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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:44:35 UTC

Update Date

2021-09-26 22:52:25 UTC

HMDB ID

HMDB0244595

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester

Description

1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester, also known as 5F-PB-22 or 5-fluoro-PB-22, belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review very few articles have been published on 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(5-fluoropentyl)-1h-indole-3-carboxylic acid 8-quinolinyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester 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


  Mrv1652309102123442D          

 28 31  0  0  0  0            999 V2000
   -5.3972    4.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    4.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943    3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493    3.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1068    2.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548    1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011    2.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    2.1582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9273    2.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4122    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2629    1.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0833    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5683    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3888    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7243    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2394    0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4189    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9340    0.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2695   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0900   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5749   -0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
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  1  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0244595
     RDKit          3D
1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester
 49 52  0  0  0  0  0  0  0  0999 V2000
    1.6718    0.8730    1.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -0.1092    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -0.7362    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -0.2811    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -0.7951    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   -0.3636    2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503    0.5926    1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.0972    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5631    2.0672   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522    2.5320   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    2.0830   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    1.1517   -0.9197 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    0.6629    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -0.5513    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -0.0188    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -0.6981    0.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -0.4737    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    0.4851   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082    0.7894   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    1.4216    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926    1.7042    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    2.5635   -0.6539 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.6775   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858   -2.6714   -1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -3.5595   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -3.4737   -1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.5002   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -1.6203   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -1.5421    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827   -0.7613    3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192    0.9717    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164    2.3844    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797    3.2823   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    2.4912   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.8295    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -0.0069    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -1.4399    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683    0.1385   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139    1.4590   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882    1.4819   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5962    0.6669    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767    2.3565    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7410    0.7730    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4878    2.1524    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -2.7018   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -4.3374   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -4.1615   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -2.4130   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13  4  1  0
 28 14  1  0
 13  8  1  0
 28 23  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
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 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END


  Mrv1652309102123442D          

 28 31  0  0  0  0            999 V2000
   -5.3972    4.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    4.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943    3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493    3.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1068    2.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548    1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011    2.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    2.1582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9273    2.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4122    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2629    1.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0833    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5683    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3888    2.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7243    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2394    0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4189    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9340    0.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2695   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0900   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5749   -0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244595

> <DATABASE_NAME>
hmdb

> <SMILES>
FCCCCCN1C=C(C(=O)OC2=CC=CC3=C2N=CC=C3)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H21FN2O2/c24-13-4-1-5-15-26-16-19(18-10-2-3-11-20(18)26)23(27)28-21-12-6-8-17-9-7-14-25-22(17)21/h2-3,6-12,14,16H,1,4-5,13,15H2

> <INCHI_KEY>
MBOCMBFDYVSGLJ-UHFFFAOYSA-N

> <FORMULA>
C23H21FN2O2

> <MOLECULAR_WEIGHT>
376.431

> <EXACT_MASS>
376.158706087

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.88137894274047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
quinolin-8-yl 1-(5-fluoropentyl)-1H-indole-3-carboxylate

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.337654779666666

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6073455261489453

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
106.4766

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinolin-8-yl 1-(5-fluoropentyl)indole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244595
     RDKit          3D
1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester
 49 52  0  0  0  0  0  0  0  0999 V2000
    1.6718    0.8730    1.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -0.1092    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -0.7362    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -0.2811    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -0.7951    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   -0.3636    2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503    0.5926    1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.0972    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5631    2.0672   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522    2.5320   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    2.0830   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    1.1517   -0.9197 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    0.6629    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -0.5513    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -0.0188    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -0.6981    0.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -0.4737    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    0.4851   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082    0.7894   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    1.4216    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926    1.7042    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    2.5635   -0.6539 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.6775   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858   -2.6714   -1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -3.5595   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -3.4737   -1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.5002   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -1.6203   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -1.5421    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827   -0.7613    3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192    0.9717    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164    2.3844    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797    3.2823   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    2.4912   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.8295    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -0.0069    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -1.4399    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683    0.1385   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139    1.4590   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882    1.4819   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027   -0.1172   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962    0.6669    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767    2.3565    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7410    0.7730    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4878    2.1524    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -2.7018   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -4.3374   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -4.1615   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -2.4130   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13  4  1  0
 28 14  1  0
 13  8  1  0
 28 23  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.075   8.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.568   8.169   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.093   6.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.123   5.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.629   5.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.105   7.345   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.399   4.547   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.369   3.402   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -8.962   4.029   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -7.628   3.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.295   4.029   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.961   3.259   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.627   4.029   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.294   3.259   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      -0.960   4.029   0.000  0.00  0.00           F+0
HETATM   16  C   UNK     0     -12.931   4.386   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -13.836   5.632   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.557   2.979   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -15.089   2.818   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.994   4.064   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.526   3.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -18.152   2.496   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.247   1.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.715   1.411   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0     -14.810   0.165   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0     -15.436  -1.242   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.968  -1.403   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.873  -0.157   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    7   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0244595
HETATM    1  O1  UNL     1       1.672   0.873   1.675  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.529  -0.109   0.901  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.688  -0.736   0.483  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.953  -0.281   0.915  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.510  -0.795   2.068  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.746  -0.364   2.508  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.450   0.593   1.802  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.879   1.097   0.649  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.563   2.067  -0.092  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.952   2.532  -1.224  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.718   2.083  -1.639  1.00  0.00           C  
HETATM   12  N1  UNL     1       4.069   1.152  -0.920  1.00  0.00           N  
HETATM   13  C10 UNL     1       4.648   0.663   0.217  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.205  -0.551   0.475  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.020  -0.019   0.815  1.00  0.00           C  
HETATM   16  N2  UNL     1      -2.004  -0.698   0.225  1.00  0.00           N  
HETATM   17  C13 UNL     1      -3.453  -0.474   0.311  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.840   0.485  -0.801  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.308   0.789  -0.816  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.694   1.422   0.505  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.193   1.704   0.413  1.00  0.00           C  
HETATM   22  F1  UNL     1      -7.371   2.563  -0.654  1.00  0.00           F  
HETATM   23  C18 UNL     1      -1.440  -1.677  -0.504  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.986  -2.671  -1.312  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.145  -3.559  -1.953  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.223  -3.474  -1.802  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.791  -2.500  -1.008  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.085  -1.620  -0.376  1.00  0.00           C  
HETATM   29  H1  UNL     1       3.948  -1.542   2.611  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.183  -0.761   3.405  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.419   0.972   2.092  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.516   2.384   0.268  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.480   3.282  -1.799  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.272   2.491  -2.558  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.176   0.829   1.467  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.682  -0.007   1.287  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.967  -1.440   0.219  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.468   0.139  -1.783  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.314   1.459  -0.614  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.488   1.482  -1.664  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.903  -0.117  -1.029  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.596   0.667   1.307  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.177   2.357   0.700  1.00  0.00           H  
HETATM   44  H16 UNL     1      -7.741   0.773   0.181  1.00  0.00           H  
HETATM   45  H17 UNL     1      -7.488   2.152   1.381  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.053  -2.702  -1.401  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.572  -4.337  -2.586  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.887  -4.161  -2.298  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.863  -2.413  -0.875  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4
CONECT    4    5    5   13
CONECT    5    6   29
CONECT    6    7    7   30
CONECT    7    8   31
CONECT    8    9    9   13
CONECT    9   10   32
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   13
CONECT   14   15   15   28
CONECT   15   16   35
CONECT   16   17   23
CONECT   17   18   36   37
CONECT   18   19   38   39
CONECT   19   20   40   41
CONECT   20   21   42   43
CONECT   21   22   44   45
CONECT   23   24   24   28
CONECT   24   25   46
CONECT   25   26   26   47
CONECT   26   27   48
CONECT   27   28   28   49
END

HMDB0244595
     RDKit          3D
1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester
 49 52  0  0  0  0  0  0  0  0999 V2000
    1.6718    0.8730    1.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -0.1092    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -0.7362    0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -0.2811    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -0.7951    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457   -0.3636    2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503    0.5926    1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.0972    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5631    2.0672   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522    2.5320   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    2.0830   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    1.1517   -0.9197 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    0.6629    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -0.5513    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -0.0188    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -0.6981    0.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -0.4737    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    0.4851   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082    0.7894   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6940    1.4216    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926    1.7042    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    2.5635   -0.6539 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.6775   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9858   -2.6714   -1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -3.5595   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -3.4737   -1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.5002   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -1.6203   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -1.5421    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827   -0.7613    3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192    0.9717    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5164    2.3844    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797    3.2823   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    2.4912   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    0.8295    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823   -0.0069    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -1.4399    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683    0.1385   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139    1.4590   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882    1.4819   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027   -0.1172   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962    0.6669    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767    2.3565    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7410    0.7730    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4878    2.1524    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -2.7018   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -4.3374   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -4.1615   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -2.4130   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13  4  1  0
 28 14  1  0
 13  8  1  0
 28 23  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(5-Fluoropentyl)-1H-indole-3-carboxylate 8-quinolinyl ester	Generator
1-Pentyfluoro-1H-indole-3-carboxylic acid 8-quinolinyl ester	HMDB
5-Fluoro-PB-22	HMDB
5F-PB-22	HMDB
5F-PB-22 Compound	HMDB

Chemical Formula

C₂₃H₂₁FN₂O₂

Average Molecular Weight

376.431

Monoisotopic Molecular Weight

376.158706087

IUPAC Name

quinolin-8-yl 1-(5-fluoropentyl)-1H-indole-3-carboxylate

Traditional Name

quinolin-8-yl 1-(5-fluoropentyl)indole-3-carboxylate

CAS Registry Number

Not Available

SMILES

FCCCCCN1C=C(C(=O)OC2=CC=CC3=C2N=CC=C3)C2=CC=CC=C12

InChI Identifier

InChI=1S/C23H21FN2O2/c24-13-4-1-5-15-26-16-19(18-10-2-3-11-20(18)26)23(27)28-21-12-6-8-17-9-7-14-25-22(17)21/h2-3,6-12,14,16H,1,4-5,13,15H2

InChI Key

MBOCMBFDYVSGLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Phenol ester
N-alkylindole
Quinoline
Indole
Pyrrole-3-carboxylic acid or derivatives
Benzenoid
Substituted pyrrole
Pyridine
Vinylogous amide
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Alkyl fluoride
Alkyl halide
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	5.26	ALOGPS
logP	5.34	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.48 m³·mol⁻¹	ChemAxon
Polarizability	40.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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-2H]-	225.316	30932474
DeepCCS	[M+Na]+	200.915	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.7	32859911
AllCCS	[M+NH4]+	191.7	32859911
AllCCS	[M+Na]+	192.4	32859911
AllCCS	[M-H]-	190.8	32859911
AllCCS	[M+Na-2H]-	190.4	32859911
AllCCS	[M+HCOO]-	190.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester	FCCCCCN1C=C(C(=O)OC2=CC=CC3=C2N=CC=C3)C2=CC=CC=C12	4409.8	Standard polar	33892256
1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester	FCCCCCN1C=C(C(=O)OC2=CC=CC3=C2N=CC=C3)C2=CC=CC=C12	2986.2	Standard non polar	33892256
1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester	FCCCCCN1C=C(C(=O)OC2=CC=CC3=C2N=CC=C3)C2=CC=CC=C12	3382.9	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 - 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lv-1922000000-049b50cd0cc58561615c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester 10V, Positive-QTOF	splash10-004i-0119000000-1906ec95aea7728631b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester 20V, Positive-QTOF	splash10-004i-0329000000-2fac78c9c5a14fe54485	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester 40V, Positive-QTOF	splash10-054n-0921000000-c25b8c50ffdc68527759	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester 10V, Negative-QTOF	splash10-004i-0009000000-6bb9c9bcc77669d11f06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester 20V, Negative-QTOF	splash10-002r-0389000000-6621adc2f5bfaf860047	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester 40V, Negative-QTOF	splash10-00ku-0950000000-d5a4e71fdb48900c010a	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

29341631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72710774

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 1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester (HMDB0244595)

MOL for HMDB0244595 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

3D MOL for HMDB0244595 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

3D SDF for HMDB0244595 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

3D-SDF for HMDB0244595 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

PDB for HMDB0244595 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

3D PDB for HMDB0244595 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

SMILES for HMDB0244595 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

INCHI for HMDB0244595 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

Structure for HMDB0244595 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

3D Structure for HMDB0244595 (1-(5-Fluoropentyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra