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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:41:32 UTC

Update Date

2021-09-26 22:59:55 UTC

HMDB ID

HMDB0249199

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Biflavone

Description

Biflavone 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

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


  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

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


  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

$$$$

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₁₈O₄

Average Molecular Weight

442.47

Monoisotopic Molecular Weight

442.12050906

IUPAC Name

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

Traditional Name

2,2'-diphenyl-[3,3'-bichromene]-4,4'-dione

CAS Registry Number

Not 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 Key

UFJORDZSBNSRQT-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''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids 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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6	ALOGPS
logP	5.37	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	131.65 m³·mol⁻¹	ChemAxon
Polarizability	46.88 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	196.515	30932474
DeepCCS	[M-H]-	194.119	30932474
DeepCCS	[M-2H]-	227.002	30932474
DeepCCS	[M+Na]+	202.44	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	23.7946 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4423.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	777.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	338.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	395.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	741.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	863.7 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	978.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	179.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2351.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	990.5 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	2010.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	696.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	623.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	445.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	540.3 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	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Biflavone	O=C1C2=CC=CC=C2OC(C2=CC=CC=C2)=C1C1=C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1	5151.9	Standard polar	33892256
Biflavone	O=C1C2=CC=CC=C2OC(C2=CC=CC=C2)=C1C1=C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1	4085.4	Standard non polar	33892256
Biflavone	O=C1C2=CC=CC=C2OC(C2=CC=CC=C2)=C1C1=C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1	3775.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Biflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vo-1003900000-2fd0827831761ccd5e11	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biflavone 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 - Biflavone 10V, Positive-QTOF	splash10-0006-0000900000-00767b2c3f75d14006c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biflavone 20V, Positive-QTOF	splash10-0006-0000900000-00767b2c3f75d14006c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biflavone 40V, Positive-QTOF	splash10-00dl-0900400000-4400fd0161cf58c4df2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biflavone 10V, Negative-QTOF	splash10-0006-0000900000-932c74e94ee963bbb8b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biflavone 20V, Negative-QTOF	splash10-0006-0000900000-932c74e94ee963bbb8b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biflavone 40V, Negative-QTOF	splash10-03xr-0409200000-2a4520dc2a09d5c4117d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8156382

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Biflavonoid

METLIN ID

Not Available

PubChem Compound

9980790

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Biflavone (HMDB0249199)

MOL for HMDB0249199 (Biflavone)

3D MOL for HMDB0249199 (Biflavone)

3D SDF for HMDB0249199 (Biflavone)

3D-SDF for HMDB0249199 (Biflavone)

PDB for HMDB0249199 (Biflavone)

3D PDB for HMDB0249199 (Biflavone)

SMILES for HMDB0249199 (Biflavone)

INCHI for HMDB0249199 (Biflavone)

Structure for HMDB0249199 (Biflavone)

3D Structure for HMDB0249199 (Biflavone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra