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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:23:47 UTC

Update Date

2021-09-26 23:05:06 UTC

HMDB ID

HMDB0252485

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fradafiban

Description

Fradafiban belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on Fradafiban. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fradafiban is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fradafiban 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

  Mrv1652309112112242D          

 27 29  0  0  0  0            999 V2000
    2.0964   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -6.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -8.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -7.7269    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
  1  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
  9 10  2  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
  9 14  1  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0252485
     RDKit          3D
Fradafiban
 48 50  0  0  0  0  0  0  0  0999 V2000
   -8.8015   -0.6523    1.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0357    0.3744    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6080    1.6383    1.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6044    0.2974    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    1.4365    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    1.3941    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    0.2243    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    0.1867    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725    1.0737    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    1.0682    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    0.1771   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.1662   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -0.7405   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -0.5959   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.6313    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    0.0453   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623   -0.9785   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035   -0.4063   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    0.7882   -0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504   -1.2439   -1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    1.0934   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773    2.1278   -1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    0.7399   -1.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -0.7010   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.7135   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140   -0.9218    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869   -0.8965    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702   -1.6043    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2919    2.4727    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3321    1.7252    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754    2.4215    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    2.2883    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    1.7641    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.7720    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615   -0.5098   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.7963   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264   -1.3720   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653   -1.6764    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -0.0872    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    0.4822    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -1.8444   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424   -1.3275   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5838   -1.8315   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    1.3064   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -1.4324   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048   -1.3931   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -1.8767    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176   -1.8305    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 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  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 11 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  2  0
 27  4  1  0
 25  8  1  0
 23 14  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END

  Mrv1652309112112242D          

 27 29  0  0  0  0            999 V2000
    2.0964   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -6.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -8.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703   -7.7269    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
  1  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
  9 10  2  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
  9 14  1  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252485

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)C1=CC=C(C=C1)C1=CC=C(OCC2CC(CC(O)=O)C(=O)N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)

> <INCHI_KEY>
IKZACQMAVUIGPY-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O4

> <MOLECULAR_WEIGHT>
367.405

> <EXACT_MASS>
367.153206168

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.55045902541805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[({4'-carbamimidoyl-[1,1'-biphenyl]-4-yl}oxy)methyl]-2-oxopyrrolidin-3-yl}acetic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
-0.28586438267393294

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.045667478722521

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6186846333213643

> <JCHEM_PKA_STRONGEST_BASIC>
11.493131555096841

> <JCHEM_POLAR_SURFACE_AREA>
125.50000000000001

> <JCHEM_REFRACTIVITY>
110.12989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[({4'-carbamimidoyl-[1,1'-biphenyl]-4-yl}oxy)methyl]-2-oxopyrrolidin-3-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252485
     RDKit          3D
Fradafiban
 48 50  0  0  0  0  0  0  0  0999 V2000
   -8.8015   -0.6523    1.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0357    0.3744    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6080    1.6383    1.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6044    0.2974    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    1.4365    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    1.3941    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    0.2243    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    0.1867    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725    1.0737    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    1.0682    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    0.1771   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.1662   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -0.7405   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -0.5959   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.6313    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    0.0453   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623   -0.9785   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035   -0.4063   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    0.7882   -0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504   -1.2439   -1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    1.0934   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773    2.1278   -1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    0.7399   -1.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -0.7010   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.7135   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140   -0.9218    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869   -0.8965    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702   -1.6043    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2919    2.4727    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3321    1.7252    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754    2.4215    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    2.2883    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    1.7641    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.7720    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615   -0.5098   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.7963   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264   -1.3720   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653   -1.6764    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -0.0872    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    0.4822    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -1.8444   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424   -1.3275   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5838   -1.8315   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    1.3064   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -1.4324   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048   -1.3931   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -1.8767    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176   -1.8305    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 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  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 11 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  2  0
 27  4  1  0
 25  8  1  0
 23 14  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  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       3.913 -10.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.437 -11.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.897 -11.610   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.992 -12.856   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.421 -10.145   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.343 -12.856   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.716 -14.263   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.621 -15.508   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.185 -14.424   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    2   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0252485
HETATM    1  N1  UNL     1      -8.801  -0.652   1.316  1.00  0.00           N  
HETATM    2  C1  UNL     1      -8.036   0.374   1.365  1.00  0.00           C  
HETATM    3  N2  UNL     1      -8.608   1.638   1.683  1.00  0.00           N  
HETATM    4  C2  UNL     1      -6.604   0.297   1.109  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.847   1.437   1.180  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.508   1.394   0.946  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.842   0.224   0.629  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.406   0.187   0.380  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.572   1.074   1.050  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.210   1.068   0.843  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.342   0.177  -0.036  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.696   0.166  -0.245  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.265  -0.740  -1.139  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.770  -0.596  -1.235  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.415  -0.631   0.131  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.738   0.045  -0.122  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.662  -0.978  -0.740  1.00  0.00           C  
HETATM   18  C15 UNL     1       8.003  -0.406  -1.027  1.00  0.00           C  
HETATM   19  O2  UNL     1       8.257   0.788  -0.758  1.00  0.00           O  
HETATM   20  O3  UNL     1       8.950  -1.244  -1.600  1.00  0.00           O  
HETATM   21  C16 UNL     1       5.381   1.093  -1.109  1.00  0.00           C  
HETATM   22  O4  UNL     1       6.077   2.128  -1.377  1.00  0.00           O  
HETATM   23  N3  UNL     1       4.136   0.740  -1.695  1.00  0.00           N  
HETATM   24  C17 UNL     1      -0.469  -0.701  -0.701  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.855  -0.714  -0.507  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.614  -0.922   0.560  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.987  -0.897   0.797  1.00  0.00           C  
HETATM   28  H1  UNL     1      -8.470  -1.604   1.093  1.00  0.00           H  
HETATM   29  H2  UNL     1      -8.292   2.473   1.167  1.00  0.00           H  
HETATM   30  H3  UNL     1      -9.332   1.725   2.421  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.275   2.421   1.424  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.895   2.288   0.998  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.040   1.764   1.738  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.405   1.772   1.382  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.861  -0.510  -2.161  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.040  -1.796  -0.935  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.226  -1.372  -1.857  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.565  -1.676   0.502  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.805  -0.087   0.886  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.169   0.482   0.806  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.789  -1.844  -0.060  1.00  0.00           H  
HETATM   42  H15 UNL     1       6.242  -1.328  -1.699  1.00  0.00           H  
HETATM   43  H16 UNL     1       9.584  -1.831  -1.111  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.555   1.306  -2.344  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.096  -1.432  -1.411  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.505  -1.393  -1.019  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.153  -1.877   0.316  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.518  -1.831   0.723  1.00  0.00           H  
CONECT    1    2    2   28
CONECT    2    3    4
CONECT    3   29   30
CONECT    4    5    5   27
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   26
CONECT    8    9    9   25
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   24
CONECT   12   13
CONECT   13   14   35   36
CONECT   14   15   23   37
CONECT   15   16   38   39
CONECT   16   17   21   40
CONECT   17   18   41   42
CONECT   18   19   19   20
CONECT   20   43
CONECT   21   22   22   23
CONECT   23   44
CONECT   24   25   25   45
CONECT   25   46
CONECT   26   27   27   47
CONECT   27   48
END

HMDB0252485
     RDKit          3D
Fradafiban
 48 50  0  0  0  0  0  0  0  0999 V2000
   -8.8015   -0.6523    1.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0357    0.3744    1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6080    1.6383    1.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6044    0.2974    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    1.4365    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    1.3941    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    0.2243    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    0.1867    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725    1.0737    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    1.0682    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    0.1771   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.1662   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -0.7405   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -0.5959   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.6313    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    0.0453   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623   -0.9785   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035   -0.4063   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    0.7882   -0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504   -1.2439   -1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    1.0934   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773    2.1278   -1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    0.7399   -1.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -0.7010   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.7135   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140   -0.9218    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869   -0.8965    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702   -1.6043    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2919    2.4727    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3321    1.7252    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754    2.4215    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947    2.2883    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    1.7641    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.7720    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615   -0.5098   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.7963   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264   -1.3720   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653   -1.6764    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -0.0872    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    0.4822    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -1.8444   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424   -1.3275   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5838   -1.8315   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    1.3064   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -1.4324   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048   -1.3931   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -1.8767    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176   -1.8305    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 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  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 11 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  2  0
 27  4  1  0
 25  8  1  0
 23 14  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁N₃O₄

Average Molecular Weight

367.405

Monoisotopic Molecular Weight

367.153206168

IUPAC Name

2-{5-[({4'-carbamimidoyl-[1,1'-biphenyl]-4-yl}oxy)methyl]-2-oxopyrrolidin-3-yl}acetic acid

Traditional Name

{5-[({4'-carbamimidoyl-[1,1'-biphenyl]-4-yl}oxy)methyl]-2-oxopyrrolidin-3-yl}acetic acid

CAS Registry Number

Not Available

SMILES

NC(=N)C1=CC=C(C=C1)C1=CC=C(OCC2CC(CC(O)=O)C(=O)N2)C=C1

InChI Identifier

InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)

InChI Key

IKZACQMAVUIGPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyrrolidone
2-pyrrolidone
Pyrrolidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Carboximidamide
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252485)

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	1.6	ALOGPS
logP	-0.29	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	11.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.5 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	110.13 m³·mol⁻¹	ChemAxon
Polarizability	39.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	189.956	30932474
DeepCCS	[M-H]-	187.598	30932474
DeepCCS	[M-2H]-	221.684	30932474
DeepCCS	[M+Na]+	196.912	30932474
AllCCS	[M+H]+	187.3	32859911
AllCCS	[M+H-H2O]+	184.5	32859911
AllCCS	[M+NH4]+	189.8	32859911
AllCCS	[M+Na]+	190.6	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	188.2	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fradafiban	NC(=N)C1=CC=C(C=C1)C1=CC=C(OCC2CC(CC(O)=O)C(=O)N2)C=C1	5632.5	Standard polar	33892256
Fradafiban	NC(=N)C1=CC=C(C=C1)C1=CC=C(OCC2CC(CC(O)=O)C(=O)N2)C=C1	3469.9	Standard non polar	33892256
Fradafiban	NC(=N)C1=CC=C(C=C1)C1=CC=C(OCC2CC(CC(O)=O)C(=O)N2)C=C1	4189.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fradafiban,2TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3)C=C2)C=C1	4031.1	Semi standard non polar	33892256
Fradafiban,2TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3)C=C2)C=C1	3662.0	Standard non polar	33892256
Fradafiban,2TMS,isomer #1	C[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3)C=C2)C=C1	5149.7	Standard polar	33892256
Fradafiban,2TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3)C=C2)C=C1	3909.5	Semi standard non polar	33892256
Fradafiban,2TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3)C=C2)C=C1	3655.7	Standard non polar	33892256
Fradafiban,2TMS,isomer #2	C[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3)C=C2)C=C1	5377.8	Standard polar	33892256
Fradafiban,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N)C=C3)C=C2)N([Si](C)(C)C)C1=O	3891.5	Semi standard non polar	33892256
Fradafiban,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N)C=C3)C=C2)N([Si](C)(C)C)C1=O	3474.4	Standard non polar	33892256
Fradafiban,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N)C=C3)C=C2)N([Si](C)(C)C)C1=O	5066.1	Standard polar	33892256
Fradafiban,2TMS,isomer #4	C[Si](C)(C)N(C(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1)[Si](C)(C)C	4103.5	Semi standard non polar	33892256
Fradafiban,2TMS,isomer #4	C[Si](C)(C)N(C(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1)[Si](C)(C)C	3760.7	Standard non polar	33892256
Fradafiban,2TMS,isomer #4	C[Si](C)(C)N(C(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1)[Si](C)(C)C	5324.3	Standard polar	33892256
Fradafiban,2TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1	3983.5	Semi standard non polar	33892256
Fradafiban,2TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1	3780.6	Standard non polar	33892256
Fradafiban,2TMS,isomer #5	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1	5229.6	Standard polar	33892256
Fradafiban,2TMS,isomer #6	C[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C)C=C2)C=C1	4048.3	Semi standard non polar	33892256
Fradafiban,2TMS,isomer #6	C[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C)C=C2)C=C1	3604.9	Standard non polar	33892256
Fradafiban,2TMS,isomer #6	C[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C)C=C2)C=C1	4976.8	Standard polar	33892256
Fradafiban,2TMS,isomer #7	C[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C)C=C2)C=C1	3953.4	Semi standard non polar	33892256
Fradafiban,2TMS,isomer #7	C[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C)C=C2)C=C1	3586.9	Standard non polar	33892256
Fradafiban,2TMS,isomer #7	C[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C)C=C2)C=C1	5230.9	Standard polar	33892256
Fradafiban,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=C2)NC1=O	3978.1	Semi standard non polar	33892256
Fradafiban,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=C2)NC1=O	3770.4	Standard non polar	33892256
Fradafiban,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=C2)NC1=O	4930.4	Standard polar	33892256
Fradafiban,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3)C=C2)C=C1	3916.1	Semi standard non polar	33892256
Fradafiban,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3)C=C2)C=C1	3768.6	Standard non polar	33892256
Fradafiban,3TMS,isomer #2	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3)C=C2)C=C1	4845.1	Standard polar	33892256
Fradafiban,3TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)C=C1	3952.1	Semi standard non polar	33892256
Fradafiban,3TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)C=C1	3603.0	Standard non polar	33892256
Fradafiban,3TMS,isomer #3	C[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)C=C1	4608.7	Standard polar	33892256
Fradafiban,3TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)C=C1	3843.6	Semi standard non polar	33892256
Fradafiban,3TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)C=C1	3595.5	Standard non polar	33892256
Fradafiban,3TMS,isomer #4	C[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)C=C1	4979.0	Standard polar	33892256
Fradafiban,3TMS,isomer #5	C[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4005.9	Semi standard non polar	33892256
Fradafiban,3TMS,isomer #5	C[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3908.0	Standard non polar	33892256
Fradafiban,3TMS,isomer #5	C[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4830.4	Standard polar	33892256
Fradafiban,3TMS,isomer #6	C[Si](C)(C)N1C(=O)C(CC(=O)O)CC1COC1=CC=C(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	4007.0	Semi standard non polar	33892256
Fradafiban,3TMS,isomer #6	C[Si](C)(C)N1C(=O)C(CC(=O)O)CC1COC1=CC=C(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3726.1	Standard non polar	33892256
Fradafiban,3TMS,isomer #6	C[Si](C)(C)N1C(=O)C(CC(=O)O)CC1COC1=CC=C(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	4804.2	Standard polar	33892256
Fradafiban,3TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C)C=C2)C=C1	3945.7	Semi standard non polar	33892256
Fradafiban,3TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C)C=C2)C=C1	3690.9	Standard non polar	33892256
Fradafiban,3TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C)C=C2)C=C1	4711.7	Standard polar	33892256
Fradafiban,4TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3917.9	Semi standard non polar	33892256
Fradafiban,4TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3896.7	Standard non polar	33892256
Fradafiban,4TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4497.0	Standard polar	33892256
Fradafiban,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=C2)N([Si](C)(C)C)C1=O	3897.9	Semi standard non polar	33892256
Fradafiban,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=C2)N([Si](C)(C)C)C1=O	3728.4	Standard non polar	33892256
Fradafiban,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)C=C2)N([Si](C)(C)C)C1=O	4485.7	Standard polar	33892256
Fradafiban,4TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)C=C1	3851.0	Semi standard non polar	33892256
Fradafiban,4TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)C=C1	3696.6	Standard non polar	33892256
Fradafiban,4TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)C=C1	4418.9	Standard polar	33892256
Fradafiban,4TMS,isomer #4	C[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3903.0	Semi standard non polar	33892256
Fradafiban,4TMS,isomer #4	C[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3826.2	Standard non polar	33892256
Fradafiban,4TMS,isomer #4	C[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4407.3	Standard polar	33892256
Fradafiban,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3822.0	Semi standard non polar	33892256
Fradafiban,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3822.6	Standard non polar	33892256
Fradafiban,5TMS,isomer #1	C[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C)C(=O)N3[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4139.2	Standard polar	33892256
Fradafiban,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3)C=C2)C=C1	4594.0	Semi standard non polar	33892256
Fradafiban,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3)C=C2)C=C1	4091.5	Standard non polar	33892256
Fradafiban,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3)C=C2)C=C1	5017.1	Standard polar	33892256
Fradafiban,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3)C=C2)C=C1	4426.6	Semi standard non polar	33892256
Fradafiban,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3)C=C2)C=C1	4101.5	Standard non polar	33892256
Fradafiban,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3)C=C2)C=C1	5288.0	Standard polar	33892256
Fradafiban,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N)C=C3)C=C2)N([Si](C)(C)C(C)(C)C)C1=O	4447.7	Semi standard non polar	33892256
Fradafiban,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N)C=C3)C=C2)N([Si](C)(C)C(C)(C)C)C1=O	3943.5	Standard non polar	33892256
Fradafiban,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N)C=C3)C=C2)N([Si](C)(C)C(C)(C)C)C1=O	5003.7	Standard polar	33892256
Fradafiban,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4550.6	Semi standard non polar	33892256
Fradafiban,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4136.2	Standard non polar	33892256
Fradafiban,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1)[Si](C)(C)C(C)(C)C	5127.5	Standard polar	33892256
Fradafiban,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1	4477.7	Semi standard non polar	33892256
Fradafiban,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1	4225.9	Standard non polar	33892256
Fradafiban,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1	5062.1	Standard polar	33892256
Fradafiban,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4584.9	Semi standard non polar	33892256
Fradafiban,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4049.6	Standard non polar	33892256
Fradafiban,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4900.4	Standard polar	33892256
Fradafiban,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4454.7	Semi standard non polar	33892256
Fradafiban,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4056.0	Standard non polar	33892256
Fradafiban,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	5170.5	Standard polar	33892256
Fradafiban,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=C2)NC1=O	4687.9	Semi standard non polar	33892256
Fradafiban,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=C2)NC1=O	4354.0	Standard non polar	33892256
Fradafiban,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=C2)NC1=O	4825.3	Standard polar	33892256
Fradafiban,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3)C=C2)C=C1	4590.8	Semi standard non polar	33892256
Fradafiban,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3)C=C2)C=C1	4417.8	Standard non polar	33892256
Fradafiban,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3)C=C2)C=C1	4796.7	Standard polar	33892256
Fradafiban,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4724.5	Semi standard non polar	33892256
Fradafiban,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4261.5	Standard non polar	33892256
Fradafiban,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4643.9	Standard polar	33892256
Fradafiban,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4552.6	Semi standard non polar	33892256
Fradafiban,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4268.5	Standard non polar	33892256
Fradafiban,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4992.9	Standard polar	33892256
Fradafiban,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4655.5	Semi standard non polar	33892256
Fradafiban,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4497.4	Standard non polar	33892256
Fradafiban,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4750.4	Standard polar	33892256
Fradafiban,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)C(CC(=O)O)CC1COC1=CC=C(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4715.6	Semi standard non polar	33892256
Fradafiban,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)C(CC(=O)O)CC1COC1=CC=C(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4311.0	Standard non polar	33892256
Fradafiban,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)C(CC(=O)O)CC1COC1=CC=C(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4737.2	Standard polar	33892256
Fradafiban,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4628.7	Semi standard non polar	33892256
Fradafiban,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4372.5	Standard non polar	33892256
Fradafiban,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4717.8	Standard polar	33892256
Fradafiban,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4710.5	Semi standard non polar	33892256
Fradafiban,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4648.9	Standard non polar	33892256
Fradafiban,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4555.6	Standard polar	33892256
Fradafiban,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=C2)N([Si](C)(C)C(C)(C)C)C1=O	4757.1	Semi standard non polar	33892256
Fradafiban,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=C2)N([Si](C)(C)C(C)(C)C)C1=O	4498.8	Standard non polar	33892256
Fradafiban,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1CC(COC2=CC=C(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)C=C2)N([Si](C)(C)C(C)(C)C)C1=O	4506.2	Standard polar	33892256
Fradafiban,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4663.3	Semi standard non polar	33892256
Fradafiban,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4538.1	Standard non polar	33892256
Fradafiban,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1	4538.8	Standard polar	33892256
Fradafiban,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4728.2	Semi standard non polar	33892256
Fradafiban,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4605.3	Standard non polar	33892256
Fradafiban,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(C1=CC=C(C2=CC=C(OCC3CC(CC(=O)O)C(=O)N3[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4497.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fradafiban GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vo-6369000000-191bb154ee3ba5f36fcb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fradafiban GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fradafiban GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fradafiban GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fradafiban GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fradafiban GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fradafiban GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fradafiban GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fradafiban GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fradafiban GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	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 - Fradafiban 10V, Positive-QTOF	splash10-0ldi-0509000000-e60ef6e373ecd8a949ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fradafiban 20V, Positive-QTOF	splash10-0w29-0229000000-739374b2cb8fa5e93834	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fradafiban 40V, Positive-QTOF	splash10-0002-4931000000-fa14dde8cda31a6c86ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fradafiban 10V, Negative-QTOF	splash10-014i-0009000000-96fd9a1380c51e956644	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fradafiban 20V, Negative-QTOF	splash10-0403-6394000000-5581478f1ceeb8a3d44b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fradafiban 40V, Negative-QTOF	splash10-0006-9330000000-4b7873c9ff708e70c347	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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	¹H NMR Spectrum (1D, 1000 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, 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	¹³C NMR Spectrum (1D, 400 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	¹H NMR Spectrum (1D, 500 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, 600 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, 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

10608675

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21864628

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 Fradafiban (HMDB0252485)

MOL for HMDB0252485 (Fradafiban)

3D MOL for HMDB0252485 (Fradafiban)

3D SDF for HMDB0252485 (Fradafiban)

3D-SDF for HMDB0252485 (Fradafiban)

PDB for HMDB0252485 (Fradafiban)

3D PDB for HMDB0252485 (Fradafiban)

SMILES for HMDB0252485 (Fradafiban)

INCHI for HMDB0252485 (Fradafiban)

Structure for HMDB0252485 (Fradafiban)

3D Structure for HMDB0252485 (Fradafiban)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra