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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:09:19 UTC

Update Date

2021-09-26 23:02:44 UTC

HMDB ID

HMDB0250991

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Demethylasterriquinone B1

Description

Demethylasterriquinone B1, also known as DMAQB-1, belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain. Based on a literature review a significant number of articles have been published on Demethylasterriquinone B1. This compound has been identified in human blood as reported by (PMID: 31557052 ). Demethylasterriquinone b1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Demethylasterriquinone B1 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

Demethylasterriquinone B1
  Mrv1652309232003592D          

 38 42  0  0  0  0            999 V2000
    3.3000   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236    2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    3.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    3.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8859    3.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9807    1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133    0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2434    4.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    3.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    4.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    5.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    3.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  3  4  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  2  0  0  0  0
 15 37  1  0  0  0  0
  2 38  1  0  0  0  0
 10  5  1  0  0  0  0
 13  9  1  0  0  0  0
 20 14  1  0  0  0  0
 31 23  1  0  0  0  0
 31 26  1  0  0  0  0
M  END

HMDB0250991
     RDKit          3D
Demethylasterriquinone B1
 68 72  0  0  0  0  0  0  0  0999 V2000
   -7.1147    2.1615    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296    1.8591    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8078    1.5037    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.6540    2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667    2.5758    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079    0.1321    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476   -0.6107    0.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872   -1.8280   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8841   -4.1132   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -4.1668   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -3.0333   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -1.9087   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095   -0.6808   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -0.3503   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    0.4000   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1078    1.4394   -2.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    0.1590   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    0.4141   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.8018    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7283    1.1612    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9045   -1.6365    1.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0550   -5.0530   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -3.0329   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4613   -2.1406    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7124   -2.1813    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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 22 23  1  0
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 25 26  1  0
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 31 32  2  0
 32 33  1  0
 33 34  2  0
 20 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 14  6  2  0
 37 15  1  0
 13  8  1  0
 34 21  1  0
 34 24  1  0
  1 39  1  0
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 30 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 36 68  1  0
M  END

Demethylasterriquinone B1
  Mrv1652309232003592D          

 38 42  0  0  0  0            999 V2000
    3.3000   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0105    3.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 15 37  1  0  0  0  0
  2 38  1  0  0  0  0
 10  5  1  0  0  0  0
 13  9  1  0  0  0  0
 20 14  1  0  0  0  0
 31 23  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250991

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC=CC2=C1NC=C2C1=C(O)C(=O)C(C2=C(NC3=CC=CC=C23)C(C)(C)C=C)=C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30N2O4/c1-6-32(4,5)31-23(20-11-7-8-13-22(20)34-31)25-29(37)27(35)24(28(36)30(25)38)21-16-33-26-18(15-14-17(2)3)10-9-12-19(21)26/h6-14,16,33-35,38H,1,15H2,2-5H3

> <INCHI_KEY>
XMGNJVXBPZAETK-UHFFFAOYSA-N

> <FORMULA>
C32H30N2O4

> <MOLECULAR_WEIGHT>
506.602

> <EXACT_MASS>
506.220557454

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.06819928806067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
6.8547030976666665

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.44237281331

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.416568115217358

> <JCHEM_PKA_STRONGEST_BASIC>
-5.222789141488804

> <JCHEM_POLAR_SURFACE_AREA>
106.17999999999999

> <JCHEM_REFRACTIVITY>
153.47210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250991
     RDKit          3D
Demethylasterriquinone B1
 68 72  0  0  0  0  0  0  0  0999 V2000
   -7.1147    2.1615    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296    1.8591    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8078    1.5037    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.6540    2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667    2.5758    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079    0.1321    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476   -0.6107    0.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872   -1.8280   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508   -2.9632   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841   -4.1132   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -4.1668   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -3.0333   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -1.9087   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095   -0.6808   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -0.3503   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    0.4000   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050    0.9504   -2.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    0.6876   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    1.4394   -2.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    0.1590   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    0.4141   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.8018    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    0.9174    0.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    0.6253   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    0.6082   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429    0.9036   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927   -0.2091   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7198   -0.0916    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    1.1612    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3520   -1.3089    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.2579   -2.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.0597   -3.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.0329   -2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    0.3109   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -0.6234    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -1.1701    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.9033    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -1.6365    1.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9039    2.1757   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1215    2.4100    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4987    1.8596    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    2.4657    2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483    0.7600    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806    2.0416    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    3.5441    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    2.7132   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    2.3889   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206   -0.3281    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5045   -2.9253   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627   -5.0162   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550   -5.0530   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -3.0329   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    1.0797   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    0.9747    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    1.1948    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877    1.2202   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    1.8125   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -1.1883   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524    2.0673    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091    1.3590    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5651    1.0623    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3587   -0.9983    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7108   -1.6906    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4613   -2.1406    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408    0.2245   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -0.3336   -4.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.2976   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -2.1813    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 25 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 20 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 14  6  2  0
 37 15  1  0
 13  8  1  0
 34 21  1  0
 34 24  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 17 53  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 36 68  1  0
M  END

HEADER    PROTEIN                                 23-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Demethylasterriquinone B1                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-20         0                                  
HETATM    1  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.246   2.798   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.000   3.704   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.246   2.798   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.711   3.274   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.031   4.781   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.495   5.256   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.616   6.637   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.640   4.226   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.320   2.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.855   2.244   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.535   0.737   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.464   1.689   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.104   4.702   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.580   6.166   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -9.120   6.166   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -9.596   4.702   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.003   4.075   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.164   2.544   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.918   1.639   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.511   2.265   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.350   3.797   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.675   7.412   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.921   8.318   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.463   6.741   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.770   8.658   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.396  10.065   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.886   5.811   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11    5                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14    9                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   37                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21   14                                                  
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   18   24   31                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   23   26                                                  
CONECT   32   24   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35                                                            
CONECT   37   15                                                            
CONECT   38    2                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0250991
HETATM    1  C1  UNL     1      -7.115   2.161   0.424  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.230   1.859   1.368  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.808   1.504   0.978  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.964   1.654   2.226  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.367   2.576   0.020  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.808   0.132   0.456  1.00  0.00           C  
HETATM    7  N1  UNL     1      -5.948  -0.611   0.398  1.00  0.00           N  
HETATM    8  C7  UNL     1      -5.687  -1.828  -0.086  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.451  -2.963  -0.348  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.884  -4.113  -0.858  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.535  -4.167  -1.125  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.752  -3.033  -0.867  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.351  -1.909  -0.359  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.809  -0.681  -0.019  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.423  -0.350  -0.170  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.965   0.400  -1.122  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.805   0.950  -2.091  1.00  0.00           O  
HETATM   18  C16 UNL     1      -0.539   0.688  -1.203  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.108   1.439  -2.150  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.408   0.159  -0.250  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.852   0.414  -0.262  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.594   0.802   0.859  1.00  0.00           C  
HETATM   23  N2  UNL     1       3.881   0.917   0.503  1.00  0.00           N  
HETATM   24  C20 UNL     1       4.039   0.625  -0.802  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.159   0.608  -1.589  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.543   0.904  -1.136  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.193  -0.209  -0.443  1.00  0.00           C  
HETATM   28  C24 UNL     1       7.720  -0.092   0.752  1.00  0.00           C  
HETATM   29  C25 UNL     1       7.728   1.161   1.536  1.00  0.00           C  
HETATM   30  C26 UNL     1       8.352  -1.309   1.366  1.00  0.00           C  
HETATM   31  C27 UNL     1       5.002   0.258  -2.924  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.756  -0.060  -3.424  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.644  -0.033  -2.600  1.00  0.00           C  
HETATM   34  C30 UNL     1       2.763   0.311  -1.276  1.00  0.00           C  
HETATM   35  C31 UNL     1      -0.072  -0.623   0.739  1.00  0.00           C  
HETATM   36  O3  UNL     1       0.801  -1.170   1.700  1.00  0.00           O  
HETATM   37  C32 UNL     1      -1.491  -0.903   0.815  1.00  0.00           C  
HETATM   38  O4  UNL     1      -1.905  -1.637   1.749  1.00  0.00           O  
HETATM   39  H1  UNL     1      -6.904   2.176  -0.625  1.00  0.00           H  
HETATM   40  H2  UNL     1      -8.121   2.410   0.744  1.00  0.00           H  
HETATM   41  H3  UNL     1      -6.499   1.860   2.405  1.00  0.00           H  
HETATM   42  H4  UNL     1      -4.438   2.466   2.838  1.00  0.00           H  
HETATM   43  H5  UNL     1      -3.948   0.760   2.861  1.00  0.00           H  
HETATM   44  H6  UNL     1      -2.981   2.042   1.936  1.00  0.00           H  
HETATM   45  H7  UNL     1      -4.835   3.544   0.368  1.00  0.00           H  
HETATM   46  H8  UNL     1      -3.282   2.713  -0.037  1.00  0.00           H  
HETATM   47  H9  UNL     1      -4.843   2.389  -0.960  1.00  0.00           H  
HETATM   48  H10 UNL     1      -6.921  -0.328   0.678  1.00  0.00           H  
HETATM   49  H11 UNL     1      -7.504  -2.925  -0.139  1.00  0.00           H  
HETATM   50  H12 UNL     1      -6.463  -5.016  -1.070  1.00  0.00           H  
HETATM   51  H13 UNL     1      -4.055  -5.053  -1.526  1.00  0.00           H  
HETATM   52  H14 UNL     1      -2.704  -3.033  -1.061  1.00  0.00           H  
HETATM   53  H15 UNL     1      -2.463   1.080  -3.025  1.00  0.00           H  
HETATM   54  H16 UNL     1       2.190   0.975   1.834  1.00  0.00           H  
HETATM   55  H17 UNL     1       4.691   1.195   1.117  1.00  0.00           H  
HETATM   56  H18 UNL     1       7.188   1.220  -1.991  1.00  0.00           H  
HETATM   57  H19 UNL     1       6.543   1.812  -0.462  1.00  0.00           H  
HETATM   58  H20 UNL     1       7.234  -1.188  -0.967  1.00  0.00           H  
HETATM   59  H21 UNL     1       7.952   2.067   0.926  1.00  0.00           H  
HETATM   60  H22 UNL     1       6.809   1.359   2.103  1.00  0.00           H  
HETATM   61  H23 UNL     1       8.565   1.062   2.302  1.00  0.00           H  
HETATM   62  H24 UNL     1       9.359  -0.998   1.701  1.00  0.00           H  
HETATM   63  H25 UNL     1       7.711  -1.691   2.189  1.00  0.00           H  
HETATM   64  H26 UNL     1       8.461  -2.141   0.643  1.00  0.00           H  
HETATM   65  H27 UNL     1       5.841   0.224  -3.605  1.00  0.00           H  
HETATM   66  H28 UNL     1       3.620  -0.334  -4.461  1.00  0.00           H  
HETATM   67  H29 UNL     1       1.665  -0.298  -2.973  1.00  0.00           H  
HETATM   68  H30 UNL     1       0.712  -2.181   1.898  1.00  0.00           H  
CONECT    1    2    2   39   40
CONECT    2    3   41
CONECT    3    4    5    6
CONECT    4   42   43   44
CONECT    5   45   46   47
CONECT    6    7   14   14
CONECT    7    8   48
CONECT    8    9    9   13
CONECT    9   10   49
CONECT   10   11   11   50
CONECT   11   12   51
CONECT   12   13   13   52
CONECT   13   14
CONECT   14   15
CONECT   15   16   16   37
CONECT   16   17   18
CONECT   17   53
CONECT   18   19   19   20
CONECT   20   21   35   35
CONECT   21   22   22   34
CONECT   22   23   54
CONECT   23   24   55
CONECT   24   25   25   34
CONECT   25   26   31
CONECT   26   27   56   57
CONECT   27   28   28   58
CONECT   28   29   30
CONECT   29   59   60   61
CONECT   30   62   63   64
CONECT   31   32   32   65
CONECT   32   33   66
CONECT   33   34   34   67
CONECT   35   36   37
CONECT   36   68
CONECT   37   38   38
END

