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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:52:52 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041215

Secondary Accession Numbers

HMDB41215

Metabolite Identification

Common Name

Betavulgarin glucoside

Description

Betavulgarin glucoside belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Betavulgarin glucoside has been detected, but not quantified in, root vegetables. This could make betavulgarin glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Betavulgarin glucoside.

Structure

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


  Mrv0541 05061312282D          

 34 38  0  0  0  0            999 V2000
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    2.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24  7  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  1  1  0  0  0  0
 29 22  1  0  0  0  0
 30  8  1  0  0  0  0
 30 13  1  0  0  0  0
 31  9  1  0  0  0  0
 31 14  1  0  0  0  0
 32  9  1  0  0  0  0
 32 21  1  0  0  0  0
 33 12  1  0  0  0  0
 33 23  1  0  0  0  0
 34 15  1  0  0  0  0
 34 23  1  0  0  0  0
M  END

HMDB0041215
     RDKit          3D
Betavulgarin glucoside
 56 60  0  0  0  0  0  0  0  0999 V2000
    5.0910   -2.5715   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -1.6954   -1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -0.4359   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.5949   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    1.8501   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    2.0750   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    1.0283    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    1.1958    0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    0.2079    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -1.0725    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -2.0880    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -3.3173    1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -4.2681    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -3.9981    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -2.7497    1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -1.8097    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.5951    0.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -0.0646    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -0.0007   -0.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    1.2269   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848    1.1027   -2.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    2.3434   -2.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768    1.6832   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659    2.8035   -0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544    1.9593    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544    1.7370    2.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    1.2050    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    2.0787    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -1.2825   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -2.4131   -0.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397   -0.2441   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    2.7428   -1.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364    1.9847   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666    0.6858   -2.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438   -2.2807   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -3.6364   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   -2.4718   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    3.0674    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    0.4523    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -3.5804    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -5.2176    2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -4.7125    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -2.5868    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -0.7969    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    1.9817   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    0.3415   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    0.8012   -2.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    2.2647   -3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.8081   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    2.8567   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505    3.0691    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    2.5667    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    0.9097    2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    1.8120    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    1.9488   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4672    2.5044   -3.6420 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 10 29  1  0
 29 30  2  0
 29 31  1  0
  5 32  1  0
 32 33  1  0
 33 34  1  0
 31  3  1  0
 34  4  1  0
 31  7  2  0
 16 11  1  0
 27 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 33 55  1  0
 33 56  1  0
M  END


  Mrv0541 05061312282D          

 34 38  0  0  0  0            999 V2000
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    2.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24  7  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  1  1  0  0  0  0
 29 22  1  0  0  0  0
 30  8  1  0  0  0  0
 30 13  1  0  0  0  0
 31  9  1  0  0  0  0
 31 14  1  0  0  0  0
 32  9  1  0  0  0  0
 32 21  1  0  0  0  0
 33 12  1  0  0  0  0
 33 23  1  0  0  0  0
 34 15  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041215

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-11(17(16)25)10-4-2-3-5-12(10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3

> <INCHI_KEY>
OJVQRMQOMTVQTL-UHFFFAOYSA-N

> <FORMULA>
C23H22O11

> <MOLECULAR_WEIGHT>
474.4142

> <EXACT_MASS>
474.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
45.35447096493208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methoxy-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.2314971416666666

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196080573366885

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200112853797036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923461920584

> <JCHEM_POLAR_SURFACE_AREA>
153.37

> <JCHEM_REFRACTIVITY>
112.09559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methoxy-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2H-[1,3]dioxolo[4,5-g]chromen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041215
     RDKit          3D
Betavulgarin glucoside
 56 60  0  0  0  0  0  0  0  0999 V2000
    5.0910   -2.5715   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -1.6954   -1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -0.4359   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.5949   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    1.8501   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    2.0750   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    1.0283    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    1.1958    0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    0.2079    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -1.0725    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -2.0880    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -3.3173    1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -4.2681    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -3.9981    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -2.7497    1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -1.8097    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.5951    0.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -0.0646    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -0.0007   -0.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    1.2269   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848    1.1027   -2.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    2.3434   -2.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768    1.6832   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659    2.8035   -0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544    1.9593    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544    1.7370    2.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    1.2050    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    2.0787    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -1.2825   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -2.4131   -0.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397   -0.2441   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    2.7428   -1.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364    1.9847   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666    0.6858   -2.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438   -2.2807   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -3.6364   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   -2.4718   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    3.0674    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    0.4523    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -3.5804    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -5.2176    2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -4.7125    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -2.5868    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -0.7969    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    1.9817   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    0.3415   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    0.8012   -2.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    2.2647   -3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.8081   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    2.8567   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505    3.0691    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    2.5667    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    0.9097    2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    1.8120    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    1.9488   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4672    2.5044   -3.6420 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 10 29  1  0
 29 30  2  0
 29 31  1  0
  5 32  1  0
 32 33  1  0
 33 34  1  0
 31  3  1  0
 34  4  1  0
 31  7  2  0
 16 11  1  0
 27 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 33 55  1  0
 33 56  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       4.924   9.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.260   6.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.260   8.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.926   5.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.926   9.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.926  13.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.554   5.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.592   8.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.592  12.853   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.259  13.623   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.926  15.163   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.925   8.233   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.259  15.163   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.591  13.623   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.591  10.543   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.925   3.613   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.459   3.907   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.459   6.399   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.592  11.313   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   12                                                       
CONECT    6   13   14                                                       
CONECT    7   15   24                                                       
CONECT    8   11   30                                                       
CONECT    9   31   32                                                       
CONECT   10    4   11   12                                                  
CONECT   11    8   10   17                                                  
CONECT   12    5   10   33                                                  
CONECT   13    6   16   30                                                  
CONECT   14    6   21   31                                                  
CONECT   15    7   18   34                                                  
CONECT   16   13   17   22                                                  
CONECT   17   11   16   25                                                  
CONECT   18   15   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   23   28                                                  
CONECT   21   14   22   32                                                  
CONECT   22   16   21   29                                                  
CONECT   23   20   33   34                                                  
CONECT   24    7                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29    1   22                                                       
CONECT   30    8   13                                                       
CONECT   31    9   14                                                       
CONECT   32    9   21                                                       
CONECT   33   12   23                                                       
CONECT   34   15   23                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0041215
HETATM    1  C1  UNL     1       5.091  -2.572  -1.329  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.192  -1.695  -1.977  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.015  -0.436  -1.435  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.825   0.595  -1.850  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.652   1.850  -1.312  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.661   2.075  -0.351  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.865   1.028   0.047  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.924   1.196   0.945  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.157   0.208   1.334  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.275  -1.072   0.836  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.376  -2.088   1.348  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.806  -3.317   1.791  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.060  -4.268   2.287  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.414  -3.998   2.351  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.876  -2.750   1.905  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.999  -1.810   1.412  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.439  -0.595   0.973  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.712  -0.065   0.899  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.104  -0.001  -0.438  1.00  0.00           O  
HETATM   20  C16 UNL     1      -3.484   1.227  -0.891  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.885   1.103  -2.350  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.281   2.343  -2.845  1.00  0.00           O  
HETATM   23  C18 UNL     1      -4.677   1.683  -0.053  1.00  0.00           C  
HETATM   24  O6  UNL     1      -5.266   2.803  -0.637  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.154   1.959   1.317  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.154   1.737   2.251  1.00  0.00           O  
HETATM   27  C20 UNL     1      -2.891   1.205   1.661  1.00  0.00           C  
HETATM   28  O8  UNL     1      -1.831   2.079   1.631  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.246  -1.282  -0.101  1.00  0.00           C  
HETATM   30  O9  UNL     1       2.408  -2.413  -0.591  1.00  0.00           O  
HETATM   31  C22 UNL     1       3.040  -0.244  -0.498  1.00  0.00           C  
HETATM   32  O10 UNL     1       5.552   2.743  -1.849  1.00  0.00           O  
HETATM   33  C23 UNL     1       6.436   1.985  -2.655  1.00  0.00           C  
HETATM   34  O11 UNL     1       5.867   0.686  -2.761  1.00  0.00           O  
HETATM   35  H1  UNL     1       5.144  -2.281  -0.263  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.763  -3.636  -1.367  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.120  -2.472  -1.777  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.534   3.067   0.066  1.00  0.00           H  
HETATM   39  H5  UNL     1       0.398   0.452   2.092  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.871  -3.580   1.760  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.334  -5.218   2.622  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.136  -4.712   2.733  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.939  -2.587   1.975  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.442  -0.797   1.362  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.691   1.982  -0.862  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.661   0.341  -2.509  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.966   0.801  -2.908  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.141   2.265  -3.313  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.354   0.808  -0.005  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.207   2.857  -0.412  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.951   3.069   1.349  1.00  0.00           H  
HETATM   52  H18 UNL     1      -5.538   2.567   2.634  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.006   0.910   2.749  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.194   1.812   0.953  1.00  0.00           H  
HETATM   55  H21 UNL     1       7.436   1.949  -2.177  1.00  0.00           H  
HETATM   56  H22 UNL     1       6.467   2.504  -3.642  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   34
CONECT    5    6    6   32
CONECT    6    7   38
CONECT    7    8   31   31
CONECT    8    9
CONECT    9   10   10   39
CONECT   10   11   29
CONECT   11   12   12   16
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17
CONECT   17   18
CONECT   18   19   27   44
CONECT   19   20
CONECT   20   21   23   45
CONECT   21   22   46   47
CONECT   22   48
CONECT   23   24   25   49
CONECT   24   50
CONECT   25   26   27   51
CONECT   26   52
CONECT   27   28   53
CONECT   28   54
CONECT   29   30   30   31
CONECT   32   33
CONECT   33   34   55   56
END

HMDB0041215
     RDKit          3D
Betavulgarin glucoside
 56 60  0  0  0  0  0  0  0  0999 V2000
    5.0910   -2.5715   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -1.6954   -1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -0.4359   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.5949   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    1.8501   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    2.0750   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    1.0283    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    1.1958    0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    0.2079    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -1.0725    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -2.0880    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -3.3173    1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -4.2681    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -3.9981    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -2.7497    1.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990   -1.8097    1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.5951    0.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -0.0646    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -0.0007   -0.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    1.2269   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848    1.1027   -2.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    2.3434   -2.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768    1.6832   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659    2.8035   -0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544    1.9593    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544    1.7370    2.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    1.2050    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    2.0787    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -1.2825   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -2.4131   -0.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397   -0.2441   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    2.7428   -1.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364    1.9847   -2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8666    0.6858   -2.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438   -2.2807   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -3.6364   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   -2.4718   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    3.0674    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    0.4523    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -3.5804    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -5.2176    2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -4.7125    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -2.5868    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -0.7969    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    1.9817   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    0.3415   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    0.8012   -2.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    2.2647   -3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.8081   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2070    2.8567   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505    3.0691    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    2.5667    2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    0.9097    2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    1.8120    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    1.9488   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4672    2.5044   -3.6420 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 10 29  1  0
 29 30  2  0
 29 31  1  0
  5 32  1  0
 32 33  1  0
 33 34  1  0
 31  3  1  0
 34  4  1  0
 31  7  2  0
 16 11  1  0
 27 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  6 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 33 55  1  0
 33 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₁₁

Average Molecular Weight

474.4142

Monoisotopic Molecular Weight

474.116211546

IUPAC Name

9-methoxy-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

Traditional Name

9-methoxy-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2H-[1,3]dioxolo[4,5-g]chromen-8-one

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-11(17(16)25)10-4-2-3-5-12(10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3

InChI Key

OJVQRMQOMTVQTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Pyran
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041215)
Cytoplasm (HMDB: HMDB0041215)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041215)

Source

Exogenous

Food

Food (HMDB: HMDB0041215)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0041215)

Not Available

Nutrient (HMDB: HMDB0041215)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	259 - 261 °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	0.71 g/L	ALOGPS
logP	0.78	ALOGPS
logP	0.23	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.1 m³·mol⁻¹	ChemAxon
Polarizability	45.35 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	209.656	31661259
DarkChem	[M-H]-	205.608	31661259
DeepCCS	[M+H]+	198.63	30932474
DeepCCS	[M-H]-	196.235	30932474
DeepCCS	[M-2H]-	229.185	30932474
DeepCCS	[M+Na]+	204.543	30932474
AllCCS	[M+H]+	208.4	32859911
AllCCS	[M+H-H2O]+	206.2	32859911
AllCCS	[M+NH4]+	210.5	32859911
AllCCS	[M+Na]+	211.1	32859911
AllCCS	[M-H]-	205.9	32859911
AllCCS	[M+Na-2H]-	206.4	32859911
AllCCS	[M+HCOO]-	207.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Betavulgarin glucoside	COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O	4516.2	Standard polar	33892256
Betavulgarin glucoside	COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O	3841.0	Standard non polar	33892256
Betavulgarin glucoside	COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O	4339.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Betavulgarin glucoside,1TMS,isomer #1	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)=CO2	3979.0	Semi standard non polar	33892256
Betavulgarin glucoside,1TMS,isomer #2	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=CO2	3944.3	Semi standard non polar	33892256
Betavulgarin glucoside,1TMS,isomer #3	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=CO2	3925.4	Semi standard non polar	33892256
Betavulgarin glucoside,1TMS,isomer #4	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=CO2	3959.4	Semi standard non polar	33892256
Betavulgarin glucoside,2TMS,isomer #1	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)=CO2	3863.8	Semi standard non polar	33892256
Betavulgarin glucoside,2TMS,isomer #2	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)=CO2	3841.7	Semi standard non polar	33892256
Betavulgarin glucoside,2TMS,isomer #3	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)=CO2	3871.9	Semi standard non polar	33892256
Betavulgarin glucoside,2TMS,isomer #4	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=CO2	3837.8	Semi standard non polar	33892256
Betavulgarin glucoside,2TMS,isomer #5	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=CO2	3853.5	Semi standard non polar	33892256
Betavulgarin glucoside,2TMS,isomer #6	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CO2	3858.3	Semi standard non polar	33892256
Betavulgarin glucoside,3TMS,isomer #1	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=CO2	3787.0	Semi standard non polar	33892256
Betavulgarin glucoside,3TMS,isomer #2	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=CO2	3826.4	Semi standard non polar	33892256
Betavulgarin glucoside,3TMS,isomer #3	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CO2	3796.8	Semi standard non polar	33892256
Betavulgarin glucoside,3TMS,isomer #4	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CO2	3798.3	Semi standard non polar	33892256
Betavulgarin glucoside,4TMS,isomer #1	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CO2	3780.9	Semi standard non polar	33892256
Betavulgarin glucoside,1TBDMS,isomer #1	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)=CO2	4167.8	Semi standard non polar	33892256
Betavulgarin glucoside,1TBDMS,isomer #2	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=CO2	4173.9	Semi standard non polar	33892256
Betavulgarin glucoside,1TBDMS,isomer #3	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=CO2	4147.2	Semi standard non polar	33892256
Betavulgarin glucoside,1TBDMS,isomer #4	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=CO2	4186.2	Semi standard non polar	33892256
Betavulgarin glucoside,2TBDMS,isomer #1	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=CO2	4248.0	Semi standard non polar	33892256
Betavulgarin glucoside,2TBDMS,isomer #2	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=CO2	4242.5	Semi standard non polar	33892256
Betavulgarin glucoside,2TBDMS,isomer #3	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=CO2	4252.5	Semi standard non polar	33892256
Betavulgarin glucoside,2TBDMS,isomer #4	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=CO2	4242.9	Semi standard non polar	33892256
Betavulgarin glucoside,2TBDMS,isomer #5	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=CO2	4259.2	Semi standard non polar	33892256
Betavulgarin glucoside,2TBDMS,isomer #6	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=CO2	4269.1	Semi standard non polar	33892256
Betavulgarin glucoside,3TBDMS,isomer #1	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=CO2	4357.0	Semi standard non polar	33892256
Betavulgarin glucoside,3TBDMS,isomer #2	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=CO2	4395.2	Semi standard non polar	33892256
Betavulgarin glucoside,3TBDMS,isomer #3	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=CO2	4364.5	Semi standard non polar	33892256
Betavulgarin glucoside,3TBDMS,isomer #4	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OC(CO)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)=CO2	4354.4	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 - Betavulgarin glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9303600000-62e96e465f10a9e68767	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgarin glucoside GC-MS (3 TMS) - 70eV, Positive	splash10-004i-1244119000-3ac8717e72784a823475	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgarin glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgarin glucoside 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 - Betavulgarin glucoside 10V, Positive-QTOF	splash10-03fr-0047900000-8760d2e6a4b4a4884215	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin glucoside 20V, Positive-QTOF	splash10-03dj-1189100000-0ac7b3e3b74c9251dbbc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin glucoside 40V, Positive-QTOF	splash10-02ua-2292000000-4c936b733f44fda7895e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin glucoside 10V, Negative-QTOF	splash10-0229-0105900000-d15df5fab1605096366d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin glucoside 20V, Negative-QTOF	splash10-03di-2249400000-f348b133350eeba46b27	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin glucoside 40V, Negative-QTOF	splash10-0006-9233000000-33165c7aaeff2c6a4604	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin glucoside 10V, Negative-QTOF	splash10-03k9-0009500000-dde1bb2b68ac16e912ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin glucoside 20V, Negative-QTOF	splash10-03di-2119800000-555a15c6c60df26cc298	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin glucoside 40V, Negative-QTOF	splash10-01po-9154600000-6c30db3d765c8a9d9308	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin glucoside 10V, Positive-QTOF	splash10-03di-0009000000-fbd933023572de11abf0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin glucoside 20V, Positive-QTOF	splash10-03di-1319600000-66f3adbe35f434ad23b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin glucoside 40V, Positive-QTOF	splash10-03dj-5219100000-05a02c9979c71453874f	2021-09-23	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

FDB021114

KNApSAcK ID

C00054341

Chemspider ID

74886493

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753071

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Betavulgarin glucoside (HMDB0041215)

MOL for HMDB0041215 (Betavulgarin glucoside)

3D MOL for HMDB0041215 (Betavulgarin glucoside)

3D SDF for HMDB0041215 (Betavulgarin glucoside)

3D-SDF for HMDB0041215 (Betavulgarin glucoside)

PDB for HMDB0041215 (Betavulgarin glucoside)

3D PDB for HMDB0041215 (Betavulgarin glucoside)

SMILES for HMDB0041215 (Betavulgarin glucoside)

INCHI for HMDB0041215 (Betavulgarin glucoside)

Structure for HMDB0041215 (Betavulgarin glucoside)

3D Structure for HMDB0041215 (Betavulgarin glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra