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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:22:30 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040789

Secondary Accession Numbers

HMDB40789

Metabolite Identification

Common Name

Bikoeniquinone A

Description

Bikoeniquinone A belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Bikoeniquinone A has been detected, but not quantified in, herbs and spices. This could make bikoeniquinone a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Bikoeniquinone A.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061312082D          

 32 37  0  0  0  0            999 V2000
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    1.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13 12  2  0  0  0  0
 14  2  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 22 20  2  0  0  0  0
 23 16  1  0  0  0  0
 24 19  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 17  1  0  0  0  0
 28 24  1  0  0  0  0
 29 18  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  2  0  0  0  0
 31 27  2  0  0  0  0
 32  3  1  0  0  0  0
 32 19  1  0  0  0  0
M  END

HMDB0040789
     RDKit          3D
Bikoeniquinone A
 52 57  0  0  0  0  0  0  0  0999 V2000
   -5.7455    3.0233    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308    1.7483   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764    1.4397    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    2.3714    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    1.9961    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    3.0356    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    0.6996    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    0.4032    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.3440    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -0.8860    2.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -0.6664    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -1.3657    2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.1244    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    0.6552   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    1.0110   -1.4101 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839    0.4900   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    0.5661   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -0.0829   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -0.8000    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.8725    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -0.2195    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    0.9320   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    1.6466   -1.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -0.2419   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    0.1438   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622   -0.9401   -0.5693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -1.9978   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380   -3.2869   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -4.1891   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -3.8009   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -2.4837   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.5794   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6396    3.7161   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    3.4968    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8392    2.9286    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.3859    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    3.8024   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    3.4948    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    2.6414    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -0.5397    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -0.5910    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -1.9892    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.6077   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710    1.1196   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1108   -0.0647   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233   -1.3205    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -1.4212    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926   -0.9678   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -3.6064   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -5.2117   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -4.5211   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -2.2405   -0.4305 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
  7 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25  3  1  0
 32 27  1  0
 22  8  1  0
 32 24  1  0
 21 13  1  0
 21 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END


  Mrv0541 05061312082D          

 32 37  0  0  0  0            999 V2000
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    1.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13 12  2  0  0  0  0
 14  2  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 22 20  2  0  0  0  0
 23 16  1  0  0  0  0
 24 19  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 17  1  0  0  0  0
 28 24  1  0  0  0  0
 29 18  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  2  0  0  0  0
 31 27  2  0  0  0  0
 32  3  1  0  0  0  0
 32 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040789

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2NC3=CC=CC=C3C2=C(C(C)=C1)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H20N2O3/c1-13-12-19(32-3)24-22(15-8-4-6-10-17(15)28-24)20(13)21-14(2)26(30)23-16-9-5-7-11-18(16)29-25(23)27(21)31/h4-12,28-29H,1-3H3

> <INCHI_KEY>
WNIJCVSAQYOBMV-UHFFFAOYSA-N

> <FORMULA>
C27H20N2O3

> <MOLECULAR_WEIGHT>
420.4593

> <EXACT_MASS>
420.147392516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.22860223074116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-4,9-dihydro-1H-carbazole-1,4-dione

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
5.0501093489999995

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.589124585056375

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.943804005121805

> <JCHEM_PKA_STRONGEST_BASIC>
-4.884760597793756

> <JCHEM_POLAR_SURFACE_AREA>
74.95

> <JCHEM_REFRACTIVITY>
124.875

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-9H-carbazole-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040789
     RDKit          3D
Bikoeniquinone A
 52 57  0  0  0  0  0  0  0  0999 V2000
   -5.7455    3.0233    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308    1.7483   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764    1.4397    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    2.3714    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    1.9961    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    3.0356    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    0.6996    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    0.4032    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.3440    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -0.8860    2.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -0.6664    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -1.3657    2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.1244    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    0.6552   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    1.0110   -1.4101 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839    0.4900   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    0.5661   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -0.0829   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -0.8000    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.8725    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -0.2195    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    0.9320   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    1.6466   -1.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -0.2419   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    0.1438   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622   -0.9401   -0.5693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -1.9978   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380   -3.2869   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -4.1891   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -3.8009   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -2.4837   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.5794   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6396    3.7161   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    3.4968    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8392    2.9286    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.3859    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    3.8024   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    3.4948    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    2.6414    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -0.5397    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -0.5910    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -1.9892    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.6077   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710    1.1196   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1108   -0.0647   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233   -1.3205    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -1.4212    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926   -0.9678   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -3.6064   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -5.2117   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -4.5211   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -2.2405   -0.4305 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
  7 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25  3  1  0
 32 27  1  0
 22  8  1  0
 32 24  1  0
 21 13  1  0
 21 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.124  -2.479   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.228   0.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.464   5.242   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.870   5.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.303   3.711   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.116   4.964   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.661  -1.655   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.155  -1.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.549   2.806   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.955   3.432   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.692  -0.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.679   0.130   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.709   1.274   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.216   0.954   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -4.986   2.288   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       2.285   3.699   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.382  -2.159   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.198  -0.831   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   32                                                            
CONECT    4    6    8                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   11                                                       
CONECT    8    4   15                                                       
CONECT    9    5   16                                                       
CONECT   10    6   17                                                       
CONECT   11    7   18                                                       
CONECT   12   13   19                                                       
CONECT   13    1   12   20                                                  
CONECT   14    2   21   26                                                  
CONECT   15    8   17   22                                                  
CONECT   16    9   18   23                                                  
CONECT   17   10   15   28                                                  
CONECT   18   11   16   29                                                  
CONECT   19   12   24   32                                                  
CONECT   20   13   21   22                                                  
CONECT   21   14   20   27                                                  
CONECT   22   15   20   24                                                  
CONECT   23   16   25   26                                                  
CONECT   24   19   22   28                                                  
CONECT   25   23   27   29                                                  
CONECT   26   14   23   30                                                  
CONECT   27   21   25   31                                                  
CONECT   28   17   24                                                       
CONECT   29   18   25                                                       
CONECT   30   26                                                            
CONECT   31   27                                                            
CONECT   32    3   19                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

COMPND    HMDB0040789
HETATM    1  C1  UNL     1      -5.746   3.023   0.169  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.231   1.748  -0.062  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.876   1.440   0.027  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.928   2.371   0.353  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.583   1.996   0.428  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.588   3.036   0.787  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.195   0.700   0.179  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.215   0.403   0.289  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.724  -0.344   1.262  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.231  -0.886   2.274  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.131  -0.666   1.401  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.620  -1.366   2.310  1.00  0.00           O  
HETATM   13  C11 UNL     1       3.056  -0.124   0.390  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.580   0.655  -0.639  1.00  0.00           C  
HETATM   15  N1  UNL     1       3.634   1.011  -1.410  1.00  0.00           N  
HETATM   16  C13 UNL     1       4.784   0.490  -0.920  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.092   0.566  -1.344  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.064  -0.083  -0.626  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.691  -0.800   0.512  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.384  -0.873   0.930  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.416  -0.219   0.206  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.147   0.932  -0.705  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.730   1.647  -1.652  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.119  -0.242  -0.149  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.463   0.144  -0.221  1.00  0.00           C  
HETATM   26  N2  UNL     1      -4.162  -0.940  -0.569  1.00  0.00           N  
HETATM   27  C22 UNL     1      -3.351  -1.998  -0.730  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.638  -3.287  -1.093  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.616  -4.189  -1.206  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.324  -3.801  -0.957  1.00  0.00           C  
HETATM   31  C26 UNL     1      -1.048  -2.484  -0.588  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.059  -1.579  -0.471  1.00  0.00           C  
HETATM   33  H1  UNL     1      -5.640   3.716  -0.679  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.299   3.497   1.087  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.839   2.929   0.423  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.202   3.386   0.553  1.00  0.00           H  
HETATM   37  H5  UNL     1      -0.571   3.802  -0.017  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.943   3.495   1.739  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.420   2.641   0.901  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.254  -0.540   2.134  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.112  -0.591   3.290  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.184  -1.989   2.230  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.541   1.608  -2.261  1.00  0.00           H  
HETATM   44  H12 UNL     1       6.371   1.120  -2.219  1.00  0.00           H  
HETATM   45  H13 UNL     1       8.111  -0.065  -0.903  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.423  -1.320   1.098  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.068  -1.421   1.808  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.193  -0.968  -0.700  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.642  -3.606  -1.290  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.815  -5.212  -1.491  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.542  -4.521  -1.052  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.034  -2.241  -0.430  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   36
CONECT    5    6    7    7
CONECT    6   37   38   39
CONECT    7    8   24
CONECT    8    9    9   22
CONECT    9   10   11
CONECT   10   40   41   42
CONECT   11   12   12   13
CONECT   13   14   14   21
CONECT   14   15   22
CONECT   15   16   43
CONECT   16   17   17   21
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   22   23   23
CONECT   24   25   25   32
CONECT   25   26
CONECT   26   27   48
CONECT   27   28   28   32
CONECT   28   29   49
CONECT   29   30   30   50
CONECT   30   31   51
CONECT   31   32   32   52
END

HMDB0040789
     RDKit          3D
Bikoeniquinone A
 52 57  0  0  0  0  0  0  0  0999 V2000
   -5.7455    3.0233    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308    1.7483   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764    1.4397    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    2.3714    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    1.9961    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    3.0356    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    0.6996    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    0.4032    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.3440    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -0.8860    2.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -0.6664    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -1.3657    2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.1244    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    0.6552   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    1.0110   -1.4101 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839    0.4900   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    0.5661   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -0.0829   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -0.8000    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.8725    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -0.2195    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    0.9320   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    1.6466   -1.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -0.2419   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    0.1438   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622   -0.9401   -0.5693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -1.9978   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6380   -3.2869   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -4.1891   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -3.8009   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -2.4837   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.5794   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6396    3.7161   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    3.4968    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8392    2.9286    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    3.3859    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    3.8024   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    3.4948    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    2.6414    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -0.5397    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -0.5910    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -1.9892    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.6077   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710    1.1196   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1108   -0.0647   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233   -1.3205    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -1.4212    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926   -0.9678   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -3.6064   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -5.2117   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -4.5211   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -2.2405   -0.4305 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
  7 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25  3  1  0
 32 27  1  0
 22  8  1  0
 32 24  1  0
 21 13  1  0
 21 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1'-Methoxy-3,3'-dimethyl-[2,4'-bi-9H-carbazole]-1,4-dione, 9ci	HMDB

Chemical Formula

C₂₇H₂₀N₂O₃

Average Molecular Weight

420.4593

Monoisotopic Molecular Weight

420.147392516

IUPAC Name

2-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-4,9-dihydro-1H-carbazole-1,4-dione

Traditional Name

2-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-9H-carbazole-1,4-dione

CAS Registry Number

155519-84-9

SMILES

COC1=C2NC3=CC=CC=C3C2=C(C(C)=C1)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O

InChI Identifier

InChI=1S/C27H20N2O3/c1-13-12-19(32-3)24-22(15-8-4-6-10-17(15)28-24)20(13)21-14(2)26(30)23-16-9-5-7-11-18(16)29-25(23)27(21)31/h4-12,28-29H,1-3H3

InChI Key

WNIJCVSAQYOBMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indole
Anisole
Aryl ketone
Alkyl aryl ether
Benzenoid
Vinylogous amide
Pyrrole
Heteroaromatic compound
Ketone
Azacycle
Ether
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040789)

Cellular substructure

Membrane (HMDB: HMDB0040789)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040789)

Source

Exogenous

Food

Food (HMDB: HMDB0040789)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040789)

Not Available

Nutrient (HMDB: HMDB0040789)

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	0.0014 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00053 g/L	ALOGPS
logP	4.82	ALOGPS
logP	5.05	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.95 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	124.88 m³·mol⁻¹	ChemAxon
Polarizability	46.23 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.097	31661259
DarkChem	[M-H]-	196.855	31661259
DeepCCS	[M-2H]-	235.023	30932474
DeepCCS	[M+Na]+	210.238	30932474
AllCCS	[M+H]+	204.7	32859911
AllCCS	[M+H-H2O]+	201.9	32859911
AllCCS	[M+NH4]+	207.2	32859911
AllCCS	[M+Na]+	208.0	32859911
AllCCS	[M-H]-	196.7	32859911
AllCCS	[M+Na-2H]-	195.8	32859911
AllCCS	[M+HCOO]-	194.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bikoeniquinone A	COC1=C2NC3=CC=CC=C3C2=C(C(C)=C1)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O	5058.7	Standard polar	33892256
Bikoeniquinone A	COC1=C2NC3=CC=CC=C3C2=C(C(C)=C1)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O	4162.1	Standard non polar	33892256
Bikoeniquinone A	COC1=C2NC3=CC=CC=C3C2=C(C(C)=C1)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O	4297.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bikoeniquinone A,1TMS,isomer #1	COC1=CC(C)=C(C2=C(C)C(=O)C3=C([NH]C4=CC=CC=C34)C2=O)C2=C1N([Si](C)(C)C)C1=CC=CC=C21	4245.8	Semi standard non polar	33892256
Bikoeniquinone A,1TMS,isomer #1	COC1=CC(C)=C(C2=C(C)C(=O)C3=C([NH]C4=CC=CC=C34)C2=O)C2=C1N([Si](C)(C)C)C1=CC=CC=C21	3661.6	Standard non polar	33892256
Bikoeniquinone A,1TMS,isomer #2	COC1=CC(C)=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C)C2=CC=CC=C32)C2=C1[NH]C1=CC=CC=C12	4165.9	Semi standard non polar	33892256
Bikoeniquinone A,1TMS,isomer #2	COC1=CC(C)=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C)C2=CC=CC=C32)C2=C1[NH]C1=CC=CC=C12	3670.9	Standard non polar	33892256
Bikoeniquinone A,2TMS,isomer #1	COC1=CC(C)=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C)C2=CC=CC=C32)C2=C1N([Si](C)(C)C)C1=CC=CC=C21	4051.9	Semi standard non polar	33892256
Bikoeniquinone A,2TMS,isomer #1	COC1=CC(C)=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C)C2=CC=CC=C32)C2=C1N([Si](C)(C)C)C1=CC=CC=C21	3706.4	Standard non polar	33892256
Bikoeniquinone A,1TBDMS,isomer #1	COC1=CC(C)=C(C2=C(C)C(=O)C3=C([NH]C4=CC=CC=C34)C2=O)C2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	4407.1	Semi standard non polar	33892256
Bikoeniquinone A,1TBDMS,isomer #1	COC1=CC(C)=C(C2=C(C)C(=O)C3=C([NH]C4=CC=CC=C34)C2=O)C2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3829.5	Standard non polar	33892256
Bikoeniquinone A,1TBDMS,isomer #2	COC1=CC(C)=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C2=C1[NH]C1=CC=CC=C12	4345.5	Semi standard non polar	33892256
Bikoeniquinone A,1TBDMS,isomer #2	COC1=CC(C)=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C2=C1[NH]C1=CC=CC=C12	3844.2	Standard non polar	33892256
Bikoeniquinone A,2TBDMS,isomer #1	COC1=CC(C)=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	4307.7	Semi standard non polar	33892256
Bikoeniquinone A,2TBDMS,isomer #1	COC1=CC(C)=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	4048.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bikoeniquinone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0139500000-28809dd2408f367742d5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bikoeniquinone A 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 - Bikoeniquinone A 10V, Positive-QTOF	splash10-00di-0000900000-396ce3d85050edb450f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bikoeniquinone A 20V, Positive-QTOF	splash10-0103-0695500000-4b8051049c2cadd9471b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bikoeniquinone A 40V, Positive-QTOF	splash10-0l06-1941100000-fcd7538bd1c6832bdc88	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bikoeniquinone A 10V, Negative-QTOF	splash10-014i-0000900000-8ca1f33eab9b23422236	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bikoeniquinone A 20V, Negative-QTOF	splash10-014i-0012900000-cb1c9f568e920951a765	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bikoeniquinone A 40V, Negative-QTOF	splash10-0gbc-0947100000-360138d0a41dff717c3a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bikoeniquinone A 10V, Negative-QTOF	splash10-014i-0000900000-f2ddab78722711be1359	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bikoeniquinone A 20V, Negative-QTOF	splash10-014i-0000900000-1b5dde7668adb4ec2edb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bikoeniquinone A 40V, Negative-QTOF	splash10-0udi-0005900000-a133885d4170bd29ac0c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bikoeniquinone A 10V, Positive-QTOF	splash10-00di-0000900000-94421d58d3fd72aed83c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bikoeniquinone A 20V, Positive-QTOF	splash10-00di-0000900000-1e56d2ea482b8000d3dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bikoeniquinone A 40V, Positive-QTOF	splash10-014i-0244900000-68720a8ba8ae7c6822c6	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB020605

KNApSAcK ID

C00054639

Chemspider ID

8607691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10432264

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1886411

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Bikoeniquinone A (HMDB0040789)

MOL for HMDB0040789 (Bikoeniquinone A)

3D MOL for HMDB0040789 (Bikoeniquinone A)

3D SDF for HMDB0040789 (Bikoeniquinone A)

3D-SDF for HMDB0040789 (Bikoeniquinone A)

PDB for HMDB0040789 (Bikoeniquinone A)

3D PDB for HMDB0040789 (Bikoeniquinone A)

SMILES for HMDB0040789 (Bikoeniquinone A)

INCHI for HMDB0040789 (Bikoeniquinone A)

Structure for HMDB0040789 (Bikoeniquinone A)

3D Structure for HMDB0040789 (Bikoeniquinone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra