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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:39:23 UTC

Update Date

2021-09-26 22:54:10 UTC

HMDB ID

HMDB0245597

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Butyl-3-(1-naphthoyl)indole

Description

1-Butyl-3-(1-naphthoyl)indole, also known as JWH-073, 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 a small amount of articles have been published on 1-Butyl-3-(1-naphthoyl)indole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-butyl-3-(1-naphthoyl)indole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Butyl-3-(1-naphthoyl)indole 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 28  0  0  0  0            999 V2000
   -0.2304    6.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    4.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    4.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485    0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    3.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    0.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
M  END

HMDB0245597
     RDKit          3D
1-Butyl-3-(1-naphthoyl)indole
 46 49  0  0  0  0  0  0  0  0999 V2000
    5.1286    1.9582   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    0.8697   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    1.4484    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.4473    1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -0.2366    0.8683 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    0.2116    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -0.6554   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -0.6357   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -1.5545   -1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    0.4759   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942    1.7719   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    2.8219   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    2.5697   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045    1.2869    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965    0.9918    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613   -0.2951    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272   -1.3594    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -1.0982   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    0.1927   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -1.6576   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -2.7932   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -3.6266   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305   -3.3539   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -2.2158    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -1.3775    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    2.6327   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884    1.4416   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    2.5353    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    0.4182   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    0.1126    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    2.0054    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    2.2150    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    1.0118    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -0.2773    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.1114    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.9426   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    3.8498   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220    3.4060    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4653    1.8295    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2815   -0.5376    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938   -2.3887    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -1.9582   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -3.0394   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -4.5242   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -4.0179   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -1.9550    0.7684 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  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  2  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  5  1  0
 19 10  1  0
 25 20  1  0
 19 14  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
  6 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END


  Mrv1652306031609522D          

 25 28  0  0  0  0            999 V2000
   -0.2304    6.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    4.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    4.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485    0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    3.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    0.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245597

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3

> <INCHI_KEY>
VCHHHSMPMLNVGS-UHFFFAOYSA-N

> <FORMULA>
C23H21NO

> <MOLECULAR_WEIGHT>
327.427

> <EXACT_MASS>
327.1623143

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65769702047672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-butyl-3-(naphthalene-1-carbonyl)-1H-indole

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
6.068412683333333

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.628052036305572

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
102.94049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butyl-3-(naphthalene-1-carbonyl)indole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245597
     RDKit          3D
1-Butyl-3-(1-naphthoyl)indole
 46 49  0  0  0  0  0  0  0  0999 V2000
    5.1286    1.9582   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    0.8697   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    1.4484    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.4473    1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -0.2366    0.8683 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    0.2116    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -0.6554   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -0.6357   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -1.5545   -1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    0.4759   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942    1.7719   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    2.8219   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    2.5697   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045    1.2869    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965    0.9918    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613   -0.2951    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272   -1.3594    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -1.0982   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    0.1927   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -1.6576   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -2.7932   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -3.6266   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305   -3.3539   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -2.2158    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -1.3775    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    2.6327   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884    1.4416   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    2.5353    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    0.4182   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    0.1126    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    2.0054    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    2.2150    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    1.0118    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -0.2773    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.1114    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.9426   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    3.8498   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220    3.4060    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4653    1.8295    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2815   -0.5376    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938   -2.3887    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -1.9582   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -3.0394   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -4.5242   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -4.0179   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -1.9550    0.7684 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  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  2  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  5  1  0
 19 10  1  0
 25 20  1  0
 19 14  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
  6 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  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      -0.430  11.739   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.461  10.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.985   9.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.949  -2.150   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.443  -1.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.593   4.505   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.593   6.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.058   3.069   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.980  -1.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.534   1.604   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.967  -0.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.259   3.735   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.552   3.389   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.259   6.815   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.015   7.986   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.444   5.275   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.504   0.459   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.997   0.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.075   4.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.522   2.244   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.539   4.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.075   6.045   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.015   2.564   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.539   6.521   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -0.985   1.420   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   15                                                       
CONECT    4    5    9                                                       
CONECT    5    4   11                                                       
CONECT    6    7   12                                                       
CONECT    7    6   14                                                       
CONECT    8   10   13                                                       
CONECT    9    4   17                                                       
CONECT   10    8   17                                                       
CONECT   11    5   18                                                       
CONECT   12    6   19                                                       
CONECT   13    8   20                                                       
CONECT   14    7   22                                                       
CONECT   15    3   24                                                       
CONECT   16   21   24                                                       
CONECT   17    9   10   18                                                  
CONECT   18   11   17   20                                                  
CONECT   19   12   21   22                                                  
CONECT   20   13   18   23                                                  
CONECT   21   16   19   23                                                  
CONECT   22   14   19   24                                                  
CONECT   23   20   21   25                                                  
CONECT   24   15   16   22                                                  
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0245597
HETATM    1  C1  UNL     1       5.129   1.958  -0.682  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.305   0.870  -0.016  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.420   1.448   1.057  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.575   0.447   1.771  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.686  -0.237   0.868  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.430   0.212   0.577  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.159  -0.655  -0.300  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.478  -0.636  -0.893  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.880  -1.555  -1.670  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.371   0.476  -0.577  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.894   1.772  -0.718  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.743   2.822  -0.461  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.047   2.570  -0.070  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.504   1.287   0.066  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.796   0.992   0.460  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.261  -0.295   0.606  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.427  -1.359   0.355  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.134  -1.098  -0.041  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.667   0.193  -0.187  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.786  -1.658  -0.538  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.774  -2.793  -1.315  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.894  -3.627  -1.343  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.031  -3.354  -0.611  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.041  -2.216   0.167  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.919  -1.378   0.197  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.513   2.633  -1.288  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.888   1.442  -1.329  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.728   2.535   0.072  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.698   0.418  -0.826  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.008   0.113   0.373  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.058   2.005   1.772  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.739   2.215   0.592  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.964   1.012   2.521  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.168  -0.277   2.373  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.002   1.111   0.995  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.851   1.943  -1.037  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.365   3.850  -0.573  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.722   3.406   0.137  1.00  0.00           H  
HETATM   39  H14 UNL     1      -6.465   1.830   0.663  1.00  0.00           H  
HETATM   40  H15 UNL     1      -7.281  -0.538   0.917  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.794  -2.389   0.468  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.504  -1.958  -0.219  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.098  -3.039  -1.901  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.877  -4.524  -1.959  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.902  -4.018  -0.638  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.909  -1.955   0.768  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   25
CONECT    6    7    7   35
CONECT    7    8   20
CONECT    8    9    9   10
CONECT   10   11   11   19
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   38
CONECT   14   15   15   19
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   20   21   21   25
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   24   45
CONECT   24   25   25   46
END

HMDB0245597
     RDKit          3D
1-Butyl-3-(1-naphthoyl)indole
 46 49  0  0  0  0  0  0  0  0999 V2000
    5.1286    1.9582   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    0.8697   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    1.4484    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.4473    1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -0.2366    0.8683 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    0.2116    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -0.6554   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -0.6357   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -1.5545   -1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    0.4759   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942    1.7719   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    2.8219   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    2.5697   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045    1.2869    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965    0.9918    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613   -0.2951    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272   -1.3594    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -1.0982   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    0.1927   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -1.6576   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -2.7932   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -3.6266   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305   -3.3539   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -2.2158    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -1.3775    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    2.6327   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884    1.4416   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    2.5353    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    0.4182   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    0.1126    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    2.0054    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    2.2150    0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    1.0118    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -0.2773    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.1114    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.9426   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    3.8498   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220    3.4060    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4653    1.8295    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2815   -0.5376    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938   -2.3887    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -1.9582   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -3.0394   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -4.5242   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -4.0179   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -1.9550    0.7684 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  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  2  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  5  1  0
 19 10  1  0
 25 20  1  0
 19 14  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
  6 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
JWH-073	HMDB
(1-Butyl-1H-indole-3-yl)-1-naphthalenyl methanone	HMDB

Chemical Formula

C₂₃H₂₁NO

Average Molecular Weight

327.427

Monoisotopic Molecular Weight

327.1623143

IUPAC Name

1-butyl-3-(naphthalene-1-carbonyl)-1H-indole

Traditional Name

1-butyl-3-(naphthalene-1-carbonyl)indole

CAS Registry Number

Not Available

SMILES

CCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12

InChI Identifier

InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3

InChI Key

VCHHHSMPMLNVGS-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)

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	5.88	ALOGPS
logP	6.07	ChemAxon
logS	-5.2	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	5	ChemAxon
Refractivity	102.94 m³·mol⁻¹	ChemAxon
Polarizability	38.66 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	212.406	30932474
DeepCCS	[M+Na]+	187.722	30932474
AllCCS	[M+H]+	181.8	32859911
AllCCS	[M+H-H2O]+	178.6	32859911
AllCCS	[M+NH4]+	184.9	32859911
AllCCS	[M+Na]+	185.7	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Butyl-3-(1-naphthoyl)indole	CCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12	4174.1	Standard polar	33892256
1-Butyl-3-(1-naphthoyl)indole	CCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12	2924.1	Standard non polar	33892256
1-Butyl-3-(1-naphthoyl)indole	CCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12	3186.9	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-Butyl-3-(1-naphthoyl)indole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-5693000000-68a3686c21c5e91a9c11	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 10V, Positive-QTOF	splash10-004i-0009000000-2f6e9a748dea22bdc0ec	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 50V, Positive-QTOF	splash10-002b-0900000000-33cc73921e12468d3997	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 20V, Positive-QTOF	splash10-004i-0309000000-05331cde7d88be3b61cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 30V, Positive-QTOF	splash10-0a4i-0910000000-fa6980397618abc9abc2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 40V, Positive-QTOF	splash10-0a4i-0900000000-47edc03a74d38c0fec55	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 30V, Positive-QTOF	splash10-0a4i-0910000000-9d028728fb8a371e4c28	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 10V, Positive-QTOF	splash10-004i-0009000000-0551b1f649bd0ea873ef	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 40V, Positive-QTOF	splash10-0a4i-0900000000-0acbf70105cea888a9e2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 20V, Positive-QTOF	splash10-004i-0309000000-ff52c828b384556782bf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 30V, Positive-QTOF	splash10-0a4i-0910000000-70fe444f07f2af93a199	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 50V, Positive-QTOF	splash10-054k-0900000000-f58ceaba6d3eb6dae810	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 40V, Positive-QTOF	splash10-0a4i-0900000000-624763bf3af115bc7d20	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 10V, Positive-QTOF	splash10-004i-0009000000-6f0147f2831c9871fd5b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 20V, Positive-QTOF	splash10-0a4i-4944000000-9c355ea350051ae8edba	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 40V, Positive-QTOF	splash10-0a4i-5900000000-a40abd015d3cc2111693	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 10V, Negative-QTOF	splash10-004i-0009000000-7372933c4f4c8128b0ca	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 20V, Negative-QTOF	splash10-00b9-0459000000-fb64b1f0b032ce36539c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 40V, Negative-QTOF	splash10-00tf-0930000000-a760cc0f3a04fbf8769f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 10V, Positive-QTOF	splash10-004i-0109000000-d3f3aa8aa395add4dded	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 20V, Positive-QTOF	splash10-0a6r-0906000000-28b22861d85ca5e4c144	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 40V, Positive-QTOF	splash10-056r-0900000000-1f8b03dd00c4874ec0f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 10V, Negative-QTOF	splash10-004i-0009000000-91745b085851b8bb8e1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 20V, Negative-QTOF	splash10-004i-0039000000-b6fa9710450856ee184c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Butyl-3-(1-naphthoyl)indole 40V, Negative-QTOF	splash10-00xr-0691000000-ca692b905eb218739e6e	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

8647081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10471670

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-Butyl-3-(1-naphthoyl)indole (HMDB0245597)

MOL for HMDB0245597 (1-Butyl-3-(1-naphthoyl)indole)

3D MOL for HMDB0245597 (1-Butyl-3-(1-naphthoyl)indole)

3D SDF for HMDB0245597 (1-Butyl-3-(1-naphthoyl)indole)

3D-SDF for HMDB0245597 (1-Butyl-3-(1-naphthoyl)indole)

PDB for HMDB0245597 (1-Butyl-3-(1-naphthoyl)indole)

3D PDB for HMDB0245597 (1-Butyl-3-(1-naphthoyl)indole)

SMILES for HMDB0245597 (1-Butyl-3-(1-naphthoyl)indole)

INCHI for HMDB0245597 (1-Butyl-3-(1-naphthoyl)indole)

Structure for HMDB0245597 (1-Butyl-3-(1-naphthoyl)indole)

3D Structure for HMDB0245597 (1-Butyl-3-(1-naphthoyl)indole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra