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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:21:28 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040774

Secondary Accession Numbers

HMDB40774

Metabolite Identification

Common Name

Bismurrayaquinone A

Description

Bismurrayaquinone 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. Bismurrayaquinone A has been detected, but not quantified in, herbs and spices. This could make bismurrayaquinone a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bismurrayaquinone A.

Structure

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


  Mrv0541 05061312072D          

 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
   -4.6974   -0.7152    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
   -4.9524    0.0694    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
   -3.8904   -0.8867    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
   -4.4003    0.6825    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
   -1.1544   -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
   -3.3384   -0.2736    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
   -3.5934    0.5110    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
   -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
   -2.5134   -0.2736    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
   -1.9614   -0.8867    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
   -1.4515    0.6825    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
   -2.9259    0.9959    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
   -2.2163   -1.6713    0.0000 O   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
   -1.1966    1.4672    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
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  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  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 24  2  0  0  0  0
 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
M  END

HMDB0040774
     RDKit          3D
Bismurrayaquinone A
 48 53  0  0  0  0  0  0  0  0999 V2000
   -0.7887   -0.8658   -2.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -0.6867   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.5122   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.4218   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -0.7415    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -1.2664    2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -0.4786    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -0.7946    2.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.1425    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    0.4961   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    1.0645   -1.9245 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    1.0726   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    1.5307   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.4036   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    0.8391    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.3837    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    0.5071   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.2266   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    0.6402   -2.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -0.2002    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    0.0414    2.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675   -0.1103    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812    0.1518    2.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    0.1248    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3683    0.3244    2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4530    0.2223    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3445   -0.0612   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779   -0.2551   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680   -0.1646    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -0.3081   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.5980   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -0.7840   -2.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -1.6771   -3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -1.3043   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -0.0255   -3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -1.8455    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.5419    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -2.0566    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    1.4264   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    1.9800   -2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3096    1.7719   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    0.7549    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731   -0.0605    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    0.3494    3.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791    0.5467    3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4567    0.3741    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2246   -0.1325   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435   -0.4817   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
  3 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31  2  1  0
 18  4  1  0
 30 22  2  0
 17  9  1  0
 29 24  1  0
 17 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END


  Mrv0541 05061312072D          

 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
   -4.6974   -0.7152    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
   -4.9524    0.0694    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
   -3.8904   -0.8867    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
   -4.4003    0.6825    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
   -1.1544   -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
   -3.3384   -0.2736    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
   -3.5934    0.5110    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
   -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
   -2.5134   -0.2736    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
   -1.9614   -0.8867    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
   -1.4515    0.6825    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
   -2.9259    0.9959    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
   -2.2163   -1.6713    0.0000 O   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
   -1.1966    1.4672    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
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  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  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 24  2  0  0  0  0
 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040774

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C(=O)C2=C(C3=CC=CC=C3N2)C1=O)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H16N2O4/c1-11-17(25(31)21-19(23(11)29)13-7-3-5-9-15(13)27-21)18-12(2)24(30)20-14-8-4-6-10-16(14)28-22(20)26(18)32/h3-10,27-28H,1-2H3

> <INCHI_KEY>
FKJFKIPTKQPIFB-UHFFFAOYSA-N

> <FORMULA>
C26H16N2O4

> <MOLECULAR_WEIGHT>
420.4162

> <EXACT_MASS>
420.11100701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.194404927807796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.2555008593333326

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.232851318386592

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.630185790476197

> <JCHEM_PKA_STRONGEST_BASIC>
-7.210573103503162

> <JCHEM_POLAR_SURFACE_AREA>
99.85999999999999

> <JCHEM_REFRACTIVITY>
120.71859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040774
     RDKit          3D
Bismurrayaquinone A
 48 53  0  0  0  0  0  0  0  0999 V2000
   -0.7887   -0.8658   -2.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -0.6867   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.5122   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.4218   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -0.7415    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -1.2664    2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -0.4786    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -0.7946    2.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.1425    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    0.4961   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    1.0645   -1.9245 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    1.0726   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    1.5307   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.4036   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    0.8391    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.3837    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    0.5071   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.2266   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    0.6402   -2.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -0.2002    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    0.0414    2.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675   -0.1103    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812    0.1518    2.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    0.1248    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3683    0.3244    2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4530    0.2223    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3445   -0.0612   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779   -0.2551   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680   -0.1646    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -0.3081   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.5980   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -0.7840   -2.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -1.6771   -3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -1.3043   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -0.0255   -3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -1.8455    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.5419    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -2.0566    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    1.4264   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    1.9800   -2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3096    1.7719   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    0.7549    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731   -0.0605    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    0.3494    3.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791    0.5467    3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4567    0.3741    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2246   -0.1325   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435   -0.4817   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
  3 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31  2  1  0
 18  4  1  0
 30 22  2  0
 17  9  1  0
 29 24  1  0
 17 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  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      -8.768  -1.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.244   0.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.262  -1.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.214   1.274   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.155  -1.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.232  -0.511   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.708   0.954   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.679   0.130   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.173   0.450   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       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.216   0.954   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.661  -1.655   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.709   1.274   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -5.462   1.859   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -4.137  -3.120   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.285   3.699   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.234   2.739   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.382  -2.159   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    3   13                                                       
CONECT    8    4   14                                                       
CONECT    9    5   15                                                       
CONECT   10    6   16                                                       
CONECT   11    1   17   23                                                  
CONECT   12    2   18   24                                                  
CONECT   13    7   15   19                                                  
CONECT   14    8   16   20                                                  
CONECT   15    9   13   27                                                  
CONECT   16   10   14   28                                                  
CONECT   17   11   18   25                                                  
CONECT   18   12   17   26                                                  
CONECT   19   13   21   23                                                  
CONECT   20   14   22   24                                                  
CONECT   21   19   25   27                                                  
CONECT   22   20   26   28                                                  
CONECT   23   11   19   29                                                  
CONECT   24   12   20   30                                                  
CONECT   25   17   21   31                                                  
CONECT   26   18   22   32                                                  
CONECT   27   15   21                                                       
CONECT   28   16   22                                                       
CONECT   29   23                                                            
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   26                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

COMPND    HMDB0040774
HETATM    1  C1  UNL     1      -0.789  -0.866  -2.594  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.332  -0.687  -1.220  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.693  -0.512  -0.082  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.761  -0.422  -0.037  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.433  -0.741   1.050  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.933  -1.266   2.351  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.899  -0.479   1.156  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.555  -0.795   2.195  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.643   0.143   0.094  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.958   0.496  -1.034  1.00  0.00           C  
HETATM   11  N1  UNL     1       3.798   1.064  -1.924  1.00  0.00           N  
HETATM   12  C10 UNL     1       5.029   1.073  -1.358  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.237   1.531  -1.824  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.347   1.404  -1.009  1.00  0.00           C  
HETATM   15  C13 UNL     1       7.297   0.839   0.249  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.062   0.384   0.695  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.958   0.507  -0.109  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.501   0.227  -1.125  1.00  0.00           C  
HETATM   19  O2  UNL     1       1.003   0.640  -2.214  1.00  0.00           O  
HETATM   20  C17 UNL     1      -1.489  -0.200   1.112  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.049   0.041   2.267  1.00  0.00           O  
HETATM   22  C18 UNL     1      -2.967  -0.110   1.045  1.00  0.00           C  
HETATM   23  N2  UNL     1      -3.881   0.152   2.018  1.00  0.00           N  
HETATM   24  C19 UNL     1      -5.130   0.125   1.478  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.368   0.324   2.042  1.00  0.00           C  
HETATM   26  C21 UNL     1      -7.453   0.222   1.191  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.345  -0.061  -0.149  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.078  -0.255  -0.676  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.968  -0.165   0.126  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.624  -0.308  -0.130  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.824  -0.598  -1.289  1.00  0.00           C  
HETATM   32  O4  UNL     1      -3.425  -0.784  -2.411  1.00  0.00           O  
HETATM   33  H1  UNL     1      -1.523  -1.677  -3.114  1.00  0.00           H  
HETATM   34  H2  UNL     1       0.174  -1.304  -2.712  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.031  -0.026  -3.211  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.042  -1.845   2.361  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.066  -0.542   3.128  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.779  -2.057   2.710  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.553   1.426  -2.862  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.301   1.980  -2.813  1.00  0.00           H  
HETATM   41  H9  UNL     1       8.310   1.772  -1.387  1.00  0.00           H  
HETATM   42  H10 UNL     1       8.191   0.755   0.864  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.973  -0.061   1.661  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.729   0.349   3.027  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.479   0.547   3.085  1.00  0.00           H  
HETATM   46  H14 UNL     1      -8.457   0.374   1.600  1.00  0.00           H  
HETATM   47  H15 UNL     1      -8.225  -0.133  -0.784  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.944  -0.482  -1.732  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   31
CONECT    3    4   20
CONECT    4    5    5   18
CONECT    5    6    7
CONECT    6   36   37   38
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   18
CONECT   11   12   39
CONECT   12   13   13   17
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   18   19   19
CONECT   20   21   21   22
CONECT   22   23   30   30
CONECT   23   24   44
CONECT   24   25   25   29
CONECT   25   26   45
CONECT   26   27   27   46
CONECT   27   28   47
CONECT   28   29   29   48
CONECT   29   30
CONECT   30   31
CONECT   31   32   32
END

HMDB0040774
     RDKit          3D
Bismurrayaquinone A
 48 53  0  0  0  0  0  0  0  0999 V2000
   -0.7887   -0.8658   -2.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -0.6867   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.5122   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.4218   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -0.7415    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -1.2664    2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -0.4786    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -0.7946    2.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.1425    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    0.4961   -1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    1.0645   -1.9245 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    1.0726   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    1.5307   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.4036   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    0.8391    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.3837    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    0.5071   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.2266   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    0.6402   -2.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -0.2002    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485    0.0414    2.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675   -0.1103    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812    0.1518    2.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    0.1248    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3683    0.3244    2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4530    0.2223    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3445   -0.0612   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779   -0.2551   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9680   -0.1646    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -0.3081   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.5980   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -0.7840   -2.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -1.6771   -3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -1.3043   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -0.0255   -3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -1.8455    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.5419    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -2.0566    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    1.4264   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    1.9800   -2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3096    1.7719   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    0.7549    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731   -0.0605    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    0.3494    3.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4791    0.5467    3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4567    0.3741    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2246   -0.1325   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435   -0.4817   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
  3 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31  2  1  0
 18  4  1  0
 30 22  2  0
 17  9  1  0
 29 24  1  0
 17 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3'-Dimethyl-[2,2'-bi-1H-carbazole]-1,1',4,4'(9H,9'H)-tetrone, 9ci	HMDB

Chemical Formula

C₂₆H₁₆N₂O₄

Average Molecular Weight

420.4162

Monoisotopic Molecular Weight

420.11100701

IUPAC Name

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

Traditional Name

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

CAS Registry Number

155519-86-1

SMILES

CC1=C(C(=O)C2=C(C3=CC=CC=C3N2)C1=O)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O

InChI Identifier

InChI=1S/C26H16N2O4/c1-11-17(25(31)21-19(23(11)29)13-7-3-5-9-15(13)27-21)18-12(2)24(30)20-14-8-4-6-10-16(14)28-22(20)26(18)32/h3-10,27-28H,1-2H3

InChI Key

FKJFKIPTKQPIFB-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
Aryl ketone
Benzenoid
Pyrrole
Heteroaromatic compound
Vinylogous amide
Ketone
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
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

Cellular substructure

Membrane (HMDB: HMDB0040774)
Cell membrane (HMDB: HMDB0040774)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040774)

Source

Exogenous

Exogenous (HMDB: HMDB0040774)

Food

Food (HMDB: HMDB0040774)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040774)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040774)

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
Water Solubility	0.0015 g/L	ALOGPS
logP	4.29	ALOGPS
logP	3.26	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.86 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	120.72 m³·mol⁻¹	ChemAxon
Polarizability	45.19 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	197.716	31661259
DarkChem	[M-H]-	191.641	31661259
DeepCCS	[M-2H]-	230.303	30932474
DeepCCS	[M+Na]+	205.728	30932474
AllCCS	[M+H]+	205.2	32859911
AllCCS	[M+H-H2O]+	202.4	32859911
AllCCS	[M+NH4]+	207.8	32859911
AllCCS	[M+Na]+	208.5	32859911
AllCCS	[M-H]-	200.8	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	199.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.84 minutes	32390414
Predicted by Siyang on May 30, 2022	18.3844 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2938.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	534.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	211.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	264.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	741.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	929.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1419.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	738.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1854.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	674.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	527.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	309.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	354.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	29.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bismurrayaquinone A	CC1=C(C(=O)C2=C(C3=CC=CC=C3N2)C1=O)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O	5084.5	Standard polar	33892256
Bismurrayaquinone A	CC1=C(C(=O)C2=C(C3=CC=CC=C3N2)C1=O)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O	3983.7	Standard non polar	33892256
Bismurrayaquinone A	CC1=C(C(=O)C2=C(C3=CC=CC=C3N2)C1=O)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O	4380.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bismurrayaquinone A,1TMS,isomer #1	CC1=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C)C2=CC=CC=C32)C(=O)C2=C(C1=O)C1=CC=CC=C1[NH]2	4195.9	Semi standard non polar	33892256
Bismurrayaquinone A,1TMS,isomer #1	CC1=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C)C2=CC=CC=C32)C(=O)C2=C(C1=O)C1=CC=CC=C1[NH]2	3456.5	Standard non polar	33892256
Bismurrayaquinone A,2TMS,isomer #1	CC1=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C)C2=CC=CC=C32)C(=O)C2=C(C1=O)C1=CC=CC=C1N2[Si](C)(C)C	4011.6	Semi standard non polar	33892256
Bismurrayaquinone A,2TMS,isomer #1	CC1=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C)C2=CC=CC=C32)C(=O)C2=C(C1=O)C1=CC=CC=C1N2[Si](C)(C)C	3522.5	Standard non polar	33892256
Bismurrayaquinone A,1TBDMS,isomer #1	CC1=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C(=O)C2=C(C1=O)C1=CC=CC=C1[NH]2	4381.2	Semi standard non polar	33892256
Bismurrayaquinone A,1TBDMS,isomer #1	CC1=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C(=O)C2=C(C1=O)C1=CC=CC=C1[NH]2	3625.5	Standard non polar	33892256
Bismurrayaquinone A,2TBDMS,isomer #1	CC1=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C(=O)C2=C(C1=O)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	4321.2	Semi standard non polar	33892256
Bismurrayaquinone A,2TBDMS,isomer #1	CC1=C(C2=C(C)C(=O)C3=C(C2=O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C(=O)C2=C(C1=O)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3873.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bismurrayaquinone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0419600000-ec84bab9eea05c412047	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bismurrayaquinone 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 - Bismurrayaquinone A 10V, Positive-QTOF	splash10-00di-0000900000-30cd7159c1c6e2baf8f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayaquinone A 20V, Positive-QTOF	splash10-00fu-0983500000-76f3c877208e72984a60	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayaquinone A 40V, Positive-QTOF	splash10-0fr6-1930000000-4a002c9ff97710451e5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayaquinone A 10V, Negative-QTOF	splash10-014i-0000900000-01a8bed79b791c5234d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayaquinone A 20V, Negative-QTOF	splash10-014i-0001900000-29225701f216a780b821	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayaquinone A 40V, Negative-QTOF	splash10-014u-0829000000-c00594e9d27189936825	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayaquinone A 10V, Negative-QTOF	splash10-014i-0000900000-23bcfd98ae928f65ba70	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayaquinone A 20V, Negative-QTOF	splash10-014i-0000900000-23bcfd98ae928f65ba70	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayaquinone A 40V, Negative-QTOF	splash10-014i-0284900000-72b15779a16883c769a8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayaquinone A 10V, Positive-QTOF	splash10-00di-0000900000-4d14567255c5a3d36384	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayaquinone A 20V, Positive-QTOF	splash10-00di-0000900000-a44256a5d405bb354157	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayaquinone A 40V, Positive-QTOF	splash10-0f6x-0882900000-fde0104699579e93a162	2021-09-25	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

FDB020590

KNApSAcK ID

C00027001

Chemspider ID

8540264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10364815

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

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

Showing metabocard for Bismurrayaquinone A (HMDB0040774)

MOL for HMDB0040774 (Bismurrayaquinone A)

3D MOL for HMDB0040774 (Bismurrayaquinone A)

3D SDF for HMDB0040774 (Bismurrayaquinone A)

3D-SDF for HMDB0040774 (Bismurrayaquinone A)

PDB for HMDB0040774 (Bismurrayaquinone A)

3D PDB for HMDB0040774 (Bismurrayaquinone A)

SMILES for HMDB0040774 (Bismurrayaquinone A)

INCHI for HMDB0040774 (Bismurrayaquinone A)

Structure for HMDB0040774 (Bismurrayaquinone A)

3D Structure for HMDB0040774 (Bismurrayaquinone A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra