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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:02:48 UTC

Update Date

2021-09-26 23:04:37 UTC

HMDB ID

HMDB0252197

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fendosal

Description

Fendosal, also known as alnovin or HP 129, belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on Fendosal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fendosal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fendosal 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

  Mrv1652309112112032D          

 29 33  0  0  0  0            999 V2000
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    2.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896    2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    2.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    4.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    3.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
  1 29  1  0  0  0  0
M  END

HMDB0252197
     RDKit          3D
Fendosal
 48 52  0  0  0  0  0  0  0  0999 V2000
    3.8934   -0.9356   -2.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -1.1257   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430   -1.5197   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.9067   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -0.5032   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -0.2728    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.0922    0.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    1.3091    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    2.6203    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    3.7485    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    5.0298    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    5.2293    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    4.1407    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    2.8609    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    1.1342   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.2005   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -0.8363    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -2.3088    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -3.0887   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -2.3596   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289   -3.1502   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -2.4815   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982   -1.1084   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -0.3494   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -0.9851   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.4585    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -0.8502    1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -1.0867    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -1.4768    1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502   -0.9269   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.3771   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    3.6913   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    5.9091   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    6.2606    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    4.2545    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    2.0122    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    1.9452   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -2.5627   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -2.5220    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -3.7648    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -3.8703   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -4.2325   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146   -3.0892   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487   -0.6283   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    0.7238   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -0.2925    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -0.9908    2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   -1.7000    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  4  1  0
 17  7  1  0
 25 20  1  0
 14  9  1  0
 25 16  1  0
  3 30  1  0
  5 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  END

  Mrv1652309112112032D          

 29 33  0  0  0  0            999 V2000
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    2.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896    2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    2.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    4.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    3.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   -0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252197

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(O)C=CC(=C1)N1C2=C(C=C1C1=CC=CC=C1)C1=CC=CC=C1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C25H19NO3/c27-24-13-11-18(14-21(24)25(28)29)26-22-12-10-16-6-4-5-9-19(16)20(22)15-23(26)17-7-2-1-3-8-17/h1-9,11,13-15,27H,10,12H2,(H,28,29)

> <INCHI_KEY>
HAWWPSYXSLJRBO-UHFFFAOYSA-N

> <FORMULA>
C25H19NO3

> <MOLECULAR_WEIGHT>
381.431

> <EXACT_MASS>
381.136493476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.018964554165024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-5-{2-phenyl-3H,4H,5H-benzo[e]indol-3-yl}benzoic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
6.480444416666667

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.393435084103196

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6577328249928995

> <JCHEM_PKA_STRONGEST_BASIC>
-6.141205537517625

> <JCHEM_POLAR_SURFACE_AREA>
62.46000000000001

> <JCHEM_REFRACTIVITY>
123.50910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fendosal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252197
     RDKit          3D
Fendosal
 48 52  0  0  0  0  0  0  0  0999 V2000
    3.8934   -0.9356   -2.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -1.1257   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430   -1.5197   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.9067   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -0.5032   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -0.2728    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.0922    0.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    1.3091    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    2.6203    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    3.7485    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    5.0298    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    5.2293    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    4.1407    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    2.8609    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    1.1342   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.2005   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -0.8363    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -2.3088    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -3.0887   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -2.3596   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289   -3.1502   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -2.4815   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982   -1.1084   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -0.3494   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -0.9851   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.4585    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -0.8502    1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -1.0867    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -1.4768    1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502   -0.9269   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.3771   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    3.6913   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    5.9091   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    6.2606    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    4.2545    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    2.0122    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    1.9452   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -2.5627   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -2.5220    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -3.7648    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -3.8703   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -4.2325   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146   -3.0892   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487   -0.6283   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    0.7238   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -0.2925    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -0.9908    2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   -1.7000    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  4  1  0
 17  7  1  0
 25 20  1  0
 14  9  1  0
 25 16  1  0
  3 30  1  0
  5 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 29 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       2.956   3.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.406  -0.502   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.832   0.080   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.719   1.616   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.895   2.610   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.622   4.126   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.798   5.120   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.247   4.598   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.520   3.083   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.344   2.089   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.423   5.593   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.525   6.635   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.701   7.630   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.076   7.157   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.141  -0.731   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.498  -0.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.807  -0.815   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.759  -2.354   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.402  -3.082   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.093  -2.271   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.062  -0.587   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.522  -0.539   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.606   2.127   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
CONECT    1    2   29                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    6   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24    4   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24    1                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0252197
HETATM    1  O1  UNL     1       3.893  -0.936  -2.792  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.436  -1.126  -1.654  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.743  -1.520  -1.547  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.610  -0.907  -0.476  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.276  -0.503  -0.640  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.422  -0.273   0.405  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.075   0.092   0.211  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.470   1.309   0.114  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.155   2.620   0.179  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.657   3.749   0.047  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.153   5.030   0.095  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.193   5.229   0.280  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.999   4.141   0.411  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.475   2.861   0.359  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.861   1.134  -0.077  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.114  -0.200  -0.090  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.945  -0.836   0.084  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.786  -2.309   0.132  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.015  -3.089  -0.032  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.270  -2.360  -0.217  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.429  -3.150  -0.364  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.616  -2.482  -0.540  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.698  -1.108  -0.573  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.563  -0.349  -0.428  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.325  -0.985  -0.246  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.940  -0.459   1.665  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.231  -0.850   1.870  1.00  0.00           C  
HETATM   28  C25 UNL     1       4.108  -1.087   0.795  1.00  0.00           C  
HETATM   29  O3  UNL     1       5.388  -1.477   1.070  1.00  0.00           O  
HETATM   30  H1  UNL     1       6.550  -0.927  -1.691  1.00  0.00           H  
HETATM   31  H2  UNL     1       1.936  -0.377  -1.645  1.00  0.00           H  
HETATM   32  H3  UNL     1      -1.730   3.691  -0.102  1.00  0.00           H  
HETATM   33  H4  UNL     1      -0.768   5.909  -0.006  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.604   6.261   0.319  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.081   4.254   0.560  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.161   2.012   0.469  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.582   1.945  -0.191  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.042  -2.563  -0.691  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.288  -2.522   1.109  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.110  -3.765   0.882  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.889  -3.870  -0.859  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.358  -4.232  -0.337  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.515  -3.089  -0.655  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.649  -0.628  -0.713  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.554   0.724  -0.444  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.316  -0.292   2.534  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.620  -0.991   2.867  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.175  -1.700   0.553  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   30
CONECT    4    5    5   28
CONECT    5    6   31
CONECT    6    7   26   26
CONECT    7    8   17
CONECT    8    9   15   15
CONECT    9   10   10   14
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   36
CONECT   15   16   37
CONECT   16   17   17   25
CONECT   17   18
CONECT   18   19   38   39
CONECT   19   20   40   41
CONECT   20   21   21   25
CONECT   21   22   42
CONECT   22   23   23   43
CONECT   23   24   44
CONECT   24   25   25   45
CONECT   26   27   46
CONECT   27   28   28   47
CONECT   28   29
CONECT   29   48
END

HMDB0252197
     RDKit          3D
Fendosal
 48 52  0  0  0  0  0  0  0  0999 V2000
    3.8934   -0.9356   -2.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -1.1257   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430   -1.5197   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.9067   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -0.5032   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -0.2728    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.0922    0.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    1.3091    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    2.6203    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    3.7485    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    5.0298    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    5.2293    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    4.1407    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    2.8609    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    1.1342   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.2005   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -0.8363    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -2.3088    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -3.0887   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -2.3596   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289   -3.1502   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -2.4815   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982   -1.1084   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -0.3494   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -0.9851   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.4585    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -0.8502    1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -1.0867    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -1.4768    1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502   -0.9269   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -0.3771   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    3.6913   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    5.9091   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    6.2606    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    4.2545    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    2.0122    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    1.9452   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -2.5627   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -2.5220    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -3.7648    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -3.8703   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -4.2325   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146   -3.0892   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487   -0.6283   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    0.7238   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -0.2925    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -0.9908    2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   -1.7000    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  4  1  0
 17  7  1  0
 25 20  1  0
 14  9  1  0
 25 16  1  0
  3 30  1  0
  5 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3-Carboxy-4-hydroxyphenyl)-2-phenyl-4,5-dihydro-3H-benz(e)indole	ChEBI
5-(4,5-Dihydro-2-phenyl-3H-benz(e)indol-3-yl)-2-hydroxybenzoic acid	ChEBI
5-(4,5-Dihydro-2-phenyl-3H-benzo[e]indol-3-yl)salicylic acid	ChEBI
Alnovin	ChEBI
Fendosalum	ChEBI
HP 129	ChEBI
5-(4,5-Dihydro-2-phenyl-3H-benz(e)indol-3-yl)-2-hydroxybenzoate	Generator
5-(4,5-Dihydro-2-phenyl-3H-benzo[e]indol-3-yl)salicylate	Generator
5-(4,5-Dihydro-2-phenyl-3H-benz(e)indol-3-yl)salicylic acid	HMDB

Chemical Formula

C₂₅H₁₉NO₃

Average Molecular Weight

381.431

Monoisotopic Molecular Weight

381.136493476

IUPAC Name

2-hydroxy-5-{2-phenyl-3H,4H,5H-benzo[e]indol-3-yl}benzoic acid

Traditional Name

fendosal

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(O)C=CC(=C1)N1C2=C(C=C1C1=CC=CC=C1)C1=CC=CC=C1CC2

InChI Identifier

InChI=1S/C25H19NO3/c27-24-13-11-18(14-21(24)25(28)29)26-22-12-10-16-6-4-5-9-19(16)20(22)15-23(26)17-7-2-1-3-8-17/h1-9,11,13-15,27H,10,12H2,(H,28,29)

InChI Key

HAWWPSYXSLJRBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Phenylpyrroles

Alternative Parents

Substituents

2-phenylpyrrole
1-phenylpyrrole
Hydroxybenzoic acid
Naphthalene
Salicylic acid or derivatives
Salicylic acid
Benzoic acid
Benzoic acid or derivatives
Indole or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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)

Source

Exogenous

Exogenous (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	4.95	ALOGPS
logP	6.48	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	123.51 m³·mol⁻¹	ChemAxon
Polarizability	42.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.414	30932474
DeepCCS	[M-H]-	183.056	30932474
DeepCCS	[M-2H]-	217.008	30932474
DeepCCS	[M+Na]+	192.103	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	190.8	32859911
AllCCS	[M+NH4]+	196.3	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	187.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fendosal	OC(=O)C1=C(O)C=CC(=C1)N1C2=C(C=C1C1=CC=CC=C1)C1=CC=CC=C1CC2	5346.3	Standard polar	33892256
Fendosal	OC(=O)C1=C(O)C=CC(=C1)N1C2=C(C=C1C1=CC=CC=C1)C1=CC=CC=C1CC2	2868.9	Standard non polar	33892256
Fendosal	OC(=O)C1=C(O)C=CC(=C1)N1C2=C(C=C1C1=CC=CC=C1)C1=CC=CC=C1CC2	3732.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fendosal GC-MS (Non-derivatized) - 70eV, Positive	splash10-03yr-0119000000-71b349e0fb502935e51d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fendosal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fendosal GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fendosal GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fendosal GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fendosal GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fendosal GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fendosal GC-MS (TBDMS_2_1) - 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 - Fendosal 10V, Positive-QTOF	splash10-01q9-0009000000-1b775bcdc21e33ed539a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendosal 20V, Positive-QTOF	splash10-03e9-0009000000-8cab8c0612efb29175cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendosal 40V, Positive-QTOF	splash10-0040-0097000000-d731006ac3da3b57bbc6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendosal 10V, Negative-QTOF	splash10-001i-0009000000-de918c04ba42798adf04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendosal 20V, Negative-QTOF	splash10-001i-0009000000-81b3b103e9e438aac8f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fendosal 40V, Negative-QTOF	splash10-014l-2079000000-90b0277b28952b611ec3	2021-10-12	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

37284

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

40821

PDB ID

Not Available

ChEBI ID

135595

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 Fendosal (HMDB0252197)

MOL for HMDB0252197 (Fendosal)

3D MOL for HMDB0252197 (Fendosal)

3D SDF for HMDB0252197 (Fendosal)

3D-SDF for HMDB0252197 (Fendosal)

PDB for HMDB0252197 (Fendosal)

3D PDB for HMDB0252197 (Fendosal)

SMILES for HMDB0252197 (Fendosal)

INCHI for HMDB0252197 (Fendosal)

Structure for HMDB0252197 (Fendosal)

3D Structure for HMDB0252197 (Fendosal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra