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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 18:41:09 UTC

Update Date

2022-03-07 03:18:17 UTC

HMDB ID

HMDB0240483

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Biochanin a 7-glucuronide

Description

Biochanin a 7-glucuronide belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on Biochanin a 7-glucuronide.

Structure

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


  Mrv1652310081920412D          

 38 41  0  0  1  0            999 V2000
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  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
   -0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  1  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 24 16  2  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  1  0  0  0
 19 27  1  1  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 10  1  0  0  0  0
 31  8  1  0  0  0  0
 31 14  1  0  0  0  0
 32 11  1  0  0  0  0
 22 32  1  6  0  0  0
 33 20  1  0  0  0  0
 33 22  1  0  0  0  0
 17 34  1  1  0  0  0
 18 35  1  6  0  0  0
 19 36  1  6  0  0  0
 20 37  1  1  0  0  0
 22 38  1  1  0  0  0
M  END

HMDB0240483
     RDKit          3D
Biochanin a 7-glucuronide
 53 56  0  0  0  0  0  0  0  0999 V2000
    8.9604   -2.4511   -2.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6960   -1.1422   -1.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303   -0.8106   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340    0.4674   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.7877   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -0.2014   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    0.0878   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    0.7164    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    0.9582    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.6102    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    0.8559    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    0.5058    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    0.8188    1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.5878    0.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6123    1.7201    0.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    1.4325    0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5825    2.7043   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7593    2.6728   -0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743    3.9272    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6324    0.7047    1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6119   -0.1403    0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558   -0.0651    2.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1576    0.7316    3.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390   -0.5665    1.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1352   -1.3676    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -0.1277   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -0.3908   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -1.0355   -2.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.0295   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -0.2846   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.8670   -1.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809   -1.4998   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -1.7864   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052   -2.7228   -3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485   -3.1813   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921   -2.5681   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    1.2487   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675    1.8025   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300    1.0417    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.3632    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    0.2957   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508    0.8245   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791    4.3089   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588    1.4504    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8871   -0.8164    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -0.9869    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    0.6016    3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -1.1838    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290   -2.2234    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -0.4184   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054   -1.3237   -2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.2324   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7049   -2.8028   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  6 32  1  0
 32 33  2  0
 33  3  1  0
 30  7  1  0
 29 10  1  0
 24 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 11 40  1  0
 14 41  1  6
 16 42  1  6
 19 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  1
 25 49  1  0
 26 50  1  0
 28 51  1  0
 32 52  1  0
 33 53  1  0
M  END


  Mrv1652310081920412D          

 38 41  0  0  1  0            999 V2000
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  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
   -0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  1  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 24 16  2  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  1  0  0  0
 19 27  1  1  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 30  1  1  0  0  0  0
 30 10  1  0  0  0  0
 31  8  1  0  0  0  0
 31 14  1  0  0  0  0
 32 11  1  0  0  0  0
 22 32  1  6  0  0  0
 33 20  1  0  0  0  0
 33 22  1  0  0  0  0
 17 34  1  1  0  0  0
 18 35  1  6  0  0  0
 19 36  1  6  0  0  0
 20 37  1  1  0  0  0
 22 38  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240483

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)12-8-31-14-7-11(6-13(23)15(14)16(12)24)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
KXYGEGYBMOCKNJ-SXFAUFNYSA-N

> <FORMULA>
C22H20O11

> <MOLECULAR_WEIGHT>
460.391

> <EXACT_MASS>
460.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.434841878404626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.2749728903333337

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.282089529364049

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7386132527602247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267780685606

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999995

> <JCHEM_REFRACTIVITY>
108.17699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240483
     RDKit          3D
Biochanin a 7-glucuronide
 53 56  0  0  0  0  0  0  0  0999 V2000
    8.9604   -2.4511   -2.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6960   -1.1422   -1.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303   -0.8106   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340    0.4674   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.7877   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -0.2014   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    0.0878   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    0.7164    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    0.9582    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.6102    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    0.8559    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    0.5058    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    0.8188    1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.5878    0.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6123    1.7201    0.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    1.4325    0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5825    2.7043   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7593    2.6728   -0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743    3.9272    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6324    0.7047    1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6119   -0.1403    0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558   -0.0651    2.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1576    0.7316    3.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390   -0.5665    1.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1352   -1.3676    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -0.1277   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -0.3908   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -1.0355   -2.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.0295   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -0.2846   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.8670   -1.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809   -1.4998   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -1.7864   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052   -2.7228   -3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485   -3.1813   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921   -2.5681   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    1.2487   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675    1.8025   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300    1.0417    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.3632    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    0.2957   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508    0.8245   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791    4.3089   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588    1.4504    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8871   -0.8164    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -0.9869    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    0.6016    3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -1.1838    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290   -2.2234    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -0.4184   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054   -1.3237   -2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.2324   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7049   -2.8028   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  6 32  1  0
 32 33  2  0
 33  3  1  0
 30  7  1  0
 29 10  1  0
 24 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 11 40  1  0
 14 41  1  6
 16 42  1  6
 19 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  1
 25 49  1  0
 26 50  1  0
 28 51  1  0
 32 52  1  0
 33 53  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   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  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1   30                                                            
CONECT    2    4    9                                                       
CONECT    3    5    9                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6   11   13                                                       
CONECT    7   11   14                                                       
CONECT    8   12   31                                                       
CONECT    9    2    3   12                                                  
CONECT   10    4    5   30                                                  
CONECT   11    6    7   32                                                  
CONECT   12    8    9   16                                                  
CONECT   13    6   15   23                                                  
CONECT   14    7   15   31                                                  
CONECT   15   13   14   16                                                  
CONECT   16   12   15   24                                                  
CONECT   17   18   19   25   34                                             
CONECT   18   17   20   26   35                                             
CONECT   19   17   22   27   36                                             
CONECT   20   18   21   33   37                                             
CONECT   21   20   28   29                                                  
CONECT   22   19   32   33   38                                             
CONECT   23   13                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   21                                                            
CONECT   29   21                                                            
CONECT   30    1   10                                                       
CONECT   31    8   14                                                       
CONECT   32   11   22                                                       
CONECT   33   20   22                                                       
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   22                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0240483
HETATM    1  C1  UNL     1       8.960  -2.451  -2.366  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.696  -1.142  -1.959  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.430  -0.811  -1.497  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.134   0.467  -1.078  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.866   0.788  -0.620  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.908  -0.201  -0.594  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.582   0.088  -0.117  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.305   0.716   1.073  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.080   0.958   1.490  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.035   0.610   0.788  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.238   0.856   1.212  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.386   0.506   0.499  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.593   0.819   1.058  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.843   0.588   0.497  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.612   1.720   0.634  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.895   1.433   0.160  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.583   2.704  -0.130  1.00  0.00           C  
HETATM   18  O5  UNL     1      -7.759   2.673  -0.572  1.00  0.00           O  
HETATM   19  O6  UNL     1      -5.974   3.927   0.068  1.00  0.00           O  
HETATM   20  C14 UNL     1      -6.632   0.705   1.254  1.00  0.00           C  
HETATM   21  O7  UNL     1      -7.612  -0.140   0.761  1.00  0.00           O  
HETATM   22  C15 UNL     1      -5.656  -0.065   2.090  1.00  0.00           C  
HETATM   23  O8  UNL     1      -5.158   0.732   3.115  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.539  -0.567   1.217  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.135  -1.368   0.229  1.00  0.00           O  
HETATM   26  C17 UNL     1      -1.195  -0.128  -0.708  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.091  -0.391  -1.162  1.00  0.00           C  
HETATM   28  O10 UNL     1       0.263  -1.036  -2.390  1.00  0.00           O  
HETATM   29  C19 UNL     1       1.185  -0.029  -0.429  1.00  0.00           C  
HETATM   30  C20 UNL     1       2.463  -0.285  -0.869  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.619  -0.867  -1.975  1.00  0.00           O  
HETATM   32  C21 UNL     1       5.181  -1.500  -1.011  1.00  0.00           C  
HETATM   33  C22 UNL     1       6.450  -1.786  -1.460  1.00  0.00           C  
HETATM   34  H1  UNL     1       8.305  -2.723  -3.221  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.848  -3.181  -1.514  1.00  0.00           H  
HETATM   36  H3  UNL     1       9.992  -2.568  -2.714  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.875   1.249  -1.095  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.667   1.802  -0.298  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.130   1.042   1.724  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.357   1.363   2.181  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.728   0.296  -0.575  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.851   0.824  -0.771  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.279   4.309  -0.564  1.00  0.00           H  
HETATM   44  H11 UNL     1      -7.159   1.450   1.915  1.00  0.00           H  
HETATM   45  H12 UNL     1      -7.887  -0.816   1.428  1.00  0.00           H  
HETATM   46  H13 UNL     1      -6.128  -0.987   2.535  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.207   0.602   3.277  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.798  -1.184   1.768  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.429  -2.223   0.635  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.029  -0.418  -1.305  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.505  -1.324  -2.974  1.00  0.00           H  
HETATM   52  H19 UNL     1       4.397  -2.232  -0.971  1.00  0.00           H  
HETATM   53  H20 UNL     1       6.705  -2.803  -1.798  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7   32
CONECT    7    8    8   30
CONECT    8    9   39
CONECT    9   10
CONECT   10   11   11   29
CONECT   11   12   40
CONECT   12   13   26   26
CONECT   13   14
CONECT   14   15   24   41
CONECT   15   16
CONECT   16   17   20   42
CONECT   17   18   18   19
CONECT   19   43
CONECT   20   21   22   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   48
CONECT   25   49
CONECT   26   27   50
CONECT   27   28   29   29
CONECT   28   51
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   33   52
CONECT   33   53
END

HMDB0240483
     RDKit          3D
Biochanin a 7-glucuronide
 53 56  0  0  0  0  0  0  0  0999 V2000
    8.9604   -2.4511   -2.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6960   -1.1422   -1.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4303   -0.8106   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340    0.4674   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.7877   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -0.2014   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    0.0878   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    0.7164    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    0.9582    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.6102    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    0.8559    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    0.5058    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    0.8188    1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.5878    0.4970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6123    1.7201    0.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    1.4325    0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5825    2.7043   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7593    2.6728   -0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743    3.9272    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6324    0.7047    1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6119   -0.1403    0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558   -0.0651    2.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1576    0.7316    3.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390   -0.5665    1.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1352   -1.3676    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -0.1277   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -0.3908   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -1.0355   -2.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.0295   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   -0.2846   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.8670   -1.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809   -1.4998   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -1.7864   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052   -2.7228   -3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485   -3.1813   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921   -2.5681   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    1.2487   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675    1.8025   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300    1.0417    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.3632    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    0.2957   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508    0.8245   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2791    4.3089   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588    1.4504    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8871   -0.8164    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -0.9869    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    0.6016    3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -1.1838    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290   -2.2234    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -0.4184   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054   -1.3237   -2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.2324   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7049   -2.8028   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  6 32  1  0
 32 33  2  0
 33  3  1  0
 30  7  1  0
 29 10  1  0
 24 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 11 40  1  0
 14 41  1  6
 16 42  1  6
 19 43  1  0
 20 44  1  1
 21 45  1  0
 22 46  1  1
 23 47  1  0
 24 48  1  1
 25 49  1  0
 26 50  1  0
 28 51  1  0
 32 52  1  0
 33 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylate	Generator, HMDB

Chemical Formula

C₂₂H₂₀O₁₁

Average Molecular Weight

460.391

Monoisotopic Molecular Weight

460.100561464

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)12-8-31-14-7-11(6-13(23)15(14)16(12)24)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1

InChI Key

KXYGEGYBMOCKNJ-SXFAUFNYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Beta-hydroxy acid
Monosaccharide
Oxane
Hydroxy acid
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Ether
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen 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: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240483)

Food

Legumes (HMDB: HMDB0240483)

Soy

Soy (HMDB: HMDB0240483)

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	1.11	ALOGPS
logP	1.27	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.18 m³·mol⁻¹	ChemAxon
Polarizability	44.43 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.05	30932474
DeepCCS	[M-H]-	193.225	30932474
DeepCCS	[M-2H]-	226.712	30932474
DeepCCS	[M+Na]+	201.973	30932474

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.	5.57 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8332 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2181.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	143.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	118.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	388.0 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	478.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	165.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	843.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	438.4 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	1382.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	308.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	385.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	209.6 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	143.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Biochanin a 7-glucuronide	[H][C@@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	5317.5	Standard polar	33892256
Biochanin a 7-glucuronide	[H][C@@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3961.3	Standard non polar	33892256
Biochanin a 7-glucuronide	[H][C@@]1(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4305.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Biochanin a 7-glucuronide,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4147.8	Semi standard non polar	33892256
Biochanin a 7-glucuronide,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C2=O)C=C1	4129.9	Semi standard non polar	33892256
Biochanin a 7-glucuronide,1TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C2=O)C=C1	4130.5	Semi standard non polar	33892256
Biochanin a 7-glucuronide,1TMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C2=O)C=C1	4104.7	Semi standard non polar	33892256
Biochanin a 7-glucuronide,1TMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4137.5	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4027.6	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TMS,isomer #10	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3983.7	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4010.6	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3994.5	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	4007.3	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C2=O)C=C1	4021.9	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TMS,isomer #6	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C2=O)C=C1	3972.8	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TMS,isomer #7	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4012.6	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TMS,isomer #8	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C2=O)C=C1	3976.5	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TMS,isomer #9	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	4000.6	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3958.4	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TMS,isomer #10	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3948.5	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3929.9	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3958.8	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3928.7	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3941.1	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TMS,isomer #6	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3934.6	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TMS,isomer #7	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O)=C3C2=O)C=C1	3934.7	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TMS,isomer #8	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3964.4	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TMS,isomer #9	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3935.1	Semi standard non polar	33892256
Biochanin a 7-glucuronide,4TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3924.7	Semi standard non polar	33892256
Biochanin a 7-glucuronide,4TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3950.2	Semi standard non polar	33892256
Biochanin a 7-glucuronide,4TMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3917.6	Semi standard non polar	33892256
Biochanin a 7-glucuronide,4TMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3934.1	Semi standard non polar	33892256
Biochanin a 7-glucuronide,4TMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O)=C3C2=O)C=C1	3954.4	Semi standard non polar	33892256
Biochanin a 7-glucuronide,5TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C=C1	3944.5	Semi standard non polar	33892256
Biochanin a 7-glucuronide,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4423.1	Semi standard non polar	33892256
Biochanin a 7-glucuronide,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C2=O)C=C1	4441.8	Semi standard non polar	33892256
Biochanin a 7-glucuronide,1TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C2=O)C=C1	4374.5	Semi standard non polar	33892256
Biochanin a 7-glucuronide,1TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C2=O)C=C1	4369.7	Semi standard non polar	33892256
Biochanin a 7-glucuronide,1TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4397.6	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4550.5	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TBDMS,isomer #10	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4471.6	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4520.0	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4522.2	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4541.9	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O)=C3C2=O)C=C1	4525.4	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C2=O)C=C1	4484.5	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TBDMS,isomer #7	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4531.0	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TBDMS,isomer #8	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C2=O)C=C1	4454.2	Semi standard non polar	33892256
Biochanin a 7-glucuronide,2TBDMS,isomer #9	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4474.8	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4671.7	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TBDMS,isomer #10	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4599.2	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4651.6	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4691.0	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4635.2	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4678.0	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C=C1	4662.6	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TBDMS,isomer #7	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC(O)=C3C2=O)C=C1	4609.3	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TBDMS,isomer #8	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4668.0	Semi standard non polar	33892256
Biochanin a 7-glucuronide,3TBDMS,isomer #9	COC1=CC=C(C2=COC3=CC(O[C@@H]4O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C=C1	4624.2	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 - Biochanin a 7-glucuronide 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 - Biochanin a 7-glucuronide 10V, Positive-QTOF	splash10-01p9-0170900000-48a0aec1a7ab431fe464	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-glucuronide 20V, Positive-QTOF	splash10-000i-0090100000-daacf29f6a5ee340b89e	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-glucuronide 40V, Positive-QTOF	splash10-000i-1390000000-8495a7198ab157bff90d	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-glucuronide 10V, Negative-QTOF	splash10-0a59-1141900000-4488a8eee776c0a3cafd	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-glucuronide 20V, Negative-QTOF	splash10-001i-1191200000-7dfaadf04c711966c234	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-glucuronide 40V, Negative-QTOF	splash10-001i-3190000000-452b74e838da304dc3fb	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-glucuronide 10V, Positive-QTOF	splash10-000i-0090400000-fd8a6b1fca1d77b42586	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-glucuronide 20V, Positive-QTOF	splash10-000i-0090000000-25dced3ff6f2c5cdc68d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-glucuronide 40V, Positive-QTOF	splash10-000i-4589100000-5bb873ec667f2292ae95	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-glucuronide 10V, Negative-QTOF	splash10-001i-0090300000-b78e429b5dc8407f1764	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-glucuronide 20V, Negative-QTOF	splash10-001i-3190300000-355e56b42200ea7db890	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin a 7-glucuronide 40V, Negative-QTOF	splash10-001l-3190000000-f87e1ad991b50227744c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093672

KNApSAcK ID

Not Available

Chemspider ID

68026007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131637120

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

Not Available

Showing metabocard for Biochanin a 7-glucuronide (HMDB0240483)

MOL for HMDB0240483 (Biochanin a 7-glucuronide)

3D MOL for HMDB0240483 (Biochanin a 7-glucuronide)

3D SDF for HMDB0240483 (Biochanin a 7-glucuronide)

3D-SDF for HMDB0240483 (Biochanin a 7-glucuronide)

PDB for HMDB0240483 (Biochanin a 7-glucuronide)

3D PDB for HMDB0240483 (Biochanin a 7-glucuronide)

SMILES for HMDB0240483 (Biochanin a 7-glucuronide)

INCHI for HMDB0240483 (Biochanin a 7-glucuronide)

Structure for HMDB0240483 (Biochanin a 7-glucuronide)

3D Structure for HMDB0240483 (Biochanin a 7-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra