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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:35:46 UTC

Update Date

2021-09-26 23:07:10 UTC

HMDB ID

HMDB0253746

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone

Description

JWH-122 belongs to the class of organic compounds known as naphthoylindoles. These are polycyclic compounds containing an indole moiety that is N-linked to the carboxamide group attached to naphthalene. Based on a literature review very few articles have been published on JWH-122. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 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

  Mrv1533004241522062D          

 27 30  0  0  0  0            999 V2000
   -4.0225   -4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -4.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -5.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -5.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -4.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END

HMDB0253746
     RDKit          3D
(4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.0915    0.7166   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381    0.5624   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.3874   -2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    0.2322   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.9667   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -1.0847    0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -1.7488   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -1.6238    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -2.1991    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -3.4571    0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.5178    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -1.8681    1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.2405    1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060   -0.2195    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940    0.4759    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    0.1542   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.1807   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955    1.5806   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    0.9444   -2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -0.0837   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -0.5008   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -0.8210    1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -0.3522    2.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.4420    3.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    0.7500    3.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.2818    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.5102    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709    0.4118   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661    1.8072   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046    0.1152   -2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855   -0.3602   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046    1.4084   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.1997   -2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.5797   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.0693   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    1.1645   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -0.9628    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -1.8687   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -2.3247   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -2.6784    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -1.5471    2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2159    0.4380   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1803   -0.0339    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237    1.5253    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029    1.6569   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    2.3963   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    1.2460   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -0.5889   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.6153    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    0.8314    4.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    1.3844    3.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    0.5565    1.9681 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  8 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27  6  1  0
 21 11  1  0
 27 22  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END

  Mrv1533004241522062D          

 27 30  0  0  0  0            999 V2000
   -4.0225   -4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -4.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -5.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -5.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -4.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253746

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCN1C=C(C(=O)C2=CC=C(C)C3=CC=CC=C23)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H25NO/c1-3-4-9-16-26-17-23(21-12-7-8-13-24(21)26)25(27)22-15-14-18(2)19-10-5-6-11-20(19)22/h5-8,10-15,17H,3-4,9,16H2,1-2H3

> <INCHI_KEY>
HUKJQMKQFWYIHS-UHFFFAOYSA-N

> <FORMULA>
C25H25NO

> <MOLECULAR_WEIGHT>
355.481

> <EXACT_MASS>
355.193614429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87150084218673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-methylnaphthalene-1-carbonyl)-1-pentyl-1H-indole

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
7.0264027376666665

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.618509284699341

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
112.5827

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methylnaphthalene-1-carbonyl)-1-pentylindole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0253746
     RDKit          3D
(4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.0915    0.7166   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381    0.5624   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.3874   -2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    0.2322   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.9667   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -1.0847    0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -1.7488   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -1.6238    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -2.1991    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -3.4571    0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.5178    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -1.8681    1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.2405    1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060   -0.2195    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940    0.4759    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    0.1542   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.1807   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955    1.5806   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    0.9444   -2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -0.0837   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -0.5008   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -0.8210    1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -0.3522    2.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.4420    3.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    0.7500    3.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.2818    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.5102    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709    0.4118   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661    1.8072   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046    0.1152   -2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855   -0.3602   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046    1.4084   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.1997   -2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.5797   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.0693   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    1.1645   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -0.9628    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -1.8687   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -2.3247   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -2.6784    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -1.5471    2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2159    0.4380   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1803   -0.0339    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237    1.5253    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029    1.6569   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    2.3963   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    1.2460   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -0.5889   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.6153    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    0.8314    4.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    1.3844    3.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    0.5565    1.9681 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  8 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27  6  1  0
 21 11  1  0
 27 22  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -7.509  -7.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.977  -8.078   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.072  -6.832   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.540  -6.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.635  -5.747   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.104  -5.908   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.073  -4.764   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.173  -6.922   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.203  -8.066   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.727  -9.531   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.221  -9.851   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.810  -8.706   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.334  -7.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9    6                                                  
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   17                                                  
CONECT   27   20                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0253746
HETATM    1  C1  UNL     1       7.092   0.717  -1.706  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.738   0.562  -1.046  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.647   0.387  -2.067  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.285   0.232  -1.447  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.206  -0.967  -0.536  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.882  -1.085   0.037  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.821  -1.749  -0.429  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.261  -1.624   0.406  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.594  -2.199   0.296  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.637  -3.457   0.074  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.853  -1.518   0.414  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.757  -1.868   1.416  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.953  -1.241   1.576  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.306  -0.220   0.731  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.594   0.476   0.881  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.430   0.154  -0.278  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.824   1.181  -1.109  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.996   1.581  -2.123  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.788   0.944  -2.283  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.369  -0.084  -1.467  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.201  -0.501  -0.432  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.175  -0.821   1.465  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.462  -0.352   2.603  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.213   0.442   3.509  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.517   0.750   3.251  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.139   0.282   2.121  1.00  0.00           C  
HETATM   27  C25 UNL     1       1.483  -0.510   1.209  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.871   0.412  -0.959  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.266   1.807  -1.873  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.205   0.115  -2.615  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.785  -0.360  -0.397  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.605   1.408  -0.373  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.646   1.200  -2.791  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.863  -0.580  -2.599  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.571   0.069  -2.294  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.940   1.164  -0.947  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.955  -0.963   0.257  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.410  -1.869  -1.168  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.796  -2.325  -1.357  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.460  -2.678   2.076  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.633  -1.547   2.375  1.00  0.00           H  
HETATM   42  H15 UNL     1      -7.216   0.438  -0.037  1.00  0.00           H  
HETATM   43  H16 UNL     1      -7.180  -0.034   1.671  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.424   1.525   1.221  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.803   1.657  -0.937  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.309   2.396  -2.783  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.117   1.246  -3.080  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.447  -0.589  -1.578  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.498  -0.615   2.778  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.233   0.831   4.405  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.066   1.384   3.969  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.170   0.557   1.968  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   27
CONECT    7    8    8   39
CONECT    8    9   22
CONECT    9   10   10   11
CONECT   11   12   12   21
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   16
CONECT   15   42   43   44
CONECT   16   17   17   21
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   22   23   23   27
CONECT   23   24   49
CONECT   24   25   25   50
CONECT   25   26   51
CONECT   26   27   27   52
END

HMDB0253746
     RDKit          3D
(4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone
 52 55  0  0  0  0  0  0  0  0999 V2000
    7.0915    0.7166   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381    0.5624   -1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.3874   -2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    0.2322   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.9667   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -1.0847    0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -1.7488   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -1.6238    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -2.1991    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -3.4571    0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.5178    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -1.8681    1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.2405    1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060   -0.2195    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940    0.4759    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    0.1542   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242    1.1807   -1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955    1.5806   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    0.9444   -2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -0.0837   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -0.5008   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -0.8210    1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -0.3522    2.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.4420    3.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    0.7500    3.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.2818    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.5102    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709    0.4118   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661    1.8072   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046    0.1152   -2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855   -0.3602   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046    1.4084   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.1997   -2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.5797   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.0693   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    1.1645   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -0.9628    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -1.8687   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -2.3247   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -2.6784    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -1.5471    2.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2159    0.4380   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1803   -0.0339    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237    1.5253    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029    1.6569   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    2.3963   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    1.2460   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -0.5889   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -0.6153    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    0.8314    4.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    1.3844    3.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    0.5565    1.9681 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone	MeSH

Chemical Formula

C₂₅H₂₅NO

Average Molecular Weight

355.481

Monoisotopic Molecular Weight

355.193614429

IUPAC Name

3-(4-methylnaphthalene-1-carbonyl)-1-pentyl-1H-indole

Traditional Name

3-(4-methylnaphthalene-1-carbonyl)-1-pentylindole

CAS Registry Number

Not Available

SMILES

CCCCCN1C=C(C(=O)C2=CC=C(C)C3=CC=CC=C23)C2=CC=CC=C12

InChI Identifier

InChI=1S/C25H25NO/c1-3-4-9-16-26-17-23(21-12-7-8-13-24(21)26)25(27)22-15-14-18(2)19-10-5-6-11-20(19)22/h5-8,10-15,17H,3-4,9,16H2,1-2H3

InChI Key

HUKJQMKQFWYIHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoylindoles. These are polycyclic compounds containing an indole moiety that is N-linked to the carboxamide group attached to naphthalene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Naphthoylindoles

Direct Parent

Naphthoylindoles

Alternative Parents

Substituents

Naphthoylindole
Benzoylindole
1-naphthalenecarboxylic acid or derivatives
Indolecarboxylic acid derivative
N-alkylindole
Naphthalene
Indole
Aryl ketone
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Vinylogous amide
Ketone
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.33	ALOGPS
logP	7.03	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.58 m³·mol⁻¹	ChemAxon
Polarizability	42.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]-	223.593	30932474
DeepCCS	[M+Na]+	199.759	30932474
AllCCS	[M+H]+	190.0	32859911
AllCCS	[M+H-H2O]+	187.0	32859911
AllCCS	[M+NH4]+	192.8	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	194.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone	CCCCCN1C=C(C(=O)C2=CC=C(C)C3=CC=CC=C23)C2=CC=CC=C12	4344.5	Standard polar	33892256
(4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone	CCCCCN1C=C(C(=O)C2=CC=C(C)C3=CC=CC=C23)C2=CC=CC=C12	3138.9	Standard non polar	33892256
(4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone	CCCCCN1C=C(C(=O)C2=CC=C(C)C3=CC=CC=C23)C2=CC=CC=C12	3379.5	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 - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-066u-9766000000-f33ad553f54946ed32ff	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 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 - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 10V, Positive-QTOF	splash10-0a4i-1109000000-df3864fec89fef0f230f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 20V, Positive-QTOF	splash10-01b9-4934000000-e6a17d59e568dcf19534	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 40V, Positive-QTOF	splash10-0006-5900000000-208e0b5384ec0171d66c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 10V, Negative-QTOF	splash10-0udi-0009000000-173a33d41cec8087a346	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 20V, Negative-QTOF	splash10-0ue9-0449000000-47df2bb8e82e584f398c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 40V, Negative-QTOF	splash10-00l6-1920000000-4f7f2b99ab0d2057a921	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 10V, Positive-QTOF	splash10-0a4i-0009000000-fda263e0a20d6626b8ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 20V, Positive-QTOF	splash10-0aor-0719000000-ecb7039859483775284c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 40V, Positive-QTOF	splash10-0006-0900000000-d5b043b276e06680805a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 10V, Negative-QTOF	splash10-0udi-0009000000-c66abc8173f8c7b346b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 20V, Negative-QTOF	splash10-0f89-0098000000-668340c1cd7c69fbfa0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone 40V, Negative-QTOF	splash10-053r-0190000000-cd8e40c7b7e155e62541	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

24623066

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

JWH-122

METLIN ID

Not Available

PubChem Compound

44466638

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 (4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone (HMDB0253746)

MOL for HMDB0253746 ((4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone)

3D MOL for HMDB0253746 ((4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone)

3D SDF for HMDB0253746 ((4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone)

3D-SDF for HMDB0253746 ((4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone)

PDB for HMDB0253746 ((4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone)

3D PDB for HMDB0253746 ((4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone)

SMILES for HMDB0253746 ((4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone)

INCHI for HMDB0253746 ((4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone)

Structure for HMDB0253746 ((4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone)

3D Structure for HMDB0253746 ((4-Methyl-1-naphthyl)-(1-pentylindol-3-yl)methanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra