Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:32:11 UTC

Update Date

2021-09-26 22:57:16 UTC

HMDB ID

HMDB0247531

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone

Description

2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone, also known as JWH 250 or 1-(1- pentyl-1H-indol-3-yl)-2-(2-methoxyphenyl)ethanone, belongs to the class of organic compounds known as phenylacetylindoles. Phenylacetylindoles are compounds containing an indole moiety attached to phenylacetate derivative. Based on a literature review very few articles have been published on 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 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


  Mrv1652306031609522D          

 25 27  0  0  0  0            999 V2000
    2.4820    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8148    2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6420    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1269    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8215    0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7913    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805    0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161    0.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353    2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  2  0  0  0  0
 22 17  1  0  0  0  0
 23 14  1  0  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25  2  1  0  0  0  0
 25 22  1  0  0  0  0
M  END

HMDB0247531
     RDKit          3D
2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone
 50 52  0  0  0  0  0  0  0  0999 V2000
    6.4002    0.7860   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -0.3818    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -1.4258    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -0.9917   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -0.4225    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -0.0396    0.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.7647    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.0292   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -0.4796   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -1.7014   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    0.2695   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -0.5498   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -1.0827   -2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955   -1.8405   -2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -2.0551   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131   -1.5270    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413   -0.7711    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -0.2617    1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -0.4509    2.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    1.2184   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    2.3589   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    3.4696   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    3.4535   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    2.2914   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    1.1742   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    0.6157   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978    1.0333   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    1.7217    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547   -0.8836    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -0.0702    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -2.2836    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -1.8239   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -1.8874   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -0.2725   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -1.1113    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    0.4727    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063   -1.7983    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    1.1600   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    0.5671   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -0.9488   -3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1631   -2.2602   -3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033   -2.6507   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5211   -1.6765    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -1.5191    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006   -0.0204    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    0.0428    3.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    2.4088   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    4.3543   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    4.3260   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    2.2578   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  6  1  0
 17 12  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
M  END


  Mrv1652306031609522D          

 25 27  0  0  0  0            999 V2000
    2.4820    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8148    2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6420    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1269    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8215    0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7913    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805    0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161    0.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353    2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  2  0  0  0  0
 22 17  1  0  0  0  0
 23 14  1  0  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25  2  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247531

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCN1C=C(C(=O)CC2=CC=CC=C2OC)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO2/c1-3-4-9-14-23-16-19(18-11-6-7-12-20(18)23)21(24)15-17-10-5-8-13-22(17)25-2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3

> <INCHI_KEY>
FFLSJIQJQKDDCM-UHFFFAOYSA-N

> <FORMULA>
C22H25NO2

> <MOLECULAR_WEIGHT>
335.447

> <EXACT_MASS>
335.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.0199489117179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
5.298467627000001

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.449309550078961

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835274421401983

> <JCHEM_POLAR_SURFACE_AREA>
31.23

> <JCHEM_REFRACTIVITY>
102.10369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247531
     RDKit          3D
2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone
 50 52  0  0  0  0  0  0  0  0999 V2000
    6.4002    0.7860   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -0.3818    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -1.4258    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -0.9917   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -0.4225    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -0.0396    0.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.7647    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.0292   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -0.4796   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -1.7014   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    0.2695   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -0.5498   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -1.0827   -2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955   -1.8405   -2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -2.0551   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131   -1.5270    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413   -0.7711    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -0.2617    1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -0.4509    2.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    1.2184   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    2.3589   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    3.4696   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    3.4535   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    2.2914   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    1.1742   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    0.6157   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978    1.0333   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    1.7217    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547   -0.8836    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -0.0702    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -2.2836    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -1.8239   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -1.8874   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -0.2725   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -1.1113    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    0.4727    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063   -1.7983    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    1.1600   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    0.5671   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -0.9488   -3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1631   -2.2602   -3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033   -2.6507   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5211   -1.6765    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -1.5191    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006   -0.0204    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    0.0428    3.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    2.4088   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    4.3543   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    4.3260   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    2.2578   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  6  1  0
 17 12  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       4.633   0.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.454   5.491   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.967   1.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.300   0.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.865   1.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.414   5.696   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.908   5.376   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.770   2.356   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.634   1.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.333   1.271   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.445   4.552   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.432   3.911   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.144   3.762   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.968   0.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.175   2.838   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.708   0.609   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.707   2.677   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.969   3.087   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.739   1.754   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.462   2.767   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.270   1.593   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.612   3.923   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      11.301   1.235   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      15.897   0.186   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.986   5.330   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   25                                                            
CONECT    3    1    4                                                       
CONECT    4    3    9                                                       
CONECT    5    8   10                                                       
CONECT    6    7   11                                                       
CONECT    7    6   12                                                       
CONECT    8    5   13                                                       
CONECT    9    4   14                                                       
CONECT   10    5   17                                                       
CONECT   11    6   18                                                       
CONECT   12    7   20                                                       
CONECT   13    8   22                                                       
CONECT   14    9   23                                                       
CONECT   15   17   21                                                       
CONECT   16   19   23                                                       
CONECT   17   10   15   22                                                  
CONECT   18   11   19   20                                                  
CONECT   19   16   18   21                                                  
CONECT   20   12   18   23                                                  
CONECT   21   15   19   24                                                  
CONECT   22   13   17   25                                                  
CONECT   23   14   16   20                                                  
CONECT   24   21                                                            
CONECT   25    2   22                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0247531
HETATM    1  C1  UNL     1       6.400   0.786  -0.221  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.147  -0.382   0.694  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.246  -1.426   0.132  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.885  -0.992  -0.234  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.066  -0.422   0.884  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.753  -0.040   0.398  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.638  -0.765   0.352  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.420  -0.029  -0.187  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.775  -0.480  -0.385  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.011  -1.701  -0.040  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.905   0.270  -0.925  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.152  -0.550  -0.965  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.628  -1.083  -2.132  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.795  -1.841  -2.149  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.478  -2.055  -0.977  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.013  -1.527   0.206  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.841  -0.771   0.198  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.414  -0.262   1.408  1.00  0.00           O  
HETATM   19  C16 UNL     1      -5.072  -0.451   2.623  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.098   1.218  -0.484  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.447   2.359  -1.028  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.359   3.470  -1.202  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.688   3.454  -0.840  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.225   2.291  -0.290  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.440   1.174  -0.109  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.063   0.616  -1.266  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.498   1.033  -0.307  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.954   1.722   0.213  1.00  0.00           H  
HETATM   29  H4  UNL     1       7.155  -0.884   0.825  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.868  -0.070   1.731  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.251  -2.284   0.847  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.759  -1.824  -0.792  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.347  -1.887  -0.639  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.915  -0.272  -1.077  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.914  -1.111   1.723  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.605   0.473   1.307  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.506  -1.798   0.677  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.103   1.160  -0.292  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.707   0.567  -1.973  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.136  -0.949  -3.088  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.163  -2.260  -3.096  1.00  0.00           H  
HETATM   42  H17 UNL     1      -7.403  -2.651  -0.965  1.00  0.00           H  
HETATM   43  H18 UNL     1      -6.521  -1.676   1.133  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.198  -1.519   2.893  1.00  0.00           H  
HETATM   45  H20 UNL     1      -6.101  -0.020   2.631  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.459   0.043   3.426  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.504   2.409  -1.331  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.093   4.354  -1.633  1.00  0.00           H  
HETATM   49  H24 UNL     1       2.299   4.326  -0.982  1.00  0.00           H  
HETATM   50  H25 UNL     1       3.258   2.258  -0.002  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   25
CONECT    7    8    8   37
CONECT    8    9   20
CONECT    9   10   10   11
CONECT   11   12   38   39
CONECT   12   13   13   17
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   18
CONECT   18   19
CONECT   19   44   45   46
CONECT   20   21   21   25
CONECT   21   22   47
CONECT   22   23   23   48
CONECT   23   24   49
CONECT   24   25   25   50
END

HMDB0247531
     RDKit          3D
2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone
 50 52  0  0  0  0  0  0  0  0999 V2000
    6.4002    0.7860   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -0.3818    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -1.4258    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -0.9917   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -0.4225    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -0.0396    0.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.7647    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.0292   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -0.4796   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -1.7014   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    0.2695   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -0.5498   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -1.0827   -2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955   -1.8405   -2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -2.0551   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131   -1.5270    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413   -0.7711    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -0.2617    1.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -0.4509    2.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    1.2184   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    2.3589   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    3.4696   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    3.4535   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    2.2914   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    1.1742   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    0.6157   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978    1.0333   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    1.7217    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547   -0.8836    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -0.0702    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -2.2836    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -1.8239   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -1.8874   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -0.2725   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -1.1113    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    0.4727    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063   -1.7983    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    1.1600   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073    0.5671   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -0.9488   -3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1631   -2.2602   -3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033   -2.6507   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5211   -1.6765    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -1.5191    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006   -0.0204    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    0.0428    3.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    2.4088   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    4.3543   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989    4.3260   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    2.2578   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  6  1  0
 17 12  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
JWH 250	HMDB
JWH-250	HMDB
1-(1- Pentyl-1H-indol-3-yl)-2-(2-methoxyphenyl)ethanone	HMDB

Chemical Formula

C₂₂H₂₅NO₂

Average Molecular Weight

335.447

Monoisotopic Molecular Weight

335.188529049

IUPAC Name

2-(2-methoxyphenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one

Traditional Name

2-(2-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone

CAS Registry Number

Not Available

SMILES

CCCCCN1C=C(C(=O)CC2=CC=CC=C2OC)C2=CC=CC=C12

InChI Identifier

InChI=1S/C22H25NO2/c1-3-4-9-14-23-16-19(18-11-6-7-12-20(18)23)21(24)15-17-10-5-8-13-22(17)25-2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3

InChI Key

FFLSJIQJQKDDCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetylindoles. Phenylacetylindoles are compounds containing an indole moiety attached to phenylacetate derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Phenylacetylindoles

Direct Parent

Phenylacetylindoles

Alternative Parents

Substituents

Phenylacetylindole
N-alkylindole
Indole
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Vinylogous amide
Ketone
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen 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)

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	5.14	ALOGPS
logP	5.3	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	31.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	102.1 m³·mol⁻¹	ChemAxon
Polarizability	39.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	213.624	30932474
DeepCCS	[M+Na]+	189.189	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	180.8	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	189.0	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	189.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone	CCCCCN1C=C(C(=O)CC2=CC=CC=C2OC)C2=CC=CC=C12	4052.6	Standard polar	33892256
2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone	CCCCCN1C=C(C(=O)CC2=CC=CC=C2OC)C2=CC=CC=C12	2749.3	Standard non polar	33892256
2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone	CCCCCN1C=C(C(=O)CC2=CC=CC=C2OC)C2=CC=CC=C12	3015.4	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 - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4921000000-be85dcd877b4411f68ff	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 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 - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 10V, Positive-QTOF	splash10-000i-1129000000-000cda0574d0d644c2f5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 20V, Positive-QTOF	splash10-0229-4792000000-9be1b680a3a50400ac04	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 40V, Positive-QTOF	splash10-006x-9700000000-f9d04f89b329dccb5aa1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 10V, Negative-QTOF	splash10-001i-0019000000-6890f08d0dedbb134b01	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 20V, Negative-QTOF	splash10-0a7r-0966000000-20bf9d7c849a88d281eb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 40V, Negative-QTOF	splash10-05mk-3790000000-a1634482ba73bc0f2615	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 10V, Positive-QTOF	splash10-000i-0009000000-8663109ea8a56e2c8df2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 20V, Positive-QTOF	splash10-0079-1916000000-4b48e9fa6dfe49713c30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 40V, Positive-QTOF	splash10-0006-4921000000-46e9fff3cb7e13c4f234	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 10V, Negative-QTOF	splash10-001i-0009000000-e72fb6541a6ea0b2265e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 20V, Negative-QTOF	splash10-01pk-0292000000-1a5f73145243764eb972	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone 40V, Negative-QTOF	splash10-0005-0490000000-d5e58aa6616d38f59f26	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

23256117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44397540

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 2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone (HMDB0247531)

MOL for HMDB0247531 (2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone)

3D MOL for HMDB0247531 (2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone)

3D SDF for HMDB0247531 (2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone)

3D-SDF for HMDB0247531 (2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone)

PDB for HMDB0247531 (2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone)

3D PDB for HMDB0247531 (2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone)

SMILES for HMDB0247531 (2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone)

INCHI for HMDB0247531 (2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone)

Structure for HMDB0247531 (2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone)

3D Structure for HMDB0247531 (2-(2-Methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra