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Showing metabocard for Biflavone (HMDB0249199)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:41:32 UTC
Update Date2021-09-26 22:59:55 UTC
HMDB IDHMDB0249199
Secondary Accession NumbersNone
Metabolite Identification
Common NameBiflavone
DescriptionBiflavone belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Based on a literature review a significant number of articles have been published on Biflavone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Biflavone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Biflavone 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249199 (Biflavone)

  Mrv1652309112105412D          

 34 39  0  0  0  0            999 V2000
   -2.7560   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -2.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -2.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -4.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -2.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0249199 (Biflavone)

HMDB0249199
     RDKit          3D
Biflavone
 52 57  0  0  0  0  0  0  0  0999 V2000
   -0.7709   -1.0872    2.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -1.1287    2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -0.3039    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.6289    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    0.3223   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.9262   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -0.8982   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -2.0718   -3.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -3.2769   -2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -3.3165   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392   -2.1253   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    1.2074   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    2.3586    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    3.2297   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    4.4401    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    4.7950    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    3.9400    1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    2.7187    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    1.8343    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    2.1960    2.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.3460    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    0.5024   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.0587   -2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    0.7421   -3.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    2.1068   -3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    2.6905   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    1.8698   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -1.2315    0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -2.0344    1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -2.9417    1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -3.8111    2.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -3.7519    3.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -2.8820    3.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -2.0225    2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    0.0242   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -2.0504   -4.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -4.1929   -3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -4.2763   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -2.2442    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185    2.9312   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    5.1045   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    5.7730    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    4.2476    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -1.1371   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.2816   -4.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    2.7769   -4.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    3.7658   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    2.3687    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -2.9395    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -4.5152    3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271   -4.4467    4.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -2.8393    4.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34  2  1  0
 19  4  1  0
 27 22  1  0
 34 29  1  0
 11  6  1  0
 18 13  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 30 49  1  0
 31 50  1  0
 32 51  1  0
 33 52  1  0
M  END
Download

3D SDF for HMDB0249199 (Biflavone)

  Mrv1652309112105412D          

 34 39  0  0  0  0            999 V2000
   -2.7560   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -2.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -2.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -4.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -2.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249199

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C2=CC=CC=C2OC(C2=CC=CC=C2)=C1C1=C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H18O4/c31-27-21-15-7-9-17-23(21)33-29(19-11-3-1-4-12-19)25(27)26-28(32)22-16-8-10-18-24(22)34-30(26)20-13-5-2-6-14-20/h1-18H

> <INCHI_KEY>
UFJORDZSBNSRQT-UHFFFAOYSA-N

> <FORMULA>
C30H18O4

> <MOLECULAR_WEIGHT>
442.47

> <EXACT_MASS>
442.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
46.88309246662176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2'-diphenyl-4H,4'H-[3,3'-bichromene]-4,4'-dione

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
5.373007943333333

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.083494979834684

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
131.6524

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2'-diphenyl-[3,3'-bichromene]-4,4'-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249199 (Biflavone)

HMDB0249199
     RDKit          3D
Biflavone
 52 57  0  0  0  0  0  0  0  0999 V2000
   -0.7709   -1.0872    2.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -1.1287    2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -0.3039    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.6289    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5228    0.3223   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.9262   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -0.8982   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -2.0718   -3.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -3.2769   -2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -3.3165   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392   -2.1253   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    1.2074   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    2.3586    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    3.2297   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    4.4401    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    4.7950    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    3.9400    1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    2.7187    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    1.8343    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    2.1960    2.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.3460    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    0.5024   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.0587   -2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    0.7421   -3.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    2.1068   -3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    2.6905   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    1.8698   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -1.2315    0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -2.0344    1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -2.9417    1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -3.8111    2.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -3.7519    3.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -2.8820    3.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -2.0225    2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    0.0242   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -2.0504   -4.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -4.1929   -3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -4.2763   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263   -2.2442    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185    2.9312   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    5.1045   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    5.7730    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    4.2476    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -1.1371   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.2816   -4.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    2.7769   -4.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    3.7658   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    2.3687    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -2.9395    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -4.5152    3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271   -4.4467    4.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -2.8393    4.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  3 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34  2  1  0
 19  4  1  0
 27 22  1  0
 34 29  1  0
 11  6  1  0
 18 13  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 30 49  1  0
 31 50  1  0
 32 51  1  0
 33 52  1  0
M  END
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PDB for HMDB0249199 (Biflavone)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.145  -0.991   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.738  -0.364   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.492  -1.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.653  -2.801   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.060  -3.428   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.305  -2.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.407  -3.706   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.246  -3.985   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.777  -3.824   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.085  -5.517   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.331  -6.422   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.170  -7.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.763  -8.580   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.483  -7.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.322  -6.143   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.568  -5.238   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.573  -4.326   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   17                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    7                                                       
CONECT   18    8   19   27                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   18   28                                                  
CONECT   28   27                                                            
CONECT   29   19   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END
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3D PDB for HMDB0249199 (Biflavone)

COMPND    HMDB0249199
HETATM    1  O1  UNL     1      -0.771  -1.087   2.807  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.259  -1.129   2.096  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.442  -0.304   0.996  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.604   0.629   0.668  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.523   0.322  -0.304  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.520  -0.926  -1.057  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.302  -0.898  -2.404  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.296  -2.072  -3.166  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.518  -3.277  -2.531  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.739  -3.316  -1.173  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.739  -2.125  -0.434  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.484   1.207  -0.590  1.00  0.00           O  
HETATM   13  C11 UNL     1      -2.601   2.359   0.008  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.638   3.230  -0.352  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.771   4.440   0.269  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.885   4.795   1.242  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.855   3.940   1.606  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.707   2.719   0.992  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.694   1.834   1.323  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.097   2.196   2.219  1.00  0.00           O  
HETATM   21  C18 UNL     1       1.574  -0.346   0.212  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.812   0.502  -0.951  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.940  -0.059  -2.199  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.180   0.742  -3.322  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.291   2.107  -3.194  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.164   2.691  -1.940  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.927   1.870  -0.847  1.00  0.00           C  
HETATM   28  O4  UNL     1       2.492  -1.231   0.570  1.00  0.00           O  
HETATM   29  C25 UNL     1       2.373  -2.034   1.595  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.387  -2.942   1.907  1.00  0.00           C  
HETATM   31  C27 UNL     1       3.323  -3.811   2.969  1.00  0.00           C  
HETATM   32  C28 UNL     1       2.184  -3.752   3.741  1.00  0.00           C  
HETATM   33  C29 UNL     1       1.151  -2.882   3.487  1.00  0.00           C  
HETATM   34  C30 UNL     1       1.257  -2.022   2.404  1.00  0.00           C  
HETATM   35  H1  UNL     1      -1.118   0.024  -2.975  1.00  0.00           H  
HETATM   36  H2  UNL     1      -1.126  -2.050  -4.218  1.00  0.00           H  
HETATM   37  H3  UNL     1      -1.517  -4.193  -3.099  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.906  -4.276  -0.718  1.00  0.00           H  
HETATM   39  H5  UNL     1      -1.926  -2.244   0.613  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.319   2.931  -1.116  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.590   5.104  -0.028  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.017   5.773   1.722  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.171   4.248   2.377  1.00  0.00           H  
HETATM   44  H10 UNL     1       1.848  -1.137  -2.269  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.277   0.282  -4.285  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.477   2.777  -4.034  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.253   3.766  -1.853  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.841   2.369   0.104  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.268  -2.940   1.253  1.00  0.00           H  
HETATM   50  H16 UNL     1       4.130  -4.515   3.195  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.127  -4.447   4.594  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.266  -2.839   4.091  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   34
CONECT    3    4   21   21
CONECT    4    5    5   19
CONECT    5    6   12
CONECT    6    7    7   11
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   39
CONECT   12   13
CONECT   13   14   14   18
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19
CONECT   19   20   20
CONECT   21   22   28
CONECT   22   23   23   27
CONECT   23   24   44
CONECT   24   25   25   45
CONECT   25   26   46
CONECT   26   27   27   47
CONECT   27   48
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   49
CONECT   31   32   32   50
CONECT   32   33   51
CONECT   33   34   34   52
END
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SMILES for HMDB0249199 (Biflavone)

O=C1C2=CC=CC=C2OC(C2=CC=CC=C2)=C1C1=C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1
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INCHI for HMDB0249199 (Biflavone)

InChI=1S/C30H18O4/c31-27-21-15-7-9-17-23(21)33-29(19-11-3-1-4-12-19)25(27)26-28(32)22-16-8-10-18-24(22)34-30(26)20-13-5-2-6-14-20/h1-18H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC30H18O4
Average Molecular Weight442.47
Monoisotopic Molecular Weight442.12050906
IUPAC Name2,2'-diphenyl-4H,4'H-[3,3'-bichromene]-4,4'-dione
Traditional Name2,2'-diphenyl-[3,3'-bichromene]-4,4'-dione
CAS Registry NumberNot Available
SMILES
O=C1C2=CC=CC=C2OC(C2=CC=CC=C2)=C1C1=C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C30H18O4/c31-27-21-15-7-9-17-23(21)33-29(19-11-3-1-4-12-19)25(27)26-28(32)22-16-8-10-18-24(22)34-30(26)20-13-5-2-6-14-20/h1-18H
InChI KeyUFJORDZSBNSRQT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassBiflavonoids and polyflavonoids
Direct ParentBiflavonoids and polyflavonoids
Alternative Parents
Substituents
  • Bi- and polyflavonoid skeleton
  • Flavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Pyranone
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8156382
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBiflavonoid
METLIN IDNot Available
PubChem Compound9980790
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]