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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:28:45 UTC

Update Date

2021-09-26 23:17:22 UTC

HMDB ID

HMDB0259681

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-

Description

Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-, also known as 6-methoxy-3-(3',4',5'-trimethoxybenzoyl)-1H-indole, belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group. Based on a literature review very few articles have been published on Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methanone, (6-methoxy-1h-indol-3-yl)(3,4,5-trimethoxyphenyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)- 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

  Mrv1652309122100292D          

 25 27  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    3.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    3.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    5.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    6.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    5.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    6.3835    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0259681
     RDKit          3D
Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-
 44 46  0  0  0  0  0  0  0  0999 V2000
    7.3819    0.4675   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -0.7094   -1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -0.5842   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    0.6657   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    0.8624   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.2484   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.3510   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.7692    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.9308    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    0.6507    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -0.3000   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -0.4173   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -1.3595   -1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -2.3149   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    0.4500    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3307    0.3415    0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969   -0.4898    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    1.4058    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    2.2690    1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    3.2701    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    1.5097    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -1.7065   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -2.3854   -0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -1.5005   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -1.6864   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4398    0.1181   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3079    1.1196   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580    1.0770   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    1.5475   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    1.8544   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -0.9763   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -2.5161   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -2.0083   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -3.2669   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117   -1.5003    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016   -0.5622    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -0.1514    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    2.9289    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    3.7737    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    4.0511    2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    2.2582    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -2.2212    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -3.4056   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -2.6594   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  7 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25  3  1  0
 24  6  1  0
 21 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
M  END

  Mrv1652309122100292D          

 25 27  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    3.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    3.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    5.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    6.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    5.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    6.3835    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259681

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C(=CN2)C(=O)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO5/c1-22-12-5-6-13-14(10-20-15(13)9-12)18(21)11-7-16(23-2)19(25-4)17(8-11)24-3/h5-10,20H,1-4H3

> <INCHI_KEY>
UZJVBXKFBQNDTQ-UHFFFAOYSA-N

> <FORMULA>
C19H19NO5

> <MOLECULAR_WEIGHT>
341.363

> <EXACT_MASS>
341.126322716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6677599226008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1H-indole

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.900675783666666

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.279636210338559

> <JCHEM_PKA_STRONGEST_BASIC>
-4.303537038970599

> <JCHEM_POLAR_SURFACE_AREA>
69.78000000000002

> <JCHEM_REFRACTIVITY>
93.5728

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1H-indole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259681
     RDKit          3D
Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-
 44 46  0  0  0  0  0  0  0  0999 V2000
    7.3819    0.4675   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -0.7094   -1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -0.5842   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    0.6657   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    0.8624   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.2484   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.3510   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.7692    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.9308    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    0.6507    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -0.3000   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -0.4173   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -1.3595   -1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -2.3149   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    0.4500    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3307    0.3415    0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969   -0.4898    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    1.4058    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    2.2690    1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    3.2701    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    1.5097    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -1.7065   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -2.3854   -0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -1.5005   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -1.6864   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4398    0.1181   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3079    1.1196   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580    1.0770   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    1.5475   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    1.8544   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -0.9763   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -2.5161   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -2.0083   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -3.2669   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117   -1.5003    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016   -0.5622    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -0.1514    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    2.9289    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    3.7737    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    4.0511    2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    2.2582    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -2.2212    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -3.4056   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -2.6594   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  7 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25  3  1  0
 24  6  1  0
 21 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.250   5.874   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.287   6.698   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.189   8.162   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.841   9.307   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.348   8.987   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.824   7.522   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.793   6.378   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.330   7.202   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.806   5.737   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.378  10.131   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.902  11.596   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.365  10.771   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.396  11.916   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22                                                            
CONECT   24   16   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0259681
HETATM    1  C1  UNL     1       7.382   0.467  -1.416  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.614  -0.709  -1.276  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.267  -0.584  -0.970  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.711   0.666  -0.813  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.378   0.862  -0.506  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.575  -0.248  -0.353  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.213  -0.351  -0.032  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.329   0.769   0.220  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.831   1.931   0.490  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.116   0.651   0.188  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.798  -0.300  -0.528  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.192  -0.417  -0.476  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.891  -1.359  -1.181  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.377  -2.315  -2.071  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.948   0.450   0.320  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.331   0.342   0.379  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.897  -0.490   1.360  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.275   1.406   1.037  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.023   2.269   1.823  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.384   3.270   2.564  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.907   1.510   0.978  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.980  -1.706  -0.004  1.00  0.00           C  
HETATM   23  N1  UNL     1       2.120  -2.385  -0.289  1.00  0.00           N  
HETATM   24  C18 UNL     1       3.131  -1.501  -0.511  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.461  -1.686  -0.817  1.00  0.00           C  
HETATM   26  H1  UNL     1       8.440   0.118  -1.536  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.308   1.120  -0.519  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.058   1.077  -2.289  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.348   1.547  -0.933  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.966   1.854  -0.389  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.243  -0.976  -1.178  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.313  -2.516  -1.871  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.503  -2.008  -3.134  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.958  -3.267  -1.962  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.412  -1.500   1.276  1.00  0.00           H  
HETATM   36  H11 UNL     1      -7.002  -0.562   1.266  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.667  -0.151   2.401  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.962   2.929   3.520  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.655   3.774   1.896  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.135   4.051   2.822  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.343   2.258   1.540  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.071  -2.221   0.218  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.255  -3.406  -0.344  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.896  -2.659  -0.944  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   24
CONECT    7    8   22   22
CONECT    8    9    9   10
CONECT   10   11   11   21
CONECT   11   12   31
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   32   33   34
CONECT   15   16   18
CONECT   16   17
CONECT   17   35   36   37
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   38   39   40
CONECT   21   41
CONECT   22   23   42
CONECT   23   24   43
CONECT   24   25   25
CONECT   25   44
END

HMDB0259681
     RDKit          3D
Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-
 44 46  0  0  0  0  0  0  0  0999 V2000
    7.3819    0.4675   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -0.7094   -1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -0.5842   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    0.6657   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    0.8624   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.2484   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.3510   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.7692    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.9308    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    0.6507    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -0.3000   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -0.4173   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -1.3595   -1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -2.3149   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    0.4500    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3307    0.3415    0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969   -0.4898    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751    1.4058    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    2.2690    1.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    3.2701    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    1.5097    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -1.7065   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -2.3854   -0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -1.5005   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -1.6864   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4398    0.1181   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3079    1.1196   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580    1.0770   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    1.5475   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    1.8544   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -0.9763   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -2.5161   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -2.0083   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -3.2669   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117   -1.5003    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016   -0.5622    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -0.1514    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    2.9289    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    3.7737    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    4.0511    2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    2.2582    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -2.2212    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -3.4056   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -2.6594   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  7 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25  3  1  0
 24  6  1  0
 21 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Methoxy-3-(3',4',5'-trimethoxybenzoyl)-1H-indole	HMDB

Chemical Formula

C₁₉H₁₉NO₅

Average Molecular Weight

341.363

Monoisotopic Molecular Weight

341.126322716

IUPAC Name

6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1H-indole

Traditional Name

6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1H-indole

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)C(=CN2)C(=O)C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C19H19NO5/c1-22-12-5-6-13-14(10-20-15(13)9-12)18(21)11-7-16(23-2)19(25-4)17(8-11)24-3/h5-10,20H,1-4H3

InChI Key

UZJVBXKFBQNDTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Benzoylindoles

Direct Parent

Benzoylindoles

Alternative Parents

Substituents

Benzoylindole
Aryl-phenylketone
Indolecarboxylic acid derivative
Indole
Phenoxy compound
Phenol ether
Aryl ketone
Methoxybenzene
Anisole
Benzoyl
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Vinylogous amide
Pyrrole
Heteroaromatic compound
Ketone
Azacycle
Ether
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen 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	3.12	ALOGPS
logP	2.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.28	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.78 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.57 m³·mol⁻¹	ChemAxon
Polarizability	36.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.949	30932474
DeepCCS	[M-H]-	183.591	30932474
DeepCCS	[M-2H]-	217.589	30932474
DeepCCS	[M+Na]+	192.816	30932474
AllCCS	[M+H]+	181.5	32859911
AllCCS	[M+H-H2O]+	178.2	32859911
AllCCS	[M+NH4]+	184.5	32859911
AllCCS	[M+Na]+	185.4	32859911
AllCCS	[M-H]-	185.2	32859911
AllCCS	[M+Na-2H]-	184.9	32859911
AllCCS	[M+HCOO]-	184.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-	COC1=CC2=C(C=C1)C(=CN2)C(=O)C1=CC(OC)=C(OC)C(OC)=C1	4161.2	Standard polar	33892256
Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-	COC1=CC2=C(C=C1)C(=CN2)C(=O)C1=CC(OC)=C(OC)C(OC)=C1	3082.1	Standard non polar	33892256
Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-	COC1=CC2=C(C=C1)C(=CN2)C(=O)C1=CC(OC)=C(OC)C(OC)=C1	3401.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-,1TMS,isomer #1	COC1=CC=C2C(C(=O)C3=CC(OC)=C(OC)C(OC)=C3)=CN([Si](C)(C)C)C2=C1	3170.3	Semi standard non polar	33892256
Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-,1TMS,isomer #1	COC1=CC=C2C(C(=O)C3=CC(OC)=C(OC)C(OC)=C3)=CN([Si](C)(C)C)C2=C1	3077.0	Standard non polar	33892256
Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-,1TMS,isomer #1	COC1=CC=C2C(C(=O)C3=CC(OC)=C(OC)C(OC)=C3)=CN([Si](C)(C)C)C2=C1	3908.3	Standard polar	33892256
Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-,1TBDMS,isomer #1	COC1=CC=C2C(C(=O)C3=CC(OC)=C(OC)C(OC)=C3)=CN([Si](C)(C)C(C)(C)C)C2=C1	3343.3	Semi standard non polar	33892256
Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-,1TBDMS,isomer #1	COC1=CC=C2C(C(=O)C3=CC(OC)=C(OC)C(OC)=C3)=CN([Si](C)(C)C(C)(C)C)C2=C1	3243.7	Standard non polar	33892256
Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-,1TBDMS,isomer #1	COC1=CC=C2C(C(=O)C3=CC(OC)=C(OC)C(OC)=C3)=CN([Si](C)(C)C(C)(C)C)C2=C1	3919.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-0918000000-0bee5dbffbda20f3c4d7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

8535406

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10359957

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 Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)- (HMDB0259681)

MOL for HMDB0259681 (Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-)

3D MOL for HMDB0259681 (Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-)

3D SDF for HMDB0259681 (Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-)

3D-SDF for HMDB0259681 (Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-)

PDB for HMDB0259681 (Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-)

3D PDB for HMDB0259681 (Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-)

SMILES for HMDB0259681 (Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-)

INCHI for HMDB0259681 (Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-)

Structure for HMDB0259681 (Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-)

3D Structure for HMDB0259681 (Methanone, (6-methoxy-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra