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O4191.7Semi standard non polar33892256
AB-MECA,1TBDMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O3797.7Standard non polar33892256
AB-MECA,1TBDMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O6382.9Standard polar33892256
AB-MECA,1TBDMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C4201.8Semi standard non polar33892256
AB-MECA,1TBDMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C3791.3Standard non polar33892256
AB-MECA,1TBDMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C6385.7Standard polar33892256
AB-MECA,1TBDMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O4364.6Semi standard non polar33892256
AB-MECA,1TBDMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O3925.5Standard non polar33892256
AB-MECA,1TBDMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O6305.4Standard polar33892256
AB-MECA,1TBDMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C4251.7Semi standard non polar33892256
AB-MECA,1TBDMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C3893.6Standard non polar33892256
AB-MECA,1TBDMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C6474.0Standard polar33892256
AB-MECA,1TBDMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O4084.6Semi standard non polar33892256
AB-MECA,1TBDMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O3835.0Standard non polar33892256
AB-MECA,1TBDMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O6280.6Standard polar33892256
AB-MECA,2TBDMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4285.5Semi standard non polar33892256
AB-MECA,2TBDMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3935.7Standard non polar33892256
AB-MECA,2TBDMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5779.8Standard polar33892256
AB-MECA,2TBDMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O4335.6Semi standard non polar33892256
AB-MECA,2TBDMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O4088.5Standard non polar33892256
AB-MECA,2TBDMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O5730.8Standard polar33892256
AB-MECA,2TBDMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C4249.9Semi standard non polar33892256
AB-MECA,2TBDMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C4079.8Standard non polar33892256
AB-MECA,2TBDMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C5699.2Standard polar33892256
AB-MECA,2TBDMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O4417.6Semi standard non polar33892256
AB-MECA,2TBDMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O4061.6Standard non polar33892256
AB-MECA,2TBDMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O5719.8Standard polar33892256
AB-MECA,2TBDMS,isomer #3CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C4336.3Semi standard non polar33892256
AB-MECA,2TBDMS,isomer #3CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C4032.3Standard non polar33892256
AB-MECA,2TBDMS,isomer #3CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C5837.5Standard polar33892256
AB-MECA,2TBDMS,isomer #4CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O4162.8Semi standard non polar33892256
AB-MECA,2TBDMS,isomer #4CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O3998.0Standard non polar33892256
AB-MECA,2TBDMS,isomer #4CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O5615.7Standard polar33892256
AB-MECA,2TBDMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C4433.7Semi standard non polar33892256
AB-MECA,2TBDMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C4065.2Standard non polar33892256
AB-MECA,2TBDMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C5716.1Standard polar33892256
AB-MECA,2TBDMS,isomer #6CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4348.1Semi standard non polar33892256
AB-MECA,2TBDMS,isomer #6CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4049.6Standard non polar33892256
AB-MECA,2TBDMS,isomer #6CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5844.2Standard polar33892256
AB-MECA,2TBDMS,isomer #7CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C4180.6Semi standard non polar33892256
AB-MECA,2TBDMS,isomer #7CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C3994.7Standard non polar33892256
AB-MECA,2TBDMS,isomer #7CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C5617.3Standard polar33892256
AB-MECA,2TBDMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C4500.5Semi standard non polar33892256
AB-MECA,2TBDMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C4159.9Standard non polar33892256
AB-MECA,2TBDMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C5789.2Standard polar33892256
AB-MECA,2TBDMS,isomer #9CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O4364.2Semi standard non polar33892256
AB-MECA,2TBDMS,isomer #9CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O4037.7Standard non polar33892256
AB-MECA,2TBDMS,isomer #9CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O5514.5Standard polar33892256
AB-MECA,3TBDMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4501.2Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4165.9Standard non polar33892256
AB-MECA,3TBDMS,isomer #1CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5309.3Standard polar33892256
AB-MECA,3TBDMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C4400.5Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C4236.7Standard non polar33892256
AB-MECA,3TBDMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C5345.8Standard polar33892256
AB-MECA,3TBDMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4355.3Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4198.7Standard non polar33892256
AB-MECA,3TBDMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5320.6Standard polar33892256
AB-MECA,3TBDMS,isomer #12CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C4533.5Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #12CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C4272.7Standard non polar33892256
AB-MECA,3TBDMS,isomer #12CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C5229.6Standard polar33892256
AB-MECA,3TBDMS,isomer #13CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C4553.2Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #13CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C4339.1Standard non polar33892256
AB-MECA,3TBDMS,isomer #13CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C5426.5Standard polar33892256
AB-MECA,3TBDMS,isomer #14CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O4352.1Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #14CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O4238.4Standard non polar33892256
AB-MECA,3TBDMS,isomer #14CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O5131.1Standard polar33892256
AB-MECA,3TBDMS,isomer #2CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4463.4Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #2CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4167.1Standard non polar33892256
AB-MECA,3TBDMS,isomer #2CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5484.1Standard polar33892256
AB-MECA,3TBDMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4263.6Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4080.8Standard non polar33892256
AB-MECA,3TBDMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5247.6Standard polar33892256
AB-MECA,3TBDMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C4589.0Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C4273.4Standard non polar33892256
AB-MECA,3TBDMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C5429.0Standard polar33892256
AB-MECA,3TBDMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O4425.3Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O4168.8Standard non polar33892256
AB-MECA,3TBDMS,isomer #5CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O5150.5Standard polar33892256
AB-MECA,3TBDMS,isomer #6CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O4386.8Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #6CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O4236.7Standard non polar33892256
AB-MECA,3TBDMS,isomer #6CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O5348.8Standard polar33892256
AB-MECA,3TBDMS,isomer #7CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C4342.4Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #7CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C4188.3Standard non polar33892256
AB-MECA,3TBDMS,isomer #7CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C5316.0Standard polar33892256
AB-MECA,3TBDMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4596.4Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4292.0Standard non polar33892256
AB-MECA,3TBDMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5428.7Standard polar33892256
AB-MECA,3TBDMS,isomer #9CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C4440.4Semi standard non polar33892256
AB-MECA,3TBDMS,isomer #9CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C4172.5Standard non polar33892256
AB-MECA,3TBDMS,isomer #9CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C5146.5Standard polar33892256
AB-MECA,4TBDMS,isomer #1CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4684.7Semi standard non polar33892256
AB-MECA,4TBDMS,isomer #1CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4363.6Standard non polar33892256
AB-MECA,4TBDMS,isomer #1CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5111.2Standard polar33892256
AB-MECA,4TBDMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C4433.8Semi standard non polar33892256
AB-MECA,4TBDMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C4325.0Standard non polar33892256
AB-MECA,4TBDMS,isomer #10CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C4870.8Standard polar33892256
AB-MECA,4TBDMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C4575.3Semi standard non polar33892256
AB-MECA,4TBDMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C4445.0Standard non polar33892256
AB-MECA,4TBDMS,isomer #11CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O)[Si](C)(C)C(C)(C)C4947.2Standard polar33892256
AB-MECA,4TBDMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4511.8Semi standard non polar33892256
AB-MECA,4TBDMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4225.0Standard non polar33892256
AB-MECA,4TBDMS,isomer #2CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4858.8Standard polar33892256
AB-MECA,4TBDMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4468.1Semi standard non polar33892256
AB-MECA,4TBDMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4331.6Standard non polar33892256
AB-MECA,4TBDMS,isomer #3CNC(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5034.3Standard polar33892256
AB-MECA,4TBDMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4461.4Semi standard non polar33892256
AB-MECA,4TBDMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4229.6Standard non polar33892256
AB-MECA,4TBDMS,isomer #4CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5072.0Standard polar33892256
AB-MECA,4TBDMS,isomer #5CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C4596.2Semi standard non polar33892256
AB-MECA,4TBDMS,isomer #5CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C4348.7Standard non polar33892256
AB-MECA,4TBDMS,isomer #5CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C4965.5Standard polar33892256
AB-MECA,4TBDMS,isomer #6CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C4619.2Semi standard non polar33892256
AB-MECA,4TBDMS,isomer #6CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C4442.4Standard non polar33892256
AB-MECA,4TBDMS,isomer #6CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O)[Si](C)(C)C(C)(C)C5138.1Standard polar33892256
AB-MECA,4TBDMS,isomer #7CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O4414.1Semi standard non polar33892256
AB-MECA,4TBDMS,isomer #7CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O4329.6Standard non polar33892256
AB-MECA,4TBDMS,isomer #7CNC(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O4872.4Standard polar33892256
AB-MECA,4TBDMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4606.8Semi standard non polar33892256
AB-MECA,4TBDMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4354.3Standard non polar33892256
AB-MECA,4TBDMS,isomer #8CN(C(=O)C1OC(N2C=NC3=C(N(CC4=CC=C(N[Si](C)(C)C(C)(C)C)C=C4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4964.3Standard polar33892256
AB-MECA,4TBDMS,isomer #9CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4628.4Semi standard non polar33892256
AB-MECA,4TBDMS,isomer #9CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4457.8Standard non polar33892256
AB-MECA,4TBDMS,isomer #9CN(C(=O)C1OC(N2C=NC3=C(NCC4=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5137.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - AB-MECA GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9234000000-fd1523a0331faff89c942021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - AB-MECA GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - AB-MECA GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - AB-MECA GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - AB-MECA GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - AB-MECA GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AB-MECA 10V, Positive-QTOFsplash10-0udl-0047900000-d458f84c3c60034a1b9a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AB-MECA 20V, Positive-QTOFsplash10-0006-1491100000-1f4b9f2136758022e97c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AB-MECA 40V, Positive-QTOFsplash10-052o-2963000000-7b27a588fa8814e083be2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AB-MECA 10V, Negative-QTOFsplash10-00kb-0029000000-5083ca76597dc85d56f12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AB-MECA 20V, Negative-QTOFsplash10-000i-2296000000-8fe6e5d029b6a278223f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - AB-MECA 40V, Negative-QTOFsplash10-001l-7950000000-c4100d0b3a1a5269698b2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1894
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1970
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]