HMDB0250991
     RDKit          3D
Demethylasterriquinone B1
 68 72  0  0  0  0  0  0  0  0999 V2000
   -7.1147    2.1615    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296    1.8591    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8078    1.5037    0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    1.6540    2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667    2.5758    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079    0.1321    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476   -0.6107    0.3982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872   -1.8280   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508   -2.9632   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841   -4.1132   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -4.1668   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -3.0333   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508   -1.9087   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095   -0.6808   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -0.3503   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    0.4000   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050    0.9504   -2.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    0.6876   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    1.4394   -2.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    0.1590   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    0.4141   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.8018    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    0.9174    0.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    0.6253   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    0.6082   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429    0.9036   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927   -0.2091   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7198   -0.0916    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    1.1612    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3520   -1.3089    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.2579   -2.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.0597   -3.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.0329   -2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    0.3109   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -0.6234    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -1.1701    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.9033    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -1.6365    1.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9039    2.1757   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1215    2.4100    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4987    1.8596    2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381    2.4657    2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483    0.7600    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806    2.0416    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    3.5441    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818    2.7132   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    2.3889   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206   -0.3281    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5045   -2.9253   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627   -5.0162   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550   -5.0530   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -3.0329   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    1.0797   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    0.9747    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    1.1948    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877    1.2202   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    1.8125   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341   -1.1883   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524    2.0673    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091    1.3590    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5651    1.0623    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3587   -0.9983    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7108   -1.6906    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4613   -2.1406    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408    0.2245   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -0.3336   -4.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.2976   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -2.1813    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 25 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 20 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 14  6  2  0
 37 15  1  0
 13  8  1  0
 34 21  1  0
 34 24  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 17 53  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 36 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DMAQB-1	HMDB
Demethyl-asterriquinone b1	HMDB
Demethylasterriquinone b-1	HMDB

Chemical Formula

C₃₂H₃₀N₂O₄

Average Molecular Weight

506.602

Monoisotopic Molecular Weight

506.220557454

IUPAC Name

2,5-dihydroxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

Traditional Name

2,5-dihydroxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC=CC2=C1NC=C2C1=C(O)C(=O)C(C2=C(NC3=CC=CC=C23)C(C)(C)C=C)=C(O)C1=O

InChI Identifier

InChI=1S/C32H30N2O4/c1-6-32(4,5)31-23(20-11-7-8-13-22(20)34-31)25-29(37)27(35)24(28(36)30(25)38)21-16-33-26-18(15-14-17(2)3)10-9-12-19(21)26/h6-14,16,33-35,38H,1,15H2,2-5H3

InChI Key

XMGNJVXBPZAETK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Prenylquinones

Alternative Parents

Substituents

Prenylbenzoquinone
Indole
Indole or derivatives
P-benzoquinone
Quinone
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Vinylogous acid
Ketone
Cyclic ketone
Azacycle
Enol
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
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	4.67	ALOGPS
logP	6.85	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	5.42	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.18 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153.47 m³·mol⁻¹	ChemAxon
Polarizability	57.07 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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-2H]-	239.836	30932474
DeepCCS	[M+Na]+	215.26	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Demethylasterriquinone B1	CC(C)=CCC1=CC=CC2=C1NC=C2C1=C(O)C(=O)C(C2=C(NC3=CC=CC=C23)C(C)(C)C=C)=C(O)C1=O	5413.8	Standard polar	33892256
Demethylasterriquinone B1	CC(C)=CCC1=CC=CC2=C1NC=C2C1=C(O)C(=O)C(C2=C(NC3=CC=CC=C23)C(C)(C)C=C)=C(O)C1=O	3582.3	Standard non polar	33892256
Demethylasterriquinone B1	CC(C)=CCC1=CC=CC2=C1NC=C2C1=C(O)C(=O)C(C2=C(NC3=CC=CC=C23)C(C)(C)C=C)=C(O)C1=O	4362.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Demethylasterriquinone B1,3TMS,isomer #1	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C)C(=O)C(C3=C[NH]C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	4265.9	Semi standard non polar	33892256
Demethylasterriquinone B1,3TMS,isomer #1	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C)C(=O)C(C3=C[NH]C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	3941.9	Standard non polar	33892256
Demethylasterriquinone B1,3TMS,isomer #1	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C)C(=O)C(C3=C[NH]C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	4540.3	Standard polar	33892256
Demethylasterriquinone B1,3TMS,isomer #2	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C)C(=O)C(C3=CN([Si](C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C)C2=O)C2=CC=CC=C2[NH]1	4269.7	Semi standard non polar	33892256
Demethylasterriquinone B1,3TMS,isomer #2	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C)C(=O)C(C3=CN([Si](C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C)C2=O)C2=CC=CC=C2[NH]1	3885.5	Standard non polar	33892256
Demethylasterriquinone B1,3TMS,isomer #2	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C)C(=O)C(C3=CN([Si](C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C)C2=O)C2=CC=CC=C2[NH]1	4643.4	Standard polar	33892256
Demethylasterriquinone B1,3TMS,isomer #3	C=CC(C)(C)C1=C(C2=C(O)C(=O)C(C3=CN([Si](C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	4214.1	Semi standard non polar	33892256
Demethylasterriquinone B1,3TMS,isomer #3	C=CC(C)(C)C1=C(C2=C(O)C(=O)C(C3=CN([Si](C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	3965.2	Standard non polar	33892256
Demethylasterriquinone B1,3TMS,isomer #3	C=CC(C)(C)C1=C(C2=C(O)C(=O)C(C3=CN([Si](C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	4670.6	Standard polar	33892256
Demethylasterriquinone B1,3TMS,isomer #4	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C)C(=O)C(C3=CN([Si](C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	4228.0	Semi standard non polar	33892256
Demethylasterriquinone B1,3TMS,isomer #4	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C)C(=O)C(C3=CN([Si](C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	3971.9	Standard non polar	33892256
Demethylasterriquinone B1,3TMS,isomer #4	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C)C(=O)C(C3=CN([Si](C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	4666.0	Standard polar	33892256
Demethylasterriquinone B1,4TMS,isomer #1	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C)C(=O)C(C3=CN([Si](C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	4223.1	Semi standard non polar	33892256
Demethylasterriquinone B1,4TMS,isomer #1	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C)C(=O)C(C3=CN([Si](C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	3984.2	Standard non polar	33892256
Demethylasterriquinone B1,4TMS,isomer #1	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C)C(=O)C(C3=CN([Si](C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C	4418.4	Standard polar	33892256
Demethylasterriquinone B1,3TBDMS,isomer #1	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C3=C[NH]C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4733.0	Semi standard non polar	33892256
Demethylasterriquinone B1,3TBDMS,isomer #1	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C3=C[NH]C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4424.4	Standard non polar	33892256
Demethylasterriquinone B1,3TBDMS,isomer #1	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C3=C[NH]C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4645.0	Standard polar	33892256
Demethylasterriquinone B1,3TBDMS,isomer #2	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C3=CN([Si](C)(C)C(C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C2[NH]1	4783.2	Semi standard non polar	33892256
Demethylasterriquinone B1,3TBDMS,isomer #2	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C3=CN([Si](C)(C)C(C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C2[NH]1	4381.6	Standard non polar	33892256
Demethylasterriquinone B1,3TBDMS,isomer #2	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C3=CN([Si](C)(C)C(C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C2[NH]1	4736.0	Standard polar	33892256
Demethylasterriquinone B1,3TBDMS,isomer #3	C=CC(C)(C)C1=C(C2=C(O)C(=O)C(C3=CN([Si](C)(C)C(C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4668.8	Semi standard non polar	33892256
Demethylasterriquinone B1,3TBDMS,isomer #3	C=CC(C)(C)C1=C(C2=C(O)C(=O)C(C3=CN([Si](C)(C)C(C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4445.9	Standard non polar	33892256
Demethylasterriquinone B1,3TBDMS,isomer #3	C=CC(C)(C)C1=C(C2=C(O)C(=O)C(C3=CN([Si](C)(C)C(C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O[Si](C)(C)C(C)(C)C)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4746.8	Standard polar	33892256
Demethylasterriquinone B1,3TBDMS,isomer #4	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C3=CN([Si](C)(C)C(C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4688.9	Semi standard non polar	33892256
Demethylasterriquinone B1,3TBDMS,isomer #4	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C3=CN([Si](C)(C)C(C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4456.4	Standard non polar	33892256
Demethylasterriquinone B1,3TBDMS,isomer #4	C=CC(C)(C)C1=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C3=CN([Si](C)(C)C(C)(C)C)C4=C(CC=C(C)C)C=CC=C34)=C(O)C2=O)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4742.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Demethylasterriquinone B1 GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	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 - Demethylasterriquinone B1 10V, Positive-QTOF	splash10-0a4i-0000390000-1afa44c4384cf1588087	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylasterriquinone B1 20V, Positive-QTOF	splash10-0ar0-0000930000-be6582262e82b8d30ad2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylasterriquinone B1 40V, Positive-QTOF	splash10-0a7i-1962500000-b6811a233c360b4ad0c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylasterriquinone B1 10V, Negative-QTOF	splash10-0a4i-0000090000-699b439c078968763034	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylasterriquinone B1 20V, Negative-QTOF	splash10-0a4i-0001190000-9412326ba04dba30f495	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Demethylasterriquinone B1 40V, Negative-QTOF	splash10-0ff0-0389710000-076a46e0d7cac1be44ad	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

2281897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3013166

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 Demethylasterriquinone B1 (HMDB0250991)

MOL for HMDB0250991 (Demethylasterriquinone B1)

3D MOL for HMDB0250991 (Demethylasterriquinone B1)

3D SDF for HMDB0250991 (Demethylasterriquinone B1)

3D-SDF for HMDB0250991 (Demethylasterriquinone B1)

PDB for HMDB0250991 (Demethylasterriquinone B1)

3D PDB for HMDB0250991 (Demethylasterriquinone B1)

SMILES for HMDB0250991 (Demethylasterriquinone B1)

INCHI for HMDB0250991 (Demethylasterriquinone B1)

Structure for HMDB0250991 (Demethylasterriquinone B1)

3D Structure for HMDB0250991 (Demethylasterriquinone B1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra