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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:15:22 UTC

Update Date

2021-09-26 23:07:53 UTC

HMDB ID

HMDB0254108

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lintitript

Description

Lintitript belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Lintitript is a drug which is used for the treatment of pancreatic cancer and appetite disorders. Lintitript SR 27897 is a selective cholecystokinin type A (CCK-A) receptor antagonist. Lintitript is an extremely weak basic (essentially neutral) compound (based on its pKa). This action presumably alters feeding habits, however the exact mechanism of action is not known. Lintitript antagonizes the effect of cholecystokinin by binding to the cholecystokinin type A (CCK-A) receptor. Cholecystokinin (CCK) modulates feeding and dopamine-induced behavior in the central and peripheral nervous system. In February 2000, Sanofi announced that it was halting development of the drug for appetite disorders, and in September 2002, Sanofi announced that it had stopped investigation all together. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lintitript is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lintitript 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


  Mrv0541 02231217582D          

 28 31  0  0  0  0            999 V2000
    7.5008   -2.9229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -0.2019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    2.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -1.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2544   -2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0944   -1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219   -3.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7618   -1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6756   -2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

HMDB0254108
     RDKit          3D
Lintitript
 42 45  0  0  0  0  0  0  0  0999 V2000
   -3.4759   -1.5201    1.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -2.1827    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -3.5419    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -1.5198   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -0.0815   -0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    0.6227   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    0.2046   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    1.1383   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -1.0627    0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -1.3509    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.6292    0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -1.1510    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181   -0.3953    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076   -0.9765    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137   -0.2889    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3352    1.0318    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    1.6349    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    0.9226    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    1.7919   -0.0875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -2.5121    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -2.9228    0.8574 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    1.9641   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    2.0329   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    3.0688   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287    2.8108   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989    1.5308   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750    0.5102   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.7419   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -3.9885   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -2.0090   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216   -1.6703   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -1.8814    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -2.0332    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1921   -0.8471    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    1.5941    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405    2.6834    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -3.1451    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    2.8474   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    4.0698   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    3.6433   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3516    1.3541   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452   -0.4884   -1.1190 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  2  0
 20 21  1  0
  6 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  5  1  0
 21 10  1  0
 28 23  1  0
 18 13  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  9 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 27 42  1  0
M  END


  Mrv0541 02231217582D          

 28 31  0  0  0  0            999 V2000
    7.5008   -2.9229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -0.2019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    2.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -1.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2544   -2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0944   -1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219   -3.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7618   -1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6756   -2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254108

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN1C(=CC2=CC=CC=C12)C(=O)NC1=NC(=CS1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)

> <INCHI_KEY>
ILNRQFBVVQUOLP-UHFFFAOYSA-N

> <FORMULA>
C20H14ClN3O3S

> <MOLECULAR_WEIGHT>
411.861

> <EXACT_MASS>
411.044439726

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74943627408048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl}-1H-indol-1-yl)acetic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.765716261666666

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.958327476254313

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.194478605487783

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2212289045133393

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
107.78750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl}indol-1-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254108
     RDKit          3D
Lintitript
 42 45  0  0  0  0  0  0  0  0999 V2000
   -3.4759   -1.5201    1.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -2.1827    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -3.5419    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -1.5198   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -0.0815   -0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    0.6227   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    0.2046   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    1.1383   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -1.0627    0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -1.3509    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.6292    0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -1.1510    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181   -0.3953    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076   -0.9765    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137   -0.2889    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3352    1.0318    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    1.6349    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    0.9226    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    1.7919   -0.0875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -2.5121    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -2.9228    0.8574 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    1.9641   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    2.0329   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    3.0688   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287    2.8108   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989    1.5308   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750    0.5102   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.7419   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -3.9885   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -2.0090   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216   -1.6703   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -1.8814    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -2.0332    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1921   -0.8471    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    1.5941    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405    2.6834    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -3.1451    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    2.8474   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    4.0698   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    3.6433   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3516    1.3541   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452   -0.4884   -1.1190 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  2  0
 20 21  1  0
  6 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  5  1  0
 21 10  1  0
 28 23  1  0
 18 13  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  9 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 27 42  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0      14.001  -5.456   0.000  0.00  0.00          Cl+0
HETATM    2  S   UNK     0      12.859  -0.377   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      10.414   1.045   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.133   5.024   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.148   3.243   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       7.205   0.950   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      10.414  -1.623   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      12.859  -2.869   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.747   0.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.747  -1.059   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.103  -0.289   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.205  -1.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.683   2.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   1.251   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414  -1.829   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.643  -0.289   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   0.481   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.080  -1.059   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.655   3.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.954  -1.623   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.323  -2.393   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.569  -3.298   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.323  -0.853   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.408  -4.829   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.976  -2.672   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.654  -5.735   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.222  -3.577   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.061  -5.109   0.000  0.00  0.00           C+0
CONECT    1   24                                                            
CONECT    2   20   23                                                       
CONECT    3   16                                                            
CONECT    4   19                                                            
CONECT    5   19                                                            
CONECT    6    9   11   13                                                  
CONECT    7   16   20                                                       
CONECT    8   20   21                                                       
CONECT    9    6   10   14                                                  
CONECT   10    9   12   15                                                  
CONECT   11    6   12   16                                                  
CONECT   12   10   11                                                       
CONECT   13    6   19                                                       
CONECT   14    9   17                                                       
CONECT   15   10   18                                                       
CONECT   16    3    7   11                                                  
CONECT   17   14   18                                                       
CONECT   18   15   17                                                       
CONECT   19    4    5   13                                                  
CONECT   20    2    7    8                                                  
CONECT   21    8   22   23                                                  
CONECT   22   21   24   25                                                  
CONECT   23    2   21                                                       
CONECT   24    1   22   26                                                  
CONECT   25   22   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   28                                                       
CONECT   28   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0254108
HETATM    1  O1  UNL     1      -3.476  -1.520   1.570  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.412  -2.183   0.520  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.611  -3.542   0.553  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.123  -1.520  -0.763  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.946  -0.081  -0.568  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.846   0.623  -0.298  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.487   0.205  -0.046  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.402   1.138  -0.085  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.005  -1.063   0.239  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.393  -1.351   0.466  1.00  0.00           C  
HETATM   11  N3  UNL     1       2.488  -0.629   0.465  1.00  0.00           N  
HETATM   12  C6  UNL     1       3.647  -1.151   0.717  1.00  0.00           C  
HETATM   13  C7  UNL     1       4.918  -0.395   0.724  1.00  0.00           C  
HETATM   14  C8  UNL     1       6.108  -0.977   1.065  1.00  0.00           C  
HETATM   15  C9  UNL     1       7.314  -0.289   1.071  1.00  0.00           C  
HETATM   16  C10 UNL     1       7.335   1.032   0.722  1.00  0.00           C  
HETATM   17  C11 UNL     1       6.153   1.635   0.376  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.948   0.923   0.377  1.00  0.00           C  
HETATM   19 CL1  UNL     1       3.516   1.792  -0.088  1.00  0.00          CL  
HETATM   20  C13 UNL     1       3.670  -2.512   0.989  1.00  0.00           C  
HETATM   21  S1  UNL     1       2.025  -2.923   0.857  1.00  0.00           S  
HETATM   22  C14 UNL     1      -2.259   1.964  -0.249  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.611   2.033  -0.492  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.519   3.069  -0.561  1.00  0.00           C  
HETATM   25  C17 UNL     1      -5.829   2.811  -0.825  1.00  0.00           C  
HETATM   26  C18 UNL     1      -6.299   1.531  -1.031  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.375   0.510  -0.958  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.035   0.742  -0.690  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.004  -3.988  -0.259  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.245  -2.009  -1.220  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.022  -1.670  -1.447  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.624  -1.881   0.298  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.122  -2.033   1.351  1.00  0.00           H  
HETATM   34  H6  UNL     1       8.192  -0.847   1.357  1.00  0.00           H  
HETATM   35  H7  UNL     1       8.264   1.594   0.718  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.140   2.683   0.095  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.539  -3.145   1.225  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.639   2.847  -0.053  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.181   4.070  -0.405  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.539   3.643  -0.877  1.00  0.00           H  
HETATM   41  H13 UNL     1      -7.352   1.354  -1.241  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.745  -0.488  -1.119  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   28
CONECT    6    7   22   22
CONECT    7    8    8    9
CONECT    9   10   32
CONECT   10   11   11   21
CONECT   11   12
CONECT   12   13   20   20
CONECT   13   14   14   18
CONECT   14   15   33
CONECT   15   16   16   34
CONECT   16   17   35
CONECT   17   18   18   36
CONECT   18   19
CONECT   20   21   37
CONECT   22   23   38
CONECT   23   24   24   28
CONECT   24   25   39
CONECT   25   26   26   40
CONECT   26   27   41
CONECT   27   28   28   42
END

HMDB0254108
     RDKit          3D
Lintitript
 42 45  0  0  0  0  0  0  0  0999 V2000
   -3.4759   -1.5201    1.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -2.1827    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -3.5419    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -1.5198   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -0.0815   -0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    0.6227   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    0.2046   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    1.1383   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -1.0627    0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -1.3509    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.6292    0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -1.1510    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181   -0.3953    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076   -0.9765    1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137   -0.2889    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3352    1.0318    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    1.6349    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    0.9226    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    1.7919   -0.0875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -2.5121    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -2.9228    0.8574 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    1.9641   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    2.0329   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    3.0688   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287    2.8108   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2989    1.5308   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750    0.5102   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.7419   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -3.9885   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -2.0090   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216   -1.6703   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -1.8814    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -2.0332    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1921   -0.8471    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2635    1.5941    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405    2.6834    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -3.1451    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    2.8474   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806    4.0698   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    3.6433   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3516    1.3541   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452   -0.4884   -1.1190 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  2  0
 20 21  1  0
  6 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  5  1  0
 21 10  1  0
 28 23  1  0
 18 13  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  9 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 27 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-((2-(4-(2-Chlorophenyl)thiazol-2-yl)aminocarbonyl)indolyl)acetic acid	MeSH

Chemical Formula

C₂₀H₁₄ClN₃O₃S

Average Molecular Weight

411.861

Monoisotopic Molecular Weight

411.044439726

IUPAC Name

2-(2-{[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl}-1H-indol-1-yl)acetic acid

Traditional Name

(2-{[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl}indol-1-yl)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN1C(=CC2=CC=CC=C12)C(=O)NC1=NC(=CS1)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)

InChI Key

ILNRQFBVVQUOLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
Alpha-amino acid or derivatives
N-alkylindole
Indole
2,4-disubstituted 1,3-thiazole
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Azole
Heteroaromatic compound
Thiazole
Pyrrole
Azacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.27	ALOGPS
logP	4.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.79 m³·mol⁻¹	ChemAxon
Polarizability	39.75 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	215.621	30932474
DeepCCS	[M+Na]+	190.734	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	184.3	32859911
AllCCS	[M+HCOO]-	183.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lintitript	OC(=O)CN1C(=CC2=CC=CC=C12)C(=O)NC1=NC(=CS1)C1=CC=CC=C1Cl	5209.2	Standard polar	33892256
Lintitript	OC(=O)CN1C(=CC2=CC=CC=C12)C(=O)NC1=NC(=CS1)C1=CC=CC=C1Cl	3319.2	Standard non polar	33892256
Lintitript	OC(=O)CN1C(=CC2=CC=CC=C12)C(=O)NC1=NC(=CS1)C1=CC=CC=C1Cl	3885.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lintitript,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN1C(C(=O)N(C2=NC(C3=CC=CC=C3Cl)=CS2)[Si](C)(C)C)=CC2=CC=CC=C21	3543.1	Semi standard non polar	33892256
Lintitript,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN1C(C(=O)N(C2=NC(C3=CC=CC=C3Cl)=CS2)[Si](C)(C)C)=CC2=CC=CC=C21	3495.5	Standard non polar	33892256
Lintitript,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN1C(C(=O)N(C2=NC(C3=CC=CC=C3Cl)=CS2)[Si](C)(C)C)=CC2=CC=CC=C21	4502.3	Standard polar	33892256
Lintitript,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN1C(C(=O)N(C2=NC(C3=CC=CC=C3Cl)=CS2)[Si](C)(C)C(C)(C)C)=CC2=CC=CC=C21	3957.7	Semi standard non polar	33892256
Lintitript,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN1C(C(=O)N(C2=NC(C3=CC=CC=C3Cl)=CS2)[Si](C)(C)C(C)(C)C)=CC2=CC=CC=C21	3930.0	Standard non polar	33892256
Lintitript,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN1C(C(=O)N(C2=NC(C3=CC=CC=C3Cl)=CS2)[Si](C)(C)C(C)(C)C)=CC2=CC=CC=C21	4505.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lintitript GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6912000000-edcd187417e0d0ffd4bb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lintitript GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lintitript GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lintitript GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lintitript GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lintitript GC-MS (TBDMS_1_2) - 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 - Lintitript 10V, Positive-QTOF	splash10-03di-0000900000-fa5b58a30c5d9228389a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lintitript 20V, Positive-QTOF	splash10-03di-0112900000-205c658785014ad972b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lintitript 40V, Positive-QTOF	splash10-014i-0920000000-7e273557c9e72c276dc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lintitript 10V, Negative-QTOF	splash10-03di-0002900000-1e349097a69578a2205e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lintitript 20V, Negative-QTOF	splash10-03xr-0517900000-5c88d74738142dd33762	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lintitript 40V, Negative-QTOF	splash10-08n9-2920000000-f39a32967b5210dded52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lintitript 10V, Positive-QTOF	splash10-03di-0022900000-c31ff00e111d90ff4afa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lintitript 20V, Positive-QTOF	splash10-03di-0714900000-f74d3e0f506108ce667c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lintitript 40V, Positive-QTOF	splash10-001i-0910000000-32110ab436b555e22947	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lintitript 10V, Negative-QTOF	splash10-03xr-0207900000-2336818173272d09323d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lintitript 20V, Negative-QTOF	splash10-001i-0694100000-80c7da3d20bdbc725b44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lintitript 40V, Negative-QTOF	splash10-001i-0910000000-54e126d544e7beadc387	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

DB04867

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122077

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 Lintitript (HMDB0254108)

MOL for HMDB0254108 (Lintitript)

3D MOL for HMDB0254108 (Lintitript)

3D SDF for HMDB0254108 (Lintitript)

3D-SDF for HMDB0254108 (Lintitript)

PDB for HMDB0254108 (Lintitript)

3D PDB for HMDB0254108 (Lintitript)

SMILES for HMDB0254108 (Lintitript)

INCHI for HMDB0254108 (Lintitript)

Structure for HMDB0254108 (Lintitript)

3D Structure for HMDB0254108 (Lintitript)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra