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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:39:44 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041741

Secondary Accession Numbers

HMDB41741

Metabolite Identification

Common Name

Glycitein 7-O-glucuronide

Description

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

Structure

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


  Mrv0541 02271201302D          

 33 36  0  0  0  0            999 V2000
    2.1096   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    2.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    3.3393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8917    3.8402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6062    3.4277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6061    2.6027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8917    2.1902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3206    2.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206    3.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    4.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    4.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    3.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  0  0  0  0
 27 12  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END

HMDB0041741
     RDKit          3D
Glycitein 7-O-glucuronide
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.0182   -3.8118   -2.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.7743   -1.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.6861   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.5964   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -0.5044   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -0.4207   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -1.3348   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    0.6657    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854    0.7819    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.4912   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313    0.5960   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1012    0.9939    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930    1.0953    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    1.2857    1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    1.1804    1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    1.6518    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.5691    0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.5248    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    0.4104    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.6580   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -0.7538   -0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    0.1402    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9508   -0.4740    1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042    0.0768    1.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1073   -0.9899    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758   -0.7455    2.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -2.3032    1.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    1.1014    0.6200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2355    2.3809    0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4953    0.8111   -0.8392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1077   -0.3773   -1.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    0.6843   -1.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5161    1.9381   -1.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -3.3453   -2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -4.2555   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -4.5652   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566   -2.3806   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.1750   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.3606   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0895    0.3210    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746    1.5994    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    1.4141    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    2.5123    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    1.2618    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    1.0062    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    0.5721    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -2.6331    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257    1.1348    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9330    2.9934    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779    1.6846   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   -0.2179   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    0.0233   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    2.3902   -0.6712 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 20  3  1  0
 32 22  1  0
 18  5  2  0
 15  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 22 45  1  1
 24 46  1  1
 27 47  1  0
 28 48  1  6
 29 49  1  0
 30 50  1  6
 31 51  1  0
 32 52  1  6
 33 53  1  0
M  END


  Mrv0541 02271201302D          

 33 36  0  0  0  0            999 V2000
    2.1096   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    2.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    3.3393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8917    3.8402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6062    3.4277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6061    2.6027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8917    2.1902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3206    2.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206    3.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    4.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    4.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    3.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  0  0  0  0
 27 12  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041741

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1

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

> <INCHI_KEY>
HVZUFDAWJOXFQU-SXFAUFNYSA-N

> <FORMULA>
C22H20O11

> <MOLECULAR_WEIGHT>
460.3876

> <EXACT_MASS>
460.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.21529055565159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.6249728903333336

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.962566509584432

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.816386432849185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827984483422

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
108.17699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041741
     RDKit          3D
Glycitein 7-O-glucuronide
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.0182   -3.8118   -2.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.7743   -1.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.6861   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.5964   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -0.5044   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -0.4207   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -1.3348   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    0.6657    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854    0.7819    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.4912   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313    0.5960   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1012    0.9939    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930    1.0953    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    1.2857    1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    1.1804    1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    1.6518    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.5691    0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.5248    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    0.4104    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.6580   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -0.7538   -0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    0.1402    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9508   -0.4740    1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042    0.0768    1.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1073   -0.9899    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758   -0.7455    2.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -2.3032    1.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    1.1014    0.6200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2355    2.3809    0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4953    0.8111   -0.8392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1077   -0.3773   -1.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    0.6843   -1.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5161    1.9381   -1.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -3.3453   -2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -4.2555   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -4.5652   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566   -2.3806   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.1750   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.3606   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0895    0.3210    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746    1.5994    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    1.4141    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    2.5123    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    1.2618    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    1.0062    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    0.5721    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -2.6331    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257    1.1348    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9330    2.9934    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779    1.6846   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   -0.2179   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    0.0233   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    2.3902   -0.6712 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 20  3  1  0
 32 22  1  0
 18  5  2  0
 15  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 22 45  1  1
 24 46  1  1
 27 47  1  0
 28 48  1  6
 29 49  1  0
 30 50  1  6
 31 51  1  0
 32 52  1  6
 33 53  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       3.938  -2.842   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.604  -2.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.604  -0.532   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.938   0.238   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.272  -0.532   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.272  -2.072   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.063  -2.072   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.063  -0.532   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.271   0.238   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.271   1.778   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.063   2.548   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.398   2.548   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.064   1.778   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.730   2.548   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.397   1.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.397   0.238   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.730  -0.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.064   0.238   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.398  -0.532   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.398  -2.072   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.605  -2.842   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.064   4.858   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.064   6.233   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.398   7.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.732   6.398   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.731   4.858   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.398   4.088   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.065   4.088   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.065   7.168   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.398   8.708   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.730   7.168   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.730   8.708   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.397   6.398   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   21                                                  
CONECT    7    8                                                            
CONECT    8    7    9   16                                                  
CONECT    9    3    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   15                                                       
CONECT   12   13   27                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   11   14   16                                                  
CONECT   16    8   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    6                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   12   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0041741
HETATM    1  C1  UNL     1       0.018  -3.812  -2.009  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.784  -2.774  -1.455  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.133  -1.686  -0.883  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.237  -1.596  -0.842  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.861  -0.504  -0.267  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.238  -0.421  -0.230  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.927  -1.335  -0.717  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.818   0.666   0.342  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.285   0.782   0.396  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.055   0.491  -0.711  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.431   0.596  -0.675  1.00  0.00           C  
HETATM   12  C10 UNL     1       8.101   0.994   0.462  1.00  0.00           C  
HETATM   13  O3  UNL     1       9.493   1.095   0.483  1.00  0.00           O  
HETATM   14  C11 UNL     1       7.338   1.286   1.571  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.954   1.180   1.535  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.006   1.652   0.869  1.00  0.00           C  
HETATM   17  O4  UNL     1       1.702   1.569   0.831  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.130   0.525   0.281  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.263   0.410   0.228  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.917  -0.658  -0.334  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.288  -0.754  -0.378  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.244   0.140   0.100  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.951  -0.474   1.081  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.104   0.077   1.514  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.107  -0.990   1.753  1.00  0.00           C  
HETATM   26  O7  UNL     1      -7.276  -0.745   2.165  1.00  0.00           O  
HETATM   27  O8  UNL     1      -5.782  -2.303   1.527  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.728   1.101   0.620  1.00  0.00           C  
HETATM   29  O9  UNL     1      -5.236   2.381   0.871  1.00  0.00           O  
HETATM   30  C21 UNL     1      -5.495   0.811  -0.839  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.108  -0.377  -1.248  1.00  0.00           O  
HETATM   32  C22 UNL     1      -4.028   0.684  -1.050  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.516   1.938  -1.460  1.00  0.00           O  
HETATM   34  H1  UNL     1       0.735  -3.345  -2.737  1.00  0.00           H  
HETATM   35  H2  UNL     1       0.623  -4.256  -1.180  1.00  0.00           H  
HETATM   36  H3  UNL     1      -0.616  -4.565  -2.523  1.00  0.00           H  
HETATM   37  H4  UNL     1       1.857  -2.381  -1.260  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.526   0.175  -1.615  1.00  0.00           H  
HETATM   39  H6  UNL     1       8.017   0.361  -1.563  1.00  0.00           H  
HETATM   40  H7  UNL     1      10.090   0.321   0.744  1.00  0.00           H  
HETATM   41  H8  UNL     1       7.875   1.599   2.465  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.373   1.414   2.418  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.519   2.512   1.322  1.00  0.00           H  
HETATM   44  H11 UNL     1      -0.791   1.262   0.681  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.734   1.006   0.561  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.917   0.572   2.499  1.00  0.00           H  
HETATM   47  H14 UNL     1      -5.710  -2.633   0.579  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.826   1.135   0.781  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.933   2.993   1.177  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.878   1.685  -1.409  1.00  0.00           H  
HETATM   51  H18 UNL     1      -6.872  -0.218  -1.856  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.880   0.023  -1.944  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.088   2.390  -0.671  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   37
CONECT    5    6   18   18
CONECT    6    7    7    8
CONECT    8    9   16   16
CONECT    9   10   10   15
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   40
CONECT   14   15   15   41
CONECT   15   42
CONECT   16   17   43
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   44
CONECT   20   21
CONECT   21   22
CONECT   22   23   32   45
CONECT   23   24
CONECT   24   25   28   46
CONECT   25   26   26   27
CONECT   27   47
CONECT   28   29   30   48
CONECT   29   49
CONECT   30   31   32   50
CONECT   31   51
CONECT   32   33   52
CONECT   33   53
END

HMDB0041741
     RDKit          3D
Glycitein 7-O-glucuronide
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.0182   -3.8118   -2.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -2.7743   -1.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -1.6861   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.5964   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -0.5044   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -0.4207   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -1.3348   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    0.6657    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2854    0.7819    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0551    0.4912   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313    0.5960   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1012    0.9939    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930    1.0953    0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    1.2857    1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539    1.1804    1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    1.6518    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    1.5691    0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.5248    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    0.4104    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.6580   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -0.7538   -0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    0.1402    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9508   -0.4740    1.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042    0.0768    1.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1073   -0.9899    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758   -0.7455    2.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -2.3032    1.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    1.1014    0.6200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2355    2.3809    0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4953    0.8111   -0.8392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1077   -0.3773   -1.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    0.6843   -1.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5161    1.9381   -1.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -3.3453   -2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -4.2555   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -4.5652   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566   -2.3806   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.1750   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.3606   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0895    0.3210    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746    1.5994    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    1.4141    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    2.5123    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    1.2618    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    1.0062    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    0.5721    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -2.6331    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257    1.1348    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9330    2.9934    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779    1.6846   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   -0.2179   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    0.0233   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    2.3902   -0.6712 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 20  3  1  0
 32 22  1  0
 18  5  2  0
 15  9  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 22 45  1  1
 24 46  1  1
 27 47  1  0
 28 48  1  6
 29 49  1  0
 30 50  1  6
 31 51  1  0
 32 52  1  6
 33 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₂H₂₀O₁₁

Average Molecular Weight

460.3876

Monoisotopic Molecular Weight

460.100561482

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1

InChI Identifier

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

InChI Key

HVZUFDAWJOXFQU-SXFAUFNYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-5-o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Pyranone
Phenol
Pyran
Hydroxy acid
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041741)

Organ

Liver (HMDB: HMDB0041741)
Kidney (HMDB: HMDB0041741)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041741)

Cellular substructure

Extracellular (HMDB: HMDB0041741)
Cytoplasm (HMDB: HMDB0041741)

Source

Endogenous

Endogenous (HMDB: HMDB0041741)

Plant

Plant (HMDB: HMDB0041741)

Exogenous

Food

Food (HMDB: HMDB0041741)

Exogenous (HMDB: HMDB0041741)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0041741)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.88 g/L	ALOGPS
logP	0.96	ALOGPS
logP	0.62	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.18 m³·mol⁻¹	ChemAxon
Polarizability	44.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.9	31661259
DarkChem	[M-H]-	204.044	31661259
DeepCCS	[M+H]+	200.563	30932474
DeepCCS	[M-H]-	198.739	30932474
DeepCCS	[M-2H]-	231.981	30932474
DeepCCS	[M+Na]+	206.169	30932474
AllCCS	[M+H]+	205.6	32859911
AllCCS	[M+H-H2O]+	203.3	32859911
AllCCS	[M+NH4]+	207.7	32859911
AllCCS	[M+Na]+	208.3	32859911
AllCCS	[M-H]-	202.1	32859911
AllCCS	[M+Na-2H]-	202.6	32859911
AllCCS	[M+HCOO]-	203.2	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.	5.01 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4726 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1623.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	212.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	120.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	91.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	318.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	367.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	464.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	661.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	332.7 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	1118.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	250.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	487.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	414.2 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	167.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycitein 7-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1	5216.5	Standard polar	33892256
Glycitein 7-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1	3846.0	Standard non polar	33892256
Glycitein 7-O-glucuronide	COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1	4454.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycitein 7-O-glucuronide,1TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4111.8	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,1TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4089.8	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,1TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4116.7	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,1TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4094.9	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,1TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4114.0	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3994.8	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	4001.2	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	3997.3	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	3970.4	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	3980.6	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3978.7	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	3950.5	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	3960.3	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3990.7	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	3984.9	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3946.0	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3943.2	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3926.7	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3939.2	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	3916.8	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	3937.1	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	3926.5	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3917.3	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3922.9	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	3907.9	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,4TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3925.7	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,4TMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3942.2	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,4TMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3941.7	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,4TMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	3931.3	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,4TMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3911.1	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,5TMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3951.1	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4348.5	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,1TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4345.3	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,1TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4376.4	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,1TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4412.9	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,1TBDMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4395.7	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4534.5	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TBDMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4560.3	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4513.8	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4455.6	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4469.0	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TBDMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4541.3	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TBDMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4477.0	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TBDMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4459.6	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TBDMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4558.6	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,2TBDMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4520.7	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TBDMS,isomer #1	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4693.0	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TBDMS,isomer #10	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4702.0	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TBDMS,isomer #2	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4677.6	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TBDMS,isomer #3	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4708.5	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TBDMS,isomer #4	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O	4598.2	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TBDMS,isomer #5	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4637.5	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TBDMS,isomer #6	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4598.8	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TBDMS,isomer #7	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4678.3	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TBDMS,isomer #8	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	4693.8	Semi standard non polar	33892256
Glycitein 7-O-glucuronide,3TBDMS,isomer #9	COC1=CC2=C(C=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	4601.8	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 - Glycitein 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9016500000-e5a1fda35748a072128d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycitein 7-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-03di-5302029000-c8ea82f0f9406623d725	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycitein 7-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 7-O-glucuronide 10V, Positive-QTOF	splash10-000l-0090800000-56d993420eb5684e188c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 7-O-glucuronide 20V, Positive-QTOF	splash10-00kr-0090000000-847b08c2b836f7071639	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 7-O-glucuronide 40V, Positive-QTOF	splash10-014r-1290000000-d37b2c3be2caee2462a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 7-O-glucuronide 10V, Negative-QTOF	splash10-0a59-1240900000-ae9655d9058221543b91	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 7-O-glucuronide 20V, Negative-QTOF	splash10-00lr-2291300000-e66a35961face22bb559	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 7-O-glucuronide 40V, Negative-QTOF	splash10-00lu-3190000000-b5e39e75e3cac1d1c61d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 7-O-glucuronide 10V, Positive-QTOF	splash10-000f-0030900000-483f197b2c696ef6eb74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 7-O-glucuronide 20V, Positive-QTOF	splash10-000i-0293200000-d78b8c0a7c79b2e7dd41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 7-O-glucuronide 40V, Positive-QTOF	splash10-0f79-3491200000-d44c1a06a02a1fd09444	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 7-O-glucuronide 10V, Negative-QTOF	splash10-0a4i-0000900000-3a5542f5c64e5b1e7a03	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 7-O-glucuronide 20V, Negative-QTOF	splash10-0api-3382900000-a841ef6ec5f68ec1b3ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 7-O-glucuronide 40V, Negative-QTOF	splash10-067i-6290100000-256b0ba2198ef0868e25	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029908

KNApSAcK ID

Not Available

Chemspider ID

30777631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45782894

PDB ID

Not Available

ChEBI ID

168844

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Glycitein 7-O-glucuronide (HMDB0041741)

MOL for HMDB0041741 (Glycitein 7-O-glucuronide)

3D MOL for HMDB0041741 (Glycitein 7-O-glucuronide)

3D SDF for HMDB0041741 (Glycitein 7-O-glucuronide)

3D-SDF for HMDB0041741 (Glycitein 7-O-glucuronide)

PDB for HMDB0041741 (Glycitein 7-O-glucuronide)

3D PDB for HMDB0041741 (Glycitein 7-O-glucuronide)

SMILES for HMDB0041741 (Glycitein 7-O-glucuronide)

INCHI for HMDB0041741 (Glycitein 7-O-glucuronide)

Structure for HMDB0041741 (Glycitein 7-O-glucuronide)

3D Structure for HMDB0041741 (Glycitein 7-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra