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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:39:54 UTC

Update Date

2021-09-26 22:54:10 UTC

HMDB ID

HMDB0245605

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone

Description

(4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone, also known as JWH-081, 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 (4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-methoxynaphthalen-1-yl)(1-pentyl-1h-indol-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-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-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

  Mrv1652306031609522D          

 28 31  0  0  0  0            999 V2000
   -0.5921   -1.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    4.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    5.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    5.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    3.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    3.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    4.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    4.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    2.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    4.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    4.9025    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
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 22 19  1  0  0  0  0
 23 13  2  0  0  0  0
 23 19  1  0  0  0  0
 24 15  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28  2  1  0  0  0  0
 28 24  1  0  0  0  0
M  END

HMDB0245605
     RDKit          3D
(4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone
 53 56  0  0  0  0  0  0  0  0999 V2000
    6.3763   -1.2129    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246   -0.5793   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    0.6502   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    1.4491   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    0.9198   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.5968   -0.9885 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    1.4789   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666    0.8387    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465    1.4335    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    2.4500    1.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    1.0107    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    0.5787    2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    0.1420    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    0.1176    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195   -0.3247    1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822   -0.7492    2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033    0.5369   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    0.5131   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    0.9298   -2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    1.3715   -2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    1.3839   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    0.9775   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -0.4952    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -1.5696    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -2.8105    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -2.9640   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -1.8757   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -0.5975   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367   -0.7325    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -1.0476    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -2.3067    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308   -0.3061   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866   -1.2976   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    0.4369    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    1.3215    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    1.7264   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    2.4425   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    0.0189   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    1.6940   -2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    2.5279   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390    0.6045    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050   -0.1927    3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3185   -1.6424    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554   -0.9839    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7667    0.0216    3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898    0.1625   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    0.9134   -3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.7135   -3.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    1.7315   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.4104    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -3.6816    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -3.9524   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.9615   -1.3160 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
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  6  1  0
 22 11  1  0
 28 23  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
M  END

  Mrv1652306031609522D          

 28 31  0  0  0  0            999 V2000
   -0.5921   -1.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    4.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    5.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    5.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    3.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    3.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    4.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    4.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    2.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    4.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    4.9025    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
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 22 19  1  0  0  0  0
 23 13  2  0  0  0  0
 23 19  1  0  0  0  0
 24 15  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28  2  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245605

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3

> <INCHI_KEY>
UBMPKJKGUQDHRM-UHFFFAOYSA-N

> <FORMULA>
C25H25NO2

> <MOLECULAR_WEIGHT>
371.48

> <EXACT_MASS>
371.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.36852363170221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
6.3553100826666675

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.862130288022719

> <JCHEM_POLAR_SURFACE_AREA>
31.23

> <JCHEM_REFRACTIVITY>
114.00469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245605
     RDKit          3D
(4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone
 53 56  0  0  0  0  0  0  0  0999 V2000
    6.3763   -1.2129    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246   -0.5793   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    0.6502   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    1.4491   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    0.9198   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.5968   -0.9885 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    1.4789   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666    0.8387    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465    1.4335    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    2.4500    1.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    1.0107    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    0.5787    2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    0.1420    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    0.1176    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195   -0.3247    1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822   -0.7492    2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033    0.5369   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    0.5131   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    0.9298   -2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    1.3715   -2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    1.3839   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    0.9775   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -0.4952    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -1.5696    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -2.8105    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -2.9640   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -1.8757   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -0.5975   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367   -0.7325    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -1.0476    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -2.3067    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308   -0.3061   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866   -1.2976   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    0.4369    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    1.3215    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    1.7264   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    2.4425   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    0.0189   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    1.6940   -2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    2.5279   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390    0.6045    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050   -0.1927    3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3185   -1.6424    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554   -0.9839    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7667    0.0216    3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898    0.1625   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    0.9134   -3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.7135   -3.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    1.7315   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.4104    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -3.6816    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -3.9524   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.9615   -1.3160 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
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  6  1  0
 22 11  1  0
 28 23  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  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      -1.105  -2.769   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.270   8.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.629  -1.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.660  -0.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.306   4.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.812   4.757   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.184   1.305   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.275   5.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.288   6.222   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.197   9.655   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.703   9.976   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.214   2.449   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.644   5.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.751   7.046   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.258   7.366   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.721   8.191   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.738   6.406   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.733   8.831   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.214   7.871   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.738   3.914   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -1.184   9.015   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.240   9.151   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   28                                                            
CONECT    3    1    4                                                       
CONECT    4    3    9                                                       
CONECT    5    6   10                                                       
CONECT    6    5   12                                                       
CONECT    7    8   11                                                       
CONECT    8    7   13                                                       
CONECT    9    4   16                                                       
CONECT   10    5   18                                                       
CONECT   11    7   19                                                       
CONECT   12    6   20                                                       
CONECT   13    8   23                                                       
CONECT   14   15   21                                                       
CONECT   15   14   24                                                       
CONECT   16    9   26                                                       
CONECT   17   22   26                                                       
CONECT   18   10   20   21                                                  
CONECT   19   11   22   23                                                  
CONECT   20   12   18   24                                                  
CONECT   21   14   18   25                                                  
CONECT   22   17   19   25                                                  
CONECT   23   13   19   26                                                  
CONECT   24   15   20   28                                                  
CONECT   25   21   22   27                                                  
CONECT   26   16   17   23                                                  
CONECT   27   25                                                            
CONECT   28    2   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0245605
HETATM    1  C1  UNL     1       6.376  -1.213   0.633  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.725  -0.579  -0.606  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.030   0.650  -0.141  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.299   1.449  -1.128  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.118   0.920  -1.824  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.977   0.597  -0.989  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.073   1.479  -0.505  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.167   0.839   0.287  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.947   1.434   1.006  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.697   2.450   1.755  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.318   1.011   0.985  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.936   0.579   2.167  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.237   0.142   2.199  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.982   0.118   1.050  1.00  0.00           C  
HETATM   15  O2  UNL     1      -6.320  -0.325   1.044  1.00  0.00           O  
HETATM   16  C13 UNL     1      -6.882  -0.749   2.270  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.403   0.537  -0.131  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.165   0.513  -1.280  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.624   0.930  -2.474  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.320   1.372  -2.522  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.578   1.384  -1.350  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.083   0.978  -0.151  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.528  -0.495   0.289  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.074  -1.570   0.931  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.508  -2.811   0.735  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.618  -2.964  -0.051  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.192  -1.876  -0.673  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.647  -0.597  -0.509  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.337  -0.733   0.867  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.725  -1.048   1.536  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.466  -2.307   0.516  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.631  -0.306  -1.252  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.187  -1.298  -1.192  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.429   0.437   0.796  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.854   1.321   0.268  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.055   1.726  -1.936  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.054   2.442  -0.671  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.320   0.019  -2.435  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.767   1.694  -2.542  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.104   2.528  -0.738  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.339   0.604   3.059  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.705  -0.193   3.133  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.319  -1.642   2.640  1.00  0.00           H  
HETATM   44  H16 UNL     1      -7.955  -0.984   2.103  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.767   0.022   3.050  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.190   0.162  -1.225  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.221   0.913  -3.387  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.849   1.713  -3.455  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.566   1.732  -1.368  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.935  -1.410   1.532  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.100  -3.682   1.197  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.071  -3.952  -0.199  1.00  0.00           H  
HETATM   53  H25 UNL     1       3.053  -1.962  -1.316  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   28
CONECT    7    8    8   40
CONECT    8    9   23
CONECT    9   10   10   11
CONECT   11   12   12   22
CONECT   12   13   41
CONECT   13   14   14   42
CONECT   14   15   17
CONECT   15   16
CONECT   16   43   44   45
CONECT   17   18   18   22
CONECT   18   19   46
CONECT   19   20   20   47
CONECT   20   21   48
CONECT   21   22   22   49
CONECT   23   24   24   28
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   26   27   52
CONECT   27   28   28   53
END

HMDB0245605
     RDKit          3D
(4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone
 53 56  0  0  0  0  0  0  0  0999 V2000
    6.3763   -1.2129    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246   -0.5793   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    0.6502   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    1.4491   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    0.9198   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.5968   -0.9885 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    1.4789   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666    0.8387    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465    1.4335    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    2.4500    1.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    1.0107    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    0.5787    2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375    0.1420    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    0.1176    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195   -0.3247    1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822   -0.7492    2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4033    0.5369   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    0.5131   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236    0.9298   -2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    1.3715   -2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    1.3839   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    0.9775   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -0.4952    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -1.5696    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -2.8105    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -2.9640   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -1.8757   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -0.5975   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367   -0.7325    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -1.0476    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -2.3067    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308   -0.3061   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866   -1.2976   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    0.4369    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    1.3215    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    1.7264   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    2.4425   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199    0.0189   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    1.6940   -2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    2.5279   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390    0.6045    3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050   -0.1927    3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3185   -1.6424    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554   -0.9839    2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7667    0.0216    3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898    0.1625   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    0.9134   -3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    1.7135   -3.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    1.7315   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.4104    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -3.6816    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -3.9524   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.9615   -1.3160 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
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  6  1  0
 22 11  1  0
 28 23  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 12 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
JWH-081	HMDB
(4-Methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone	HMDB

Chemical Formula

C₂₅H₂₅NO₂

Average Molecular Weight

371.48

Monoisotopic Molecular Weight

371.188529049

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3

InChI Key

UBMPKJKGUQDHRM-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
Anisole
Aryl ketone
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Vinylogous amide
Pyrrole
Ketone
Azacycle
Ether
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen 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	6.14	ALOGPS
logP	6.36	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-4.9	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	7	ChemAxon
Refractivity	114 m³·mol⁻¹	ChemAxon
Polarizability	43.37 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]-	224.918	30932474
DeepCCS	[M+Na]+	201.068	30932474
AllCCS	[M+H]+	193.7	32859911
AllCCS	[M+H-H2O]+	190.8	32859911
AllCCS	[M+NH4]+	196.3	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	197.1	32859911
AllCCS	[M+Na-2H]-	197.0	32859911
AllCCS	[M+HCOO]-	197.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone	CCCCCN1C=C(C(=O)C2=CC=C(OC)C3=CC=CC=C23)C2=CC=CC=C12	4586.8	Standard polar	33892256
(4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone	CCCCCN1C=C(C(=O)C2=CC=C(OC)C3=CC=CC=C23)C2=CC=CC=C12	3191.5	Standard non polar	33892256
(4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone	CCCCCN1C=C(C(=O)C2=CC=C(OC)C3=CC=CC=C23)C2=CC=CC=C12	3506.8	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-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0553-7419000000-4bc81d3bff2cd5ecf4a6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-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-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 10V, Positive-QTOF	splash10-00di-0109000000-c65dd82ffbd03ba20c36	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 20V, Positive-QTOF	splash10-00dr-4925000000-79cb9623b878fa78e889	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 40V, Positive-QTOF	splash10-052f-6900000000-d968b73e90e75feba83e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 10V, Negative-QTOF	splash10-00di-0009000000-c02f0993e72da3bad3d4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 20V, Negative-QTOF	splash10-0fk9-0209000000-db152ba9dcef8dc696b9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 40V, Negative-QTOF	splash10-0l0f-2933000000-6b3b429fb4469b88d81c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 10V, Positive-QTOF	splash10-00di-0009000000-b5279e41789226fcb88c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 20V, Positive-QTOF	splash10-00dr-0719000000-60b0d2e4fc3f96569aa9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 40V, Positive-QTOF	splash10-0a4i-1900000000-e4d7682ecf323b81de98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 10V, Negative-QTOF	splash10-00di-0009000000-6dfcbd3636cbd54ed13d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 20V, Negative-QTOF	splash10-0uk9-0009000000-27134002dd42716721aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone 40V, Negative-QTOF	splash10-00dl-0694000000-533c7f126ce1d4b9ebe7	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

8722599

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10547208

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-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone (HMDB0245605)

MOL for HMDB0245605 ((4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone)

3D MOL for HMDB0245605 ((4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone)

3D SDF for HMDB0245605 ((4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone)

3D-SDF for HMDB0245605 ((4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone)

PDB for HMDB0245605 ((4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone)

3D PDB for HMDB0245605 ((4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone)

SMILES for HMDB0245605 ((4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone)

INCHI for HMDB0245605 ((4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone)

Structure for HMDB0245605 ((4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone)

3D Structure for HMDB0245605 ((4-Methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra