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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:52:48 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041214

Secondary Accession Numbers

HMDB41214

Metabolite Identification

Common Name

Betavulgarin xyloside

Description

Betavulgarin xyloside 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 xyloside has been detected, but not quantified in, root vegetables. This could make betavulgarin xyloside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Betavulgarin xyloside.

Structure

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


  Mrv0541 05061312282D          

 32 36  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
    5.4957    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
    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
    5.4957    7.2979    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
    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
    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
    5.4957    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
    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
    6.2102    6.0604    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
  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  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 12  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  1  1  0  0  0  0
 27 21  1  0  0  0  0
 28  7  1  0  0  0  0
 28 14  1  0  0  0  0
 29  8  1  0  0  0  0
 29 22  1  0  0  0  0
 30  9  1  0  0  0  0
 30 15  1  0  0  0  0
 31  9  1  0  0  0  0
 31 20  1  0  0  0  0
 32 13  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0041214
     RDKit          3D
Betavulgarin xyloside
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8143   -0.1960   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    0.2717   -0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -0.3674    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -1.3599    1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -1.9915    2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -1.6386    2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -0.6450    1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -0.3029    2.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    0.6343    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.3090    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    2.3459   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    3.5654   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    4.5573   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    4.3603   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    3.1379   -1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    2.1340   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    0.9033   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    0.4799   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -0.6464   -1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -1.6881   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -2.3510   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -2.9170    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082   -1.1969   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -1.5177    0.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133    0.0009   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    1.0088    0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.9782    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    1.5644   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -0.0133    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874   -2.9290    3.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -3.1636    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8172   -1.9230    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    0.6174   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -0.7481   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324   -0.9418   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -2.1346    3.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    0.9093    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    3.6922   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    5.4970   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    5.0991   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    2.9880   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    1.2049   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -2.4103   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -1.2644   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -3.0618   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -3.2832    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498   -0.9553   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -1.0466    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -0.3059    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    1.0685   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672   -3.9484    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -3.3800    2.8503 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
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 10 27  1  0
 27 28  2  0
 27 29  1  0
  5 30  1  0
 30 31  1  0
 31 32  1  0
 29  3  1  0
 32  4  1  0
 29  7  2  0
 16 11  1  0
 25 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 31 51  1  0
 31 52  1  0
M  END


  Mrv0541 05061312282D          

 32 36  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
    5.4957    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
    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
    5.4957    7.2979    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
    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
    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
    5.4957    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
    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
    6.2102    6.0604    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
  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  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 12  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  1  1  0  0  0  0
 27 21  1  0  0  0  0
 28  7  1  0  0  0  0
 28 14  1  0  0  0  0
 29  8  1  0  0  0  0
 29 22  1  0  0  0  0
 30  9  1  0  0  0  0
 30 15  1  0  0  0  0
 31  9  1  0  0  0  0
 31 20  1  0  0  0  0
 32 13  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041214

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O10/c1-27-21-16-14(6-15-20(21)31-9-30-15)28-7-11(17(16)24)10-4-2-3-5-13(10)32-22-19(26)18(25)12(23)8-29-22/h2-7,12,18-19,22-23,25-26H,8-9H2,1H3

> <INCHI_KEY>
BKTIRNZJQRNCKX-UHFFFAOYSA-N

> <FORMULA>
C22H20O10

> <MOLECULAR_WEIGHT>
444.3882

> <EXACT_MASS>
444.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.71883860417432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8618320836666673

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.39974522164125

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.234989974970624

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985081627953

> <JCHEM_POLAR_SURFACE_AREA>
133.14000000000001

> <JCHEM_REFRACTIVITY>
106.13309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041214
     RDKit          3D
Betavulgarin xyloside
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8143   -0.1960   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    0.2717   -0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -0.3674    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -1.3599    1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -1.9915    2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -1.6386    2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -0.6450    1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -0.3029    2.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    0.6343    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.3090    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    2.3459   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    3.5654   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    4.5573   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    4.3603   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    3.1379   -1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    2.1340   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    0.9033   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    0.4799   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -0.6464   -1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -1.6881   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -2.3510   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -2.9170    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082   -1.1969   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -1.5177    0.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133    0.0009   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    1.0088    0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.9782    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    1.5644   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -0.0133    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874   -2.9290    3.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -3.1636    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8172   -1.9230    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    0.6174   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -0.7481   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324   -0.9418   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -2.1346    3.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    0.9093    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    3.6922   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    5.4970   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    5.0991   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    2.9880   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    1.2049   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -2.4103   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -1.2644   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -3.0618   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -3.2832    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498   -0.9553   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -1.0466    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -0.3059    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    1.0685   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672   -3.9484    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -3.3800    2.8503 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
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 10 27  1  0
 27 28  2  0
 27 29  1  0
  5 30  1  0
 30 31  1  0
 31 32  1  0
 29  3  1  0
 32  4  1  0
 29  7  2  0
 16 11  1  0
 25 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 31 51  1  0
 31 52  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      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.592  12.853   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      10.259  13.623   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.592   8.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   4.383   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       8.925  12.853   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.259  15.163   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.925   8.233   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.591  13.623   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.591  10.543   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.925   3.613   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.592  11.313   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.459   3.907   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.459   6.399   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   13                                                       
CONECT    6   14   15                                                       
CONECT    7   11   28                                                       
CONECT    8   12   29                                                       
CONECT    9   30   31                                                       
CONECT   10    4   11   13                                                  
CONECT   11    7   10   17                                                  
CONECT   12    8   18   23                                                  
CONECT   13    5   10   32                                                  
CONECT   14    6   16   28                                                  
CONECT   15    6   20   30                                                  
CONECT   16   14   17   21                                                  
CONECT   17   11   16   24                                                  
CONECT   18   12   19   25                                                  
CONECT   19   18   22   26                                                  
CONECT   20   15   21   31                                                  
CONECT   21   16   20   27                                                  
CONECT   22   19   29   32                                                  
CONECT   23   12                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27    1   21                                                       
CONECT   28    7   14                                                       
CONECT   29    8   22                                                       
CONECT   30    9   15                                                       
CONECT   31    9   20                                                       
CONECT   32   13   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0041214
HETATM    1  C1  UNL     1       4.814  -0.196  -1.514  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.724   0.272  -0.181  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.947  -0.367   0.774  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.538  -1.360   1.523  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.755  -1.992   2.474  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.431  -1.639   2.662  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.831  -0.645   1.914  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.580  -0.303   2.084  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.024   0.634   1.395  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.683   1.309   0.432  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.072   2.346  -0.349  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.669   3.565  -0.577  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.080   4.557  -1.323  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.157   4.360  -1.883  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.780   3.138  -1.668  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.195   2.134  -0.918  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.765   0.903  -0.672  1.00  0.00           O  
HETATM   18  C15 UNL     1      -3.009   0.480  -1.136  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.766  -0.646  -1.950  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.402  -1.688  -1.074  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.713  -2.351  -0.652  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.564  -2.917   0.628  1.00  0.00           O  
HETATM   23  C18 UNL     1      -4.708  -1.197  -0.514  1.00  0.00           C  
HETATM   24  O6  UNL     1      -5.763  -1.518   0.319  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.913   0.001  -0.014  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.843   1.009   0.252  1.00  0.00           O  
HETATM   27  C20 UNL     1       2.016   0.978   0.218  1.00  0.00           C  
HETATM   28  O8  UNL     1       2.707   1.564  -0.649  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.624  -0.013   0.960  1.00  0.00           C  
HETATM   30  O9  UNL     1       4.587  -2.929   3.070  1.00  0.00           O  
HETATM   31  C22 UNL     1       5.738  -3.164   2.278  1.00  0.00           C  
HETATM   32  O10 UNL     1       5.817  -1.923   1.564  1.00  0.00           O  
HETATM   33  H1  UNL     1       4.976   0.617  -2.253  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.873  -0.748  -1.729  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.632  -0.942  -1.538  1.00  0.00           H  
HETATM   36  H4  UNL     1       1.820  -2.135   3.406  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.059   0.909   1.543  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.660   3.692  -0.115  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.575   5.497  -1.480  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.673   5.099  -2.479  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.759   2.988  -2.113  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.528   1.205  -1.759  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.712  -2.410  -1.550  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.883  -1.264  -0.195  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.068  -3.062  -1.401  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.423  -3.283   0.941  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.150  -0.955  -1.521  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.602  -1.047   0.063  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.357  -0.306   0.874  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.437   1.068  -0.551  1.00  0.00           H  
HETATM   51  H19 UNL     1       5.467  -3.948   1.533  1.00  0.00           H  
HETATM   52  H20 UNL     1       6.638  -3.380   2.850  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   32
CONECT    5    6    6   30
CONECT    6    7   36
CONECT    7    8   29   29
CONECT    8    9
CONECT    9   10   10   37
CONECT   10   11   27
CONECT   11   12   12   16
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17
CONECT   17   18
CONECT   18   19   25   42
CONECT   19   20
CONECT   20   21   43   44
CONECT   21   22   23   45
CONECT   22   46
CONECT   23   24   25   47
CONECT   24   48
CONECT   25   26   49
CONECT   26   50
CONECT   27   28   28   29
CONECT   30   31
CONECT   31   32   51   52
END

HMDB0041214
     RDKit          3D
Betavulgarin xyloside
 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8143   -0.1960   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    0.2717   -0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -0.3674    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -1.3599    1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -1.9915    2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -1.6386    2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -0.6450    1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -0.3029    2.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    0.6343    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.3090    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    2.3459   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685    3.5654   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    4.5573   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    4.3603   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    3.1379   -1.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    2.1340   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    0.9033   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    0.4799   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -0.6464   -1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -1.6881   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -2.3510   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -2.9170    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082   -1.1969   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -1.5177    0.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133    0.0009   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    1.0088    0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.9782    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    1.5644   -0.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -0.0133    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874   -2.9290    3.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -3.1636    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8172   -1.9230    1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    0.6174   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728   -0.7481   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324   -0.9418   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -2.1346    3.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    0.9093    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    3.6922   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    5.4970   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    5.0991   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    2.9880   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    1.2049   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -2.4103   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -1.2644   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -3.0618   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -3.2832    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498   -0.9553   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017   -1.0466    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -0.3059    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    1.0685   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672   -3.9484    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -3.3800    2.8503 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
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 10 27  1  0
 27 28  2  0
 27 29  1  0
  5 30  1  0
 30 31  1  0
 31 32  1  0
 29  3  1  0
 32  4  1  0
 29  7  2  0
 16 11  1  0
 25 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 31 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₁₀

Average Molecular Weight

444.3882

Monoisotopic Molecular Weight

444.10564686

IUPAC Name

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

Traditional Name

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

CAS Registry Number

160485-40-5

SMILES

COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OCC(O)C(O)C1O

InChI Identifier

InChI=1S/C22H20O10/c1-27-21-16-14(6-15-20(21)31-9-30-15)28-7-11(17(16)24)10-4-2-3-5-13(10)32-22-19(26)18(25)12(23)8-29-22/h2-7,12,18-19,22-23,25-26H,8-9H2,1H3

InChI Key

BKTIRNZJQRNCKX-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
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
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041214)
Cytoplasm (HMDB: HMDB0041214)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041214)

Source

Exogenous

Food

Food (HMDB: HMDB0041214)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0041214)

Not Available

Nutrient (HMDB: HMDB0041214)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	144 - 146 °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	0.58 g/L	ALOGPS
logP	0.99	ALOGPS
logP	0.86	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.13 m³·mol⁻¹	ChemAxon
Polarizability	42.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	198.954	31661259
DarkChem	[M-H]-	196.512	31661259
DeepCCS	[M+H]+	190.03	30932474
DeepCCS	[M-H]-	187.634	30932474
DeepCCS	[M-2H]-	221.204	30932474
DeepCCS	[M+Na]+	196.169	30932474
AllCCS	[M+H]+	202.6	32859911
AllCCS	[M+H-H2O]+	200.1	32859911
AllCCS	[M+NH4]+	204.9	32859911
AllCCS	[M+Na]+	205.6	32859911
AllCCS	[M-H]-	201.0	32859911
AllCCS	[M+Na-2H]-	201.2	32859911
AllCCS	[M+HCOO]-	201.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Betavulgarin xyloside	COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OCC(O)C(O)C1O	4404.2	Standard polar	33892256
Betavulgarin xyloside	COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OCC(O)C(O)C1O	3624.0	Standard non polar	33892256
Betavulgarin xyloside	COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OCC(O)C(O)C1O	4059.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Betavulgarin xyloside,1TMS,isomer #1	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(O[Si](C)(C)C)C(O)C1O)=CO2	3721.1	Semi standard non polar	33892256
Betavulgarin xyloside,1TMS,isomer #2	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(O)C(O[Si](C)(C)C)C1O)=CO2	3695.1	Semi standard non polar	33892256
Betavulgarin xyloside,1TMS,isomer #3	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(O)C(O)C1O[Si](C)(C)C)=CO2	3721.6	Semi standard non polar	33892256
Betavulgarin xyloside,2TMS,isomer #1	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=CO2	3620.3	Semi standard non polar	33892256
Betavulgarin xyloside,2TMS,isomer #2	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=CO2	3647.6	Semi standard non polar	33892256
Betavulgarin xyloside,2TMS,isomer #3	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CO2	3626.5	Semi standard non polar	33892256
Betavulgarin xyloside,3TMS,isomer #1	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=CO2	3604.3	Semi standard non polar	33892256
Betavulgarin xyloside,1TBDMS,isomer #1	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O)=CO2	3953.0	Semi standard non polar	33892256
Betavulgarin xyloside,1TBDMS,isomer #2	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O)=CO2	3922.3	Semi standard non polar	33892256
Betavulgarin xyloside,1TBDMS,isomer #3	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(O)C(O)C1O[Si](C)(C)C(C)(C)C)=CO2	3951.6	Semi standard non polar	33892256
Betavulgarin xyloside,2TBDMS,isomer #1	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=CO2	4030.9	Semi standard non polar	33892256
Betavulgarin xyloside,2TBDMS,isomer #2	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=CO2	4067.0	Semi standard non polar	33892256
Betavulgarin xyloside,2TBDMS,isomer #3	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=CO2	4032.2	Semi standard non polar	33892256
Betavulgarin xyloside,3TBDMS,isomer #1	COC1=C2OCOC2=CC2=C1C(=O)C(C1=CC=CC=C1OC1OCC(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	4193.7	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 xyloside GC-MS (Non-derivatized) - 70eV, Positive	splash10-01u0-8207900000-660f426b0bce9e08be74	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgarin xyloside GC-MS (3 TMS) - 70eV, Positive	splash10-0002-2122029000-91b0c10954b239312585	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgarin xyloside 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 xyloside 10V, Positive-QTOF	splash10-03dj-0037900000-6297a96d344da433c207	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin xyloside 20V, Positive-QTOF	splash10-03dj-1198100000-698d95160bdfcf4be794	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin xyloside 40V, Positive-QTOF	splash10-02u1-1291000000-74121d29cef66585181e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin xyloside 10V, Negative-QTOF	splash10-01ox-2015900000-54adac9fe1b8f858f967	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin xyloside 20V, Negative-QTOF	splash10-03di-1149300000-083ba90187eeafe094cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin xyloside 40V, Negative-QTOF	splash10-0006-9121000000-2187910e85782ca2f807	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin xyloside 10V, Negative-QTOF	splash10-03di-0009300000-91c0ed53c622acaac1fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin xyloside 20V, Negative-QTOF	splash10-03di-7329100000-e89ccc60baf0bc740536	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin xyloside 40V, Negative-QTOF	splash10-03ed-6294400000-d793ad99500db60965ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin xyloside 10V, Positive-QTOF	splash10-03di-0009200000-4236d5d402a209f6be3d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin xyloside 20V, Positive-QTOF	splash10-03di-1029100000-cb9f328125929b8e3cdf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgarin xyloside 40V, Positive-QTOF	splash10-03xs-6459000000-22f294b823dfffb01ff1	2021-09-24	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

FDB021113

KNApSAcK ID

C00054342

Chemspider ID

74886492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753070

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 xyloside (HMDB0041214)

MOL for HMDB0041214 (Betavulgarin xyloside)

3D MOL for HMDB0041214 (Betavulgarin xyloside)

3D SDF for HMDB0041214 (Betavulgarin xyloside)

3D-SDF for HMDB0041214 (Betavulgarin xyloside)

PDB for HMDB0041214 (Betavulgarin xyloside)

3D PDB for HMDB0041214 (Betavulgarin xyloside)

SMILES for HMDB0041214 (Betavulgarin xyloside)

INCHI for HMDB0041214 (Betavulgarin xyloside)

Structure for HMDB0041214 (Betavulgarin xyloside)

3D Structure for HMDB0041214 (Betavulgarin xyloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra