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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:07 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030641

Secondary Accession Numbers

HMDB30641

Metabolite Identification

Common Name

Biochanin A 7-(6-methylmalonylglucoside)

Description

Biochanin A 7-(6-methylmalonylglucoside) 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-(6-methylmalonylglucoside).

Structure

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


  Mrv0541 05061305242D          

 39 42  0  0  0  0            999 V2000
   12.1460   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  0  0  0  0
 28 19  2  0  0  0  0
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 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34  1  1  0  0  0  0
 34 13  1  0  0  0  0
 35  2  1  0  0  0  0
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 37 11  1  0  0  0  0
 37 20  1  0  0  0  0
 38 14  1  0  0  0  0
 38 26  1  0  0  0  0
 39 18  1  0  0  0  0
 39 26  1  0  0  0  0
M  END

HMDB0030641
     RDKit          3D
Biochanin A 7-(6-methylmalonylglucoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
    9.1174    3.2229   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828    2.2208   -0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    1.8974   -2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    2.5249   -2.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3851    0.3133   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -0.5267   -0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    0.7565   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8648   -0.9198    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -1.1494   -0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -1.8438    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -0.9260    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -0.5268    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9703    0.8206    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    1.7320    2.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    0.3021    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3658   -0.7424   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.1063   -1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9779   -1.0156   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -2.9444    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -2.6972    2.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028   -3.3208    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -3.9894    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -2.1159    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -2.0462    1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2059    3.3493    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500    4.1814   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1220    3.0168   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789    0.0240   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246    1.2091   -2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    0.5952    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7869   -2.9329    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305242D          

 39 42  0  0  0  0            999 V2000
   12.1460   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
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 16  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0030641

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-17-8-14(7-16(27)21(17)22(15)30)38-26-25(33)24(32)23(31)18(39-26)11-37-20(29)9-19(28)35-2/h3-8,10,18,23-27,31-33H,9,11H2,1-2H3

> <INCHI_KEY>
QYBKKYHYZHUTOL-UHFFFAOYSA-N

> <FORMULA>
C26H26O13

> <MOLECULAR_WEIGHT>
546.4768

> <EXACT_MASS>
546.137340918

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.16186511875948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl 3-(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl propanedioate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.433946264666666

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.133264991649309

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.48195926206839

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103025443922

> <JCHEM_POLAR_SURFACE_AREA>
187.50999999999993

> <JCHEM_REFRACTIVITY>
128.57429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl 3-(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030641
     RDKit          3D
Biochanin A 7-(6-methylmalonylglucoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
    9.1174    3.2229   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828    2.2208   -0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    1.8974   -2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    2.5249   -2.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    0.8390   -2.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    0.3133   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -0.5267   -0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    0.7565   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    0.4174    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -0.9198    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -1.1494   -0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -1.8438    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -0.9260    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -0.5268    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    0.3990    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    0.8206    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    1.7320    2.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    0.3021    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    0.6885    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260    1.5158    1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.1717   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046    0.5785   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8736    0.9196   -1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1897    1.2968   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9899    1.3520   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2948    1.7390   -0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2459    1.8519    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3972    1.0073    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0790    0.6209    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658   -0.7424   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.1063   -1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -0.6236   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -1.0156   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -2.9444    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -2.6972    2.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028   -3.3208    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -3.9894    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -2.1159    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -2.0462    1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2059    3.3493    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500    4.1814   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1220    3.0168   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789    0.0240   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246    1.2091   -2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    0.5952    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    1.2312    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -0.9087    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -2.2984   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    0.7901    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    2.1926    2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    0.8779   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5827    1.5555   -2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2515    1.6218   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0347    1.0788    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3168    2.8733    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9999    1.0409    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352    0.3542    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -1.1739   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -1.7409   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -3.9059    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -2.4571    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -4.0293    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -4.9122    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -2.3262   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.9329    2.1537 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 21 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 12 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 10  1  0
 33 14  1  0
 32 18  1  0
 29 22  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 12 48  1  0
 15 49  1  0
 17 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      22.673  26.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005  22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  24.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672  23.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339  24.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.671  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671  22.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.337  24.640   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.004  24.640   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.337  15.400   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.337  18.480   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      22.673  25.410   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.004  20.020   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669  20.020   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   35                                                            
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7   14   16                                                       
CONECT    8   14   17                                                       
CONECT    9   19   20                                                       
CONECT   10   15   36                                                       
CONECT   11   18   37                                                       
CONECT   12    3    4   15                                                  
CONECT   13    5    6   34                                                  
CONECT   14    7    8   38                                                  
CONECT   15   10   12   22                                                  
CONECT   16    7   21   27                                                  
CONECT   17    8   21   36                                                  
CONECT   18   11   23   39                                                  
CONECT   19    9   28   35                                                  
CONECT   20    9   29   37                                                  
CONECT   21   16   17   22                                                  
CONECT   22   15   21   30                                                  
CONECT   23   18   24   31                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   38   39                                                  
CONECT   27   16                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34    1   13                                                       
CONECT   35    2   19                                                       
CONECT   36   10   17                                                       
CONECT   37   11   20                                                       
CONECT   38   14   26                                                       
CONECT   39   18   26                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0030641
HETATM    1  C1  UNL     1       9.117   3.223  -0.377  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.183   2.221  -0.703  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.907   1.897  -2.006  1.00  0.00           C  
HETATM    4  O2  UNL     1       8.516   2.525  -2.921  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.918   0.839  -2.308  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.385   0.313  -1.033  1.00  0.00           C  
HETATM    7  O3  UNL     1       7.070  -0.527  -0.423  1.00  0.00           O  
HETATM    8  O4  UNL     1       5.185   0.757  -0.578  1.00  0.00           O  
HETATM    9  C5  UNL     1       4.484   0.417   0.537  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.865  -0.920   0.629  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.926  -1.149  -0.403  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.862  -1.844   0.177  1.00  0.00           C  
HETATM   13  O6  UNL     1       1.170  -0.926   0.966  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.143  -0.527   0.869  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.637   0.399   1.774  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.970   0.821   1.696  1.00  0.00           C  
HETATM   17  O7  UNL     1      -2.390   1.732   2.616  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.769   0.302   0.712  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.098   0.689   0.594  1.00  0.00           C  
HETATM   20  O8  UNL     1      -4.626   1.516   1.364  1.00  0.00           O  
HETATM   21  C13 UNL     1      -4.918   0.172  -0.397  1.00  0.00           C  
HETATM   22  C14 UNL     1      -6.305   0.578  -0.511  1.00  0.00           C  
HETATM   23  C15 UNL     1      -6.874   0.920  -1.727  1.00  0.00           C  
HETATM   24  C16 UNL     1      -8.190   1.297  -1.791  1.00  0.00           C  
HETATM   25  C17 UNL     1      -8.990   1.352  -0.668  1.00  0.00           C  
HETATM   26  O9  UNL     1     -10.295   1.739  -0.818  1.00  0.00           O  
HETATM   27  C18 UNL     1     -11.246   1.852   0.199  1.00  0.00           C  
HETATM   28  C19 UNL     1      -8.397   1.007   0.527  1.00  0.00           C  
HETATM   29  C20 UNL     1      -7.079   0.621   0.649  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.366  -0.742  -1.263  1.00  0.00           C  
HETATM   31  O10 UNL     1      -3.090  -1.106  -1.140  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.313  -0.624  -0.210  1.00  0.00           C  
HETATM   33  C23 UNL     1      -0.978  -1.016  -0.094  1.00  0.00           C  
HETATM   34  C24 UNL     1       2.370  -2.944   1.052  1.00  0.00           C  
HETATM   35  O11 UNL     1       2.068  -2.697   2.416  1.00  0.00           O  
HETATM   36  C25 UNL     1       3.803  -3.321   0.895  1.00  0.00           C  
HETATM   37  O12 UNL     1       4.180  -3.989   2.077  1.00  0.00           O  
HETATM   38  C26 UNL     1       4.727  -2.116   0.683  1.00  0.00           C  
HETATM   39  O13 UNL     1       5.587  -2.046   1.764  1.00  0.00           O  
HETATM   40  H1  UNL     1       9.206   3.349   0.711  1.00  0.00           H  
HETATM   41  H2  UNL     1       8.750   4.181  -0.816  1.00  0.00           H  
HETATM   42  H3  UNL     1      10.122   3.017  -0.833  1.00  0.00           H  
HETATM   43  H4  UNL     1       7.479   0.024  -2.823  1.00  0.00           H  
HETATM   44  H5  UNL     1       6.125   1.209  -2.992  1.00  0.00           H  
HETATM   45  H6  UNL     1       5.140   0.595   1.453  1.00  0.00           H  
HETATM   46  H7  UNL     1       3.693   1.231   0.681  1.00  0.00           H  
HETATM   47  H8  UNL     1       3.243  -0.909   1.593  1.00  0.00           H  
HETATM   48  H9  UNL     1       1.217  -2.298  -0.628  1.00  0.00           H  
HETATM   49  H10 UNL     1       0.030   0.790   2.544  1.00  0.00           H  
HETATM   50  H11 UNL     1      -3.195   2.193   2.819  1.00  0.00           H  
HETATM   51  H12 UNL     1      -6.242   0.878  -2.628  1.00  0.00           H  
HETATM   52  H13 UNL     1      -8.583   1.555  -2.786  1.00  0.00           H  
HETATM   53  H14 UNL     1     -12.252   1.622  -0.249  1.00  0.00           H  
HETATM   54  H15 UNL     1     -11.035   1.079   0.964  1.00  0.00           H  
HETATM   55  H16 UNL     1     -11.317   2.873   0.627  1.00  0.00           H  
HETATM   56  H17 UNL     1      -9.000   1.041   1.426  1.00  0.00           H  
HETATM   57  H18 UNL     1      -6.635   0.354   1.598  1.00  0.00           H  
HETATM   58  H19 UNL     1      -4.959  -1.174  -2.049  1.00  0.00           H  
HETATM   59  H20 UNL     1      -0.662  -1.741  -0.836  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.784  -3.906   0.855  1.00  0.00           H  
HETATM   61  H22 UNL     1       1.105  -2.457   2.482  1.00  0.00           H  
HETATM   62  H23 UNL     1       3.865  -4.029   0.026  1.00  0.00           H  
HETATM   63  H24 UNL     1       4.438  -4.912   1.841  1.00  0.00           H  
HETATM   64  H25 UNL     1       5.247  -2.326  -0.282  1.00  0.00           H  
HETATM   65  H26 UNL     1       5.787  -2.933   2.154  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   43   44
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   45   46
CONECT   10   11   38   47
CONECT   11   12
CONECT   12   13   34   48
CONECT   13   14
CONECT   14   15   15   33
CONECT   15   16   49
CONECT   16   17   18   18
CONECT   17   50
CONECT   18   19   32
CONECT   19   20   20   21
CONECT   21   22   30   30
CONECT   22   23   23   29
CONECT   23   24   51
CONECT   24   25   25   52
CONECT   25   26   28
CONECT   26   27
CONECT   27   53   54   55
CONECT   28   29   29   56
CONECT   29   57
CONECT   30   31   58
CONECT   31   32
CONECT   32   33   33
CONECT   33   59
CONECT   34   35   36   60
CONECT   35   61
CONECT   36   37   38   62
CONECT   37   63
CONECT   38   39   64
CONECT   39   65
END

HMDB0030641
     RDKit          3D
Biochanin A 7-(6-methylmalonylglucoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
    9.1174    3.2229   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828    2.2208   -0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    1.8974   -2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    2.5249   -2.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    0.8390   -2.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    0.3133   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -0.5267   -0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    0.7565   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    0.4174    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -0.9198    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -1.1494   -0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -1.8438    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -0.9260    0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -0.5268    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    0.3990    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9703    0.8206    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    1.7320    2.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    0.3021    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    0.6885    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260    1.5158    1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.1717   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046    0.5785   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8736    0.9196   -1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1897    1.2968   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9899    1.3520   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2948    1.7390   -0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2459    1.8519    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3972    1.0073    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0790    0.6209    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658   -0.7424   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.1063   -1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -0.6236   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -1.0156   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -2.9444    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -2.6972    2.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028   -3.3208    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -3.9894    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -2.1159    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -2.0462    1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2059    3.3493    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500    4.1814   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1220    3.0168   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789    0.0240   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246    1.2091   -2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    0.5952    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927    1.2312    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427   -0.9087    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -2.2984   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    0.7901    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    2.1926    2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    0.8779   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5827    1.5555   -2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2515    1.6218   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0347    1.0788    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3168    2.8733    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9999    1.0409    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352    0.3542    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588   -1.1739   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -1.7409   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -3.9059    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -2.4571    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -4.0293    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -4.9122    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -2.3262   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.9329    2.1537 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 21 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 12 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 10  1  0
 33 14  1  0
 32 18  1  0
 29 22  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 12 48  1  0
 15 49  1  0
 17 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl 3-(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl propanedioic acid	HMDB

Chemical Formula

C₂₆H₂₆O₁₃

Average Molecular Weight

546.4768

Monoisotopic Molecular Weight

546.137340918

IUPAC Name

1-methyl 3-(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl propanedioate

Traditional Name

1-methyl 3-(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl propanedioate

CAS Registry Number

34232-19-4

SMILES

COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-17-8-14(7-16(27)21(17)22(15)30)38-26-25(33)24(32)23(31)18(39-26)11-37-20(29)9-19(28)35-2/h3-8,10,18,23-27,31-33H,9,11H2,1-2H3

InChI Key

QYBKKYHYZHUTOL-UHFFFAOYSA-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
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Monocyclic benzene moiety
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Methyl ester
Carboxylic acid ester
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Alcohol
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030641)
Cytoplasm (HMDB: HMDB0030641)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030641)

Source

Endogenous

Endogenous (HMDB: HMDB0030641)

Plant

Plant (HMDB: HMDB0030641)

Exogenous

Food

Food (HMDB: HMDB0030641)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030641)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	195 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.43	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	187.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	128.57 m³·mol⁻¹	ChemAxon
Polarizability	53.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	217.451	30932474
DeepCCS	[M-H]-	215.056	30932474
DeepCCS	[M-2H]-	247.94	30932474
DeepCCS	[M+Na]+	223.364	30932474
AllCCS	[M+H]+	222.1	32859911
AllCCS	[M+H-H2O]+	220.6	32859911
AllCCS	[M+NH4]+	223.5	32859911
AllCCS	[M+Na]+	223.9	32859911
AllCCS	[M-H]-	218.8	32859911
AllCCS	[M+Na-2H]-	220.5	32859911
AllCCS	[M+HCOO]-	222.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.51 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7567 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.68 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	55.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2680.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	172.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	110.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	433.8 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	582.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	145.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	996.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	512.5 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	1536.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	353.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	308.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	153.3 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	112.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Biochanin A 7-(6-methylmalonylglucoside)	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)C(O)C(O)C1O	5961.2	Standard polar	33892256
Biochanin A 7-(6-methylmalonylglucoside)	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)C(O)C(O)C1O	4144.0	Standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside)	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)C(O)C(O)C1O	4901.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Biochanin A 7-(6-methylmalonylglucoside),1TMS,isomer #1	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O)C1O	4526.6	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),1TMS,isomer #2	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4566.9	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),1TMS,isomer #3	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4551.5	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),1TMS,isomer #4	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4556.0	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),2TMS,isomer #1	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4371.5	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),2TMS,isomer #2	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4377.1	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),2TMS,isomer #3	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4382.3	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),2TMS,isomer #4	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4436.7	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),2TMS,isomer #5	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4462.5	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),2TMS,isomer #6	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4436.9	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),3TMS,isomer #1	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4305.5	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),3TMS,isomer #2	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4335.3	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),3TMS,isomer #3	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4305.3	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),3TMS,isomer #4	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4399.3	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),4TMS,isomer #1	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4278.8	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),1TBDMS,isomer #1	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O)C1O	4788.4	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),1TBDMS,isomer #2	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4831.0	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),1TBDMS,isomer #3	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4820.9	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),1TBDMS,isomer #4	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4820.4	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),2TBDMS,isomer #1	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4883.6	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),2TBDMS,isomer #2	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4891.4	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),2TBDMS,isomer #3	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4900.2	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),2TBDMS,isomer #4	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4906.2	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),2TBDMS,isomer #5	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4933.2	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),2TBDMS,isomer #6	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4912.2	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),3TBDMS,isomer #1	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5017.9	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),3TBDMS,isomer #2	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5045.4	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),3TBDMS,isomer #3	COC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5022.1	Semi standard non polar	33892256
Biochanin A 7-(6-methylmalonylglucoside),3TBDMS,isomer #4	COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(OC)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5058.4	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-(6-methylmalonylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-02cr-7690580000-12e9717e484c9d5f656b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-057r-5614029000-6b3d7ef017881e84b0e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS ("Biochanin A 7-(6-methylmalonylglucoside),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-14	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-(6-methylmalonylglucoside) 10V, Positive-QTOF	splash10-002r-0290480000-0eb8152a3a447a88074e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) 20V, Positive-QTOF	splash10-000i-0190000000-3b164be3f7358d4ed1bc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) 40V, Positive-QTOF	splash10-000i-1490000000-5a9771db655c861901cc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) 10V, Negative-QTOF	splash10-00l2-9550170000-11975fbd25c55b3aadd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) 20V, Negative-QTOF	splash10-001i-9380110000-e6295da9a258f0b20d07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) 40V, Negative-QTOF	splash10-001i-5390000000-eafad150bdf85e102faf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) 10V, Negative-QTOF	splash10-0032-3140910000-9b14f37b03a65a7843f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) 20V, Negative-QTOF	splash10-01qa-2050910000-04007a6468e9d81e386a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) 40V, Negative-QTOF	splash10-001l-2090000000-e2d8374c593497e333b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) 10V, Positive-QTOF	splash10-000i-0090330000-cd35e4ac0c45b35590cd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) 20V, Positive-QTOF	splash10-000i-0191000000-7ff9f8610f3f3b7bdbf0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biochanin A 7-(6-methylmalonylglucoside) 40V, Positive-QTOF	splash10-000l-9420100000-2f6226bd3a497c37f0d7	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002546

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751063

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Biochanin A 7-(6-methylmalonylglucoside) → 3,4,5-trihydroxy-6-{1-methoxy-1,3-dioxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propan-2-yl}oxane-2-carboxylic acid	details

Enzyme Details

2. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Biochanin A 7-(6-methylmalonylglucoside) → 3-methoxy-3-oxopropanoic acid	details
Biochanin A 7-(6-methylmalonylglucoside) → Methanol	details
Biochanin A 7-(6-methylmalonylglucoside) → Biochanin A 7-(6-malonylglucoside)	details

Showing metabocard for Biochanin A 7-(6-methylmalonylglucoside) (HMDB0030641)

MOL for HMDB0030641 (Biochanin A 7-(6-methylmalonylglucoside))

3D MOL for HMDB0030641 (Biochanin A 7-(6-methylmalonylglucoside))

3D SDF for HMDB0030641 (Biochanin A 7-(6-methylmalonylglucoside))

3D-SDF for HMDB0030641 (Biochanin A 7-(6-methylmalonylglucoside))

PDB for HMDB0030641 (Biochanin A 7-(6-methylmalonylglucoside))

3D PDB for HMDB0030641 (Biochanin A 7-(6-methylmalonylglucoside))

SMILES for HMDB0030641 (Biochanin A 7-(6-methylmalonylglucoside))

INCHI for HMDB0030641 (Biochanin A 7-(6-methylmalonylglucoside))

Structure for HMDB0030641 (Biochanin A 7-(6-methylmalonylglucoside))

3D Structure for HMDB0030641 (Biochanin A 7-(6-methylmalonylglucoside))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions