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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:24:30 UTC

Update Date

2021-09-26 22:57:04 UTC

HMDB ID

HMDB0247400

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mefox

Description

Mefox belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Mefox. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mefox is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mefox 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

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


  Mrv1652309112102242D          

 34 36  0  0  0  0            999 V2000
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0247400
     RDKit          3D
Mefox
 57 59  0  0  0  0  0  0  0  0999 V2000
    3.4166    0.7648    2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.9790    1.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803    1.1637    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302    1.6423    2.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    0.7701    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577    0.9463    0.6577 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8441    0.6131   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    0.7852   -0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    0.1019   -1.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103   -0.0789   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159   -0.5628   -2.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171    0.2576   -0.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    0.0365   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    1.0342   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    0.8899   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -0.3365    0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -0.6231    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    0.2856   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.0442   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -1.1378   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -1.4520   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115   -2.5518    0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -0.6058   -0.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046   -1.0101   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895    0.0238   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2671   -0.2558    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9294    0.8465    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1827    0.8185    0.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1724    1.8572    1.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968   -1.1587   -2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.9207   -3.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6596   -1.5615   -2.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -2.0591    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -1.8104    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    1.3936    3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -0.2955    2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.0378    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7389    1.5402   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.1553    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -0.9753   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    0.0242   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    2.0455   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    1.7595    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    0.9974   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318   -1.0322    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    1.2018   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.7660   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931    0.2929   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566   -1.9935   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300    0.0693    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    1.0025   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740   -0.2232   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4867   -1.2081    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8926    2.6943    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0358   -1.4882   -3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -2.9977    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -2.5020    1.0669 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 20 33  1  0
 33 34  2  0
 14  2  1  0
 34 17  1  0
 12  5  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  8 38  1  0
  8 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 29 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
M  END


  Mrv1652309112102242D          

 34 36  0  0  0  0            999 V2000
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247400

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(=O)NC(CCC(O)=O)C(O)=O)CN2C(=O)N=C(N)N=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c1-26-12(9-27-15(17(26)31)24-19(21)25-20(27)34)8-22-11-4-2-10(3-5-11)16(30)23-13(18(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,23,30)(H,28,29)(H,32,33)(H2,21,25,34)

> <INCHI_KEY>
AFIMZPFBSYESNQ-UHFFFAOYSA-N

> <FORMULA>
C20H23N7O7

> <MOLECULAR_WEIGHT>
473.446

> <EXACT_MASS>
473.165896109

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.67297830026085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-[({2-amino-8-methyl-4,9-dioxo-4H,6H,7H,8H,9H-pyrazino[1,2-a][1,3,5]triazin-7-yl}methyl)amino]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-2.547640223232224

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.33069322872633

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0334852503013168

> <JCHEM_PKA_STRONGEST_BASIC>
3.6239366019834085

> <JCHEM_POLAR_SURFACE_AREA>
207.08999999999995

> <JCHEM_REFRACTIVITY>
115.72259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[({2-amino-8-methyl-4,9-dioxo-6H,7H-pyrazino[1,2-a][1,3,5]triazin-7-yl}methyl)amino]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247400
     RDKit          3D
Mefox
 57 59  0  0  0  0  0  0  0  0999 V2000
    3.4166    0.7648    2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.9790    1.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803    1.1637    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302    1.6423    2.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    0.7701    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577    0.9463    0.6577 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8441    0.6131   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    0.7852   -0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    0.1019   -1.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103   -0.0789   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159   -0.5628   -2.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171    0.2576   -0.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    0.0365   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    1.0342   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    0.8899   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -0.3365    0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -0.6231    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    0.2856   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.0442   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -1.1378   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -1.4520   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115   -2.5518    0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -0.6058   -0.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046   -1.0101   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895    0.0238   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2671   -0.2558    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9294    0.8465    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1827    0.8185    0.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1724    1.8572    1.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968   -1.1587   -2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.9207   -3.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6596   -1.5615   -2.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -2.0591    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -1.8104    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    1.3936    3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -0.2955    2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.0378    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7389    1.5402   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.1553    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -0.9753   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    0.0242   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    2.0455   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    1.7595    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    0.9974   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318   -1.0322    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    1.2018   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.7660   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931    0.2929   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566   -1.9935   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300    0.0693    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    1.0025   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740   -0.2232   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4867   -1.2081    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8926    2.6943    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0358   -1.4882   -3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -2.9977    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -2.5020    1.0669 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 20 33  1  0
 33 34  2  0
 14  2  1  0
 34 17  1  0
 12  5  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  8 38  1  0
  8 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 29 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -8.002 -18.480   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0     -10.669 -16.940   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0     -12.003 -19.250   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -13.337 -16.940   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0     -14.670 -19.250   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -6.668 -14.630   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       0.000 -12.320   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    6    2   14                                                  
CONECT   14   13                                                            
CONECT   15    3   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0247400
HETATM    1  C1  UNL     1       3.417   0.765   2.405  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.290   0.979   1.299  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.680   1.164   1.540  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.130   1.642   2.606  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.626   0.770   0.482  1.00  0.00           C  
HETATM    6  N2  UNL     1       7.958   0.946   0.658  1.00  0.00           N  
HETATM    7  C4  UNL     1       8.844   0.613  -0.301  1.00  0.00           C  
HETATM    8  N3  UNL     1      10.238   0.785  -0.147  1.00  0.00           N  
HETATM    9  N4  UNL     1       8.315   0.102  -1.425  1.00  0.00           N  
HETATM   10  C5  UNL     1       7.010  -0.079  -1.616  1.00  0.00           C  
HETATM   11  O2  UNL     1       6.616  -0.563  -2.699  1.00  0.00           O  
HETATM   12  N5  UNL     1       6.117   0.258  -0.647  1.00  0.00           N  
HETATM   13  C6  UNL     1       4.695   0.036  -0.859  1.00  0.00           C  
HETATM   14  C7  UNL     1       3.907   1.034  -0.098  1.00  0.00           C  
HETATM   15  C8  UNL     1       2.416   0.890  -0.276  1.00  0.00           C  
HETATM   16  N6  UNL     1       1.901  -0.336   0.226  1.00  0.00           N  
HETATM   17  C9  UNL     1       0.518  -0.623   0.137  1.00  0.00           C  
HETATM   18  C10 UNL     1      -0.371   0.286  -0.442  1.00  0.00           C  
HETATM   19  C11 UNL     1      -1.723   0.044  -0.547  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.216  -1.138  -0.062  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.622  -1.452  -0.143  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.011  -2.552   0.372  1.00  0.00           O  
HETATM   23  N7  UNL     1      -4.578  -0.606  -0.761  1.00  0.00           N  
HETATM   24  C14 UNL     1      -6.005  -1.010  -0.798  1.00  0.00           C  
HETATM   25  C15 UNL     1      -6.790   0.024  -0.051  1.00  0.00           C  
HETATM   26  C16 UNL     1      -8.267  -0.256   0.000  1.00  0.00           C  
HETATM   27  C17 UNL     1      -8.929   0.847   0.789  1.00  0.00           C  
HETATM   28  O4  UNL     1     -10.183   0.819   0.963  1.00  0.00           O  
HETATM   29  O5  UNL     1      -8.172   1.857   1.304  1.00  0.00           O  
HETATM   30  C18 UNL     1      -6.397  -1.159  -2.219  1.00  0.00           C  
HETATM   31  O6  UNL     1      -5.581  -0.921  -3.146  1.00  0.00           O  
HETATM   32  O7  UNL     1      -7.660  -1.561  -2.582  1.00  0.00           O  
HETATM   33  C19 UNL     1      -1.335  -2.059   0.521  1.00  0.00           C  
HETATM   34  C20 UNL     1       0.013  -1.810   0.622  1.00  0.00           C  
HETATM   35  H1  UNL     1       3.753   1.394   3.275  1.00  0.00           H  
HETATM   36  H2  UNL     1       3.535  -0.296   2.738  1.00  0.00           H  
HETATM   37  H3  UNL     1       2.374   1.038   2.220  1.00  0.00           H  
HETATM   38  H4  UNL     1      10.739   1.540  -0.647  1.00  0.00           H  
HETATM   39  H5  UNL     1      10.778   0.155   0.472  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.485  -0.975  -0.403  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.491   0.024  -1.944  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.160   2.046  -0.474  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.933   1.759   0.224  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.211   0.997  -1.361  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.532  -1.032   0.661  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.069   1.202  -0.808  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.374   0.766  -0.997  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.293   0.293  -1.188  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.057  -1.993  -0.282  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.430   0.069   0.999  1.00  0.00           H  
HETATM   51  H17 UNL     1      -6.656   1.003  -0.559  1.00  0.00           H  
HETATM   52  H18 UNL     1      -8.674  -0.223  -1.036  1.00  0.00           H  
HETATM   53  H19 UNL     1      -8.487  -1.208   0.522  1.00  0.00           H  
HETATM   54  H20 UNL     1      -7.893   2.694   0.827  1.00  0.00           H  
HETATM   55  H21 UNL     1      -8.036  -1.488  -3.496  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.726  -2.998   0.906  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.715  -2.502   1.067  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   14
CONECT    3    4    4    5
CONECT    5    6    6   12
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   38   39
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   40   41
CONECT   14   15   42
CONECT   15   16   43   44
CONECT   16   17   45
CONECT   17   18   18   34
CONECT   18   19   46
CONECT   19   20   20   47
CONECT   20   21   33
CONECT   21   22   22   23
CONECT   23   24   48
CONECT   24   25   30   49
CONECT   25   26   50   51
CONECT   26   27   52   53
CONECT   27   28   28   29
CONECT   29   54
CONECT   30   31   31   32
CONECT   32   55
CONECT   33   34   34   56
CONECT   34   57
END

HMDB0247400
     RDKit          3D
Mefox
 57 59  0  0  0  0  0  0  0  0999 V2000
    3.4166    0.7648    2.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.9790    1.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803    1.1637    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302    1.6423    2.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    0.7701    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577    0.9463    0.6577 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8441    0.6131   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    0.7852   -0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    0.1019   -1.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0103   -0.0789   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6159   -0.5628   -2.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171    0.2576   -0.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    0.0365   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    1.0342   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    0.8899   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -0.3365    0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179   -0.6231    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    0.2856   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.0442   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -1.1378   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -1.4520   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115   -2.5518    0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -0.6058   -0.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046   -1.0101   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895    0.0238   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2671   -0.2558    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9294    0.8465    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1827    0.8185    0.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1724    1.8572    1.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968   -1.1587   -2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812   -0.9207   -3.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6596   -1.5615   -2.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -2.0591    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -1.8104    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    1.3936    3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -0.2955    2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.0378    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7389    1.5402   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.1553    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -0.9753   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    0.0242   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    2.0455   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    1.7595    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    0.9974   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318   -1.0322    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    1.2018   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    0.7660   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931    0.2929   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566   -1.9935   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300    0.0693    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    1.0025   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740   -0.2232   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4867   -1.2081    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8926    2.6943    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0358   -1.4882   -3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -2.9977    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -2.5020    1.0669 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 20 33  1  0
 33 34  2  0
 14  2  1  0
 34 17  1  0
 12  5  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  8 38  1  0
  8 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 29 54  1  0
 32 55  1  0
 33 56  1  0
 34 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₃N₇O₇

Average Molecular Weight

473.446

Monoisotopic Molecular Weight

473.165896109

IUPAC Name

2-({4-[({2-amino-8-methyl-4,9-dioxo-4H,6H,7H,8H,9H-pyrazino[1,2-a][1,3,5]triazin-7-yl}methyl)amino]phenyl}formamido)pentanedioic acid

Traditional Name

2-({4-[({2-amino-8-methyl-4,9-dioxo-6H,7H-pyrazino[1,2-a][1,3,5]triazin-7-yl}methyl)amino]phenyl}formamido)pentanedioic acid

CAS Registry Number

Not Available

SMILES

CN1C(CNC2=CC=C(C=C2)C(=O)NC(CCC(O)=O)C(O)=O)CN2C(=O)N=C(N)N=C2C1=O

InChI Identifier

InChI=1S/C20H23N7O7/c1-26-12(9-27-15(17(26)31)24-19(21)25-20(27)34)8-22-11-4-2-10(3-5-11)16(30)23-13(18(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,23,30)(H,28,29)(H,32,33)(H2,21,25,34)

InChI Key

AFIMZPFBSYESNQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Hippuric acid or derivatives
Aminobenzoic acid or derivatives
Aminobenzamide
Benzoic acid or derivatives
Benzamide
2-heteroaryl carboxamide
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Triazinone
Secondary aliphatic/aromatic amine
Aminotriazine
Amino-1,3,5-triazine
1,3,5-triazine
Benzenoid
Triazine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary carboxylic acid amide
Amino acid
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.43	ALOGPS
logP	-2.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	3.62	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	207.09 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.72 m³·mol⁻¹	ChemAxon
Polarizability	46.67 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	198.733	30932474
DeepCCS	[M-H]-	196.338	30932474
DeepCCS	[M-2H]-	229.321	30932474
DeepCCS	[M+Na]+	204.829	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mefox	CN1C(CNC2=CC=C(C=C2)C(=O)NC(CCC(O)=O)C(O)=O)CN2C(=O)N=C(N)N=C2C1=O	5098.4	Standard polar	33892256
Mefox	CN1C(CNC2=CC=C(C=C2)C(=O)NC(CCC(O)=O)C(O)=O)CN2C(=O)N=C(N)N=C2C1=O	3842.0	Standard non polar	33892256
Mefox	CN1C(CNC2=CC=C(C=C2)C(=O)NC(CCC(O)=O)C(O)=O)CN2C(=O)N=C(N)N=C2C1=O	5090.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mefox,3TMS,isomer #1	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4425.8	Semi standard non polar	33892256
Mefox,3TMS,isomer #1	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4262.2	Standard non polar	33892256
Mefox,3TMS,isomer #1	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6406.7	Standard polar	33892256
Mefox,3TMS,isomer #10	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4398.0	Semi standard non polar	33892256
Mefox,3TMS,isomer #10	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4317.3	Standard non polar	33892256
Mefox,3TMS,isomer #10	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6399.3	Standard polar	33892256
Mefox,3TMS,isomer #11	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4210.2	Semi standard non polar	33892256
Mefox,3TMS,isomer #11	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4177.3	Standard non polar	33892256
Mefox,3TMS,isomer #11	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	6238.4	Standard polar	33892256
Mefox,3TMS,isomer #12	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1)[Si](C)(C)C	4485.7	Semi standard non polar	33892256
Mefox,3TMS,isomer #12	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1)[Si](C)(C)C	4361.5	Standard non polar	33892256
Mefox,3TMS,isomer #12	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1)[Si](C)(C)C	6215.6	Standard polar	33892256
Mefox,3TMS,isomer #13	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4411.1	Semi standard non polar	33892256
Mefox,3TMS,isomer #13	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4418.3	Standard non polar	33892256
Mefox,3TMS,isomer #13	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	6301.4	Standard polar	33892256
Mefox,3TMS,isomer #14	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	4397.6	Semi standard non polar	33892256
Mefox,3TMS,isomer #14	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	4298.6	Standard non polar	33892256
Mefox,3TMS,isomer #14	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	6324.2	Standard polar	33892256
Mefox,3TMS,isomer #2	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	4244.6	Semi standard non polar	33892256
Mefox,3TMS,isomer #2	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	4144.0	Standard non polar	33892256
Mefox,3TMS,isomer #2	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	6302.0	Standard polar	33892256
Mefox,3TMS,isomer #3	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CNC1=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=C1	4230.4	Semi standard non polar	33892256
Mefox,3TMS,isomer #3	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CNC1=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=C1	4201.2	Standard non polar	33892256
Mefox,3TMS,isomer #3	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CNC1=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=C1	6399.9	Standard polar	33892256
Mefox,3TMS,isomer #4	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4445.5	Semi standard non polar	33892256
Mefox,3TMS,isomer #4	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	4401.1	Standard non polar	33892256
Mefox,3TMS,isomer #4	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1	6340.4	Standard polar	33892256
Mefox,3TMS,isomer #5	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1)[Si](C)(C)C	4415.2	Semi standard non polar	33892256
Mefox,3TMS,isomer #5	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1)[Si](C)(C)C	4294.8	Standard non polar	33892256
Mefox,3TMS,isomer #5	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1)[Si](C)(C)C	6378.0	Standard polar	33892256
Mefox,3TMS,isomer #6	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4367.2	Semi standard non polar	33892256
Mefox,3TMS,isomer #6	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4355.4	Standard non polar	33892256
Mefox,3TMS,isomer #6	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6460.6	Standard polar	33892256
Mefox,3TMS,isomer #7	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	4180.2	Semi standard non polar	33892256
Mefox,3TMS,isomer #7	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	4210.4	Standard non polar	33892256
Mefox,3TMS,isomer #7	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	6303.1	Standard polar	33892256
Mefox,3TMS,isomer #8	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4468.2	Semi standard non polar	33892256
Mefox,3TMS,isomer #8	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	4352.7	Standard non polar	33892256
Mefox,3TMS,isomer #8	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1	6247.3	Standard polar	33892256
Mefox,3TMS,isomer #9	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	4445.7	Semi standard non polar	33892256
Mefox,3TMS,isomer #9	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	4235.4	Standard non polar	33892256
Mefox,3TMS,isomer #9	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	6287.4	Standard polar	33892256
Mefox,4TMS,isomer #1	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4345.6	Semi standard non polar	33892256
Mefox,4TMS,isomer #1	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4290.4	Standard non polar	33892256
Mefox,4TMS,isomer #1	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5858.1	Standard polar	33892256
Mefox,4TMS,isomer #10	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4286.5	Semi standard non polar	33892256
Mefox,4TMS,isomer #10	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4220.5	Standard non polar	33892256
Mefox,4TMS,isomer #10	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	5907.4	Standard polar	33892256
Mefox,4TMS,isomer #11	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	4330.1	Semi standard non polar	33892256
Mefox,4TMS,isomer #11	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	4349.9	Standard non polar	33892256
Mefox,4TMS,isomer #11	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	5801.0	Standard polar	33892256
Mefox,4TMS,isomer #2	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	4309.4	Semi standard non polar	33892256
Mefox,4TMS,isomer #2	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	4170.7	Standard non polar	33892256
Mefox,4TMS,isomer #2	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	5908.4	Standard polar	33892256
Mefox,4TMS,isomer #3	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CNC1=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=C1	4270.0	Semi standard non polar	33892256
Mefox,4TMS,isomer #3	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CNC1=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=C1	4242.4	Standard non polar	33892256
Mefox,4TMS,isomer #3	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CNC1=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=C1	6005.9	Standard polar	33892256
Mefox,4TMS,isomer #4	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C	4123.0	Semi standard non polar	33892256
Mefox,4TMS,isomer #4	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C	4124.1	Standard non polar	33892256
Mefox,4TMS,isomer #4	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C	5968.5	Standard polar	33892256
Mefox,4TMS,isomer #5	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1)[Si](C)(C)C	4369.1	Semi standard non polar	33892256
Mefox,4TMS,isomer #5	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1)[Si](C)(C)C	4320.2	Standard non polar	33892256
Mefox,4TMS,isomer #5	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C=C1)[Si](C)(C)C	5830.4	Standard polar	33892256
Mefox,4TMS,isomer #6	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4282.3	Semi standard non polar	33892256
Mefox,4TMS,isomer #6	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4378.9	Standard non polar	33892256
Mefox,4TMS,isomer #6	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5918.4	Standard polar	33892256
Mefox,4TMS,isomer #7	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	4267.1	Semi standard non polar	33892256
Mefox,4TMS,isomer #7	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	4249.0	Standard non polar	33892256
Mefox,4TMS,isomer #7	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	5955.3	Standard polar	33892256
Mefox,4TMS,isomer #8	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	4388.6	Semi standard non polar	33892256
Mefox,4TMS,isomer #8	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	4286.7	Standard non polar	33892256
Mefox,4TMS,isomer #8	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	5754.6	Standard polar	33892256
Mefox,4TMS,isomer #9	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4304.4	Semi standard non polar	33892256
Mefox,4TMS,isomer #9	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4354.1	Standard non polar	33892256
Mefox,4TMS,isomer #9	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5868.7	Standard polar	33892256
Mefox,5TMS,isomer #1	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	4315.1	Semi standard non polar	33892256
Mefox,5TMS,isomer #1	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	4224.4	Standard non polar	33892256
Mefox,5TMS,isomer #1	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C	5401.8	Standard polar	33892256
Mefox,5TMS,isomer #2	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=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=C1	4222.3	Semi standard non polar	33892256
Mefox,5TMS,isomer #2	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=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=C1	4298.7	Standard non polar	33892256
Mefox,5TMS,isomer #2	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CNC1=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=C1	5512.1	Standard polar	33892256
Mefox,5TMS,isomer #3	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C	4205.9	Semi standard non polar	33892256
Mefox,5TMS,isomer #3	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C	4161.0	Standard non polar	33892256
Mefox,5TMS,isomer #3	CN1C(=O)C2=NC(N[Si](C)(C)C)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C	5549.1	Standard polar	33892256
Mefox,5TMS,isomer #4	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	4249.0	Semi standard non polar	33892256
Mefox,5TMS,isomer #4	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	4302.7	Standard non polar	33892256
Mefox,5TMS,isomer #4	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1)[Si](C)(C)C	5472.0	Standard polar	33892256
Mefox,5TMS,isomer #5	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4259.0	Semi standard non polar	33892256
Mefox,5TMS,isomer #5	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4289.9	Standard non polar	33892256
Mefox,5TMS,isomer #5	CN1C(=O)C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	5430.6	Standard polar	33892256
Mefox,3TBDMS,isomer #1	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=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=C1	5003.1	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #1	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=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=C1	4872.1	Standard non polar	33892256
Mefox,3TBDMS,isomer #1	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=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=C1	6187.6	Standard polar	33892256
Mefox,3TBDMS,isomer #10	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=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=C1	4985.1	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #10	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=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=C1	4895.7	Standard non polar	33892256
Mefox,3TBDMS,isomer #10	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=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=C1	6203.9	Standard polar	33892256
Mefox,3TBDMS,isomer #11	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C(C)(C)C	4873.5	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #11	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C(C)(C)C	4690.8	Standard non polar	33892256
Mefox,3TBDMS,isomer #11	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C(C)(C)C	6116.2	Standard polar	33892256
Mefox,3TBDMS,isomer #12	CN1C(=O)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	5051.9	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #12	CN1C(=O)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	4857.4	Standard non polar	33892256
Mefox,3TBDMS,isomer #12	CN1C(=O)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	6014.5	Standard polar	33892256
Mefox,3TBDMS,isomer #13	CN1C(=O)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5007.2	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #13	CN1C(=O)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4922.3	Standard non polar	33892256
Mefox,3TBDMS,isomer #13	CN1C(=O)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6083.5	Standard polar	33892256
Mefox,3TBDMS,isomer #14	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4986.9	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #14	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4834.7	Standard non polar	33892256
Mefox,3TBDMS,isomer #14	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	6154.9	Standard polar	33892256
Mefox,3TBDMS,isomer #2	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C(C)(C)C	4896.3	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #2	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C(C)(C)C	4675.9	Standard non polar	33892256
Mefox,3TBDMS,isomer #2	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C(C)(C)C	6143.8	Standard polar	33892256
Mefox,3TBDMS,isomer #3	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CNC1=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)[Si](C)(C)C(C)(C)C)C=C1	4855.1	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #3	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CNC1=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)[Si](C)(C)C(C)(C)C)C=C1	4750.9	Standard non polar	33892256
Mefox,3TBDMS,isomer #3	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CNC1=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)[Si](C)(C)C(C)(C)C)C=C1	6225.5	Standard polar	33892256
Mefox,3TBDMS,isomer #4	CN1C(=O)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5022.6	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #4	CN1C(=O)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4928.7	Standard non polar	33892256
Mefox,3TBDMS,isomer #4	CN1C(=O)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6100.1	Standard polar	33892256
Mefox,3TBDMS,isomer #5	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	5021.2	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #5	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	4841.6	Standard non polar	33892256
Mefox,3TBDMS,isomer #5	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	6173.8	Standard polar	33892256
Mefox,3TBDMS,isomer #6	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=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=C1	4958.6	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #6	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=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=C1	4917.1	Standard non polar	33892256
Mefox,3TBDMS,isomer #6	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=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=C1	6236.1	Standard polar	33892256
Mefox,3TBDMS,isomer #7	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C(C)(C)C	4851.2	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #7	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C(C)(C)C	4699.6	Standard non polar	33892256
Mefox,3TBDMS,isomer #7	CN1C(=O)C2=NC(N)=NC(=O)N2CC1CN(C1=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=C1)[Si](C)(C)C(C)(C)C	6155.5	Standard polar	33892256
Mefox,3TBDMS,isomer #8	CN1C(=O)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5030.6	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #8	CN1C(=O)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4892.8	Standard non polar	33892256
Mefox,3TBDMS,isomer #8	CN1C(=O)C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CNC1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6042.4	Standard polar	33892256
Mefox,3TBDMS,isomer #9	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5038.0	Semi standard non polar	33892256
Mefox,3TBDMS,isomer #9	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4809.6	Standard non polar	33892256
Mefox,3TBDMS,isomer #9	CN1C(=O)C2=NC(N[Si](C)(C)C(C)(C)C)=NC(=O)N2CC1CN(C1=CC=C(C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	6117.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4423900000-c806015b00f4e454c692	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mefox GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	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 - Mefox 10V, Positive-QTOF	splash10-05di-0007900000-10a93621181f5167919a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefox 20V, Positive-QTOF	splash10-004i-1029100000-9e0e2a7f8c8a4f19d9cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefox 40V, Positive-QTOF	splash10-0a4m-1964000000-6e40cddf8a9a04455587	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefox 10V, Negative-QTOF	splash10-00e9-0004900000-19367ebb534e8be5ceae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefox 20V, Negative-QTOF	splash10-0nu9-3628900000-f9f29b9668941810c83a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mefox 40V, Negative-QTOF	splash10-0f6x-6931100000-ebc4dfbdb1543a305e83	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64880208

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118118839

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Mefox (HMDB0247400)

MOL for HMDB0247400 (Mefox)

3D MOL for HMDB0247400 (Mefox)

3D SDF for HMDB0247400 (Mefox)

3D-SDF for HMDB0247400 (Mefox)

PDB for HMDB0247400 (Mefox)

3D PDB for HMDB0247400 (Mefox)

SMILES for HMDB0247400 (Mefox)

INCHI for HMDB0247400 (Mefox)

Structure for HMDB0247400 (Mefox)

3D Structure for HMDB0247400 (Mefox)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra