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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:24:09 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033651

Secondary Accession Numbers

HMDB33651

Metabolite Identification

Common Name

Genistein 4'-rhamnoside

Description

Genistein 4'-rhamnoside 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. Genistein 4'-rhamnoside has been detected, but not quantified in, fruits. This could make genistein 4'-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Genistein 4'-rhamnoside.

Structure

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


  Mrv0541 05061307162D          

 30 33  0  0  0  0            999 V2000
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  8  1  0  0  0  0
 28 15  1  0  0  0  0
 29  9  1  0  0  0  0
 29 21  1  0  0  0  0
 30 12  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0033651
     RDKit          3D
Genistein 4'-rhamnoside
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.6109   -0.7519    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785    0.2432    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -0.2545    1.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -0.4531    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227   -1.0571    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -0.6731    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.5232   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    0.8852   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0811    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.4875    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    1.7753    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    2.1915    0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    1.3496    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    1.8156    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067    0.9906   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3183    1.4714   -0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449   -0.2968   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456   -0.8257   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -2.1193   -0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    0.0410   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -0.4002   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -1.5528   -0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -1.1237    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.4761    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -1.2446   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -1.8161   -1.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -0.2361   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094    0.4716   -2.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499    0.8006   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9123    1.0854   -0.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4750   -0.3270    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970   -1.6779    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0304   -1.0382    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    1.0924    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.5226   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.2338   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    1.8215   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    2.4607    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754    2.8576    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8392    1.3470    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -0.9463   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -2.7036   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -1.7429    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -2.4461    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -2.0006   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811   -1.8574   -2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094   -0.7347   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    0.9821   -2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    1.7647   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2647    1.4606    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  2  1  0
 24  6  1  0
 21 10  1  0
 20 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
M  END


  Mrv0541 05061307162D          

 30 33  0  0  0  0            999 V2000
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  8  1  0  0  0  0
 28 15  1  0  0  0  0
 29  9  1  0  0  0  0
 29 21  1  0  0  0  0
 30 12  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033651

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=CC=C(C=C2)C2=COC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-12-4-2-10(3-5-12)13-8-28-15-7-11(22)6-14(23)16(15)18(13)25/h2-9,17,19-24,26-27H,1H3

> <INCHI_KEY>
ALDGJOZWDGSBIY-UHFFFAOYSA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.3781

> <EXACT_MASS>
416.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.38380441303357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4H-chromen-4-one

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.8557142630000003

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.288272922828144

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.608351308486567

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003585840687

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
102.28359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033651
     RDKit          3D
Genistein 4'-rhamnoside
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.6109   -0.7519    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785    0.2432    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -0.2545    1.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -0.4531    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227   -1.0571    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -0.6731    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.5232   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    0.8852   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0811    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.4875    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    1.7753    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    2.1915    0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    1.3496    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    1.8156    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067    0.9906   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3183    1.4714   -0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449   -0.2968   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456   -0.8257   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -2.1193   -0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    0.0410   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -0.4002   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -1.5528   -0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -1.1237    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.4761    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -1.2446   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -1.8161   -1.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -0.2361   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094    0.4716   -2.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499    0.8006   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9123    1.0854   -0.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4750   -0.3270    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970   -1.6779    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0304   -1.0382    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    1.0924    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.5226   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.2338   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    1.8215   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    2.4607    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754    2.8576    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8392    1.3470    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -0.9463   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -2.7036   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -1.7429    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -2.4461    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -2.0006   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811   -1.8574   -2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094   -0.7347   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    0.9821   -2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    1.7647   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2647    1.4606    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  2  1  0
 24  6  1  0
 21 10  1  0
 20 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  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      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6   11   14                                                       
CONECT    7   11   15                                                       
CONECT    8   13   28                                                       
CONECT    9    1   17   29                                                  
CONECT   10    2    3   13                                                  
CONECT   11    6    7   22                                                  
CONECT   12    4    5   30                                                  
CONECT   13    8   10   18                                                  
CONECT   14    6   16   23                                                  
CONECT   15    7   16   28                                                  
CONECT   16   14   15   18                                                  
CONECT   17    9   19   24                                                  
CONECT   18   13   16   25                                                  
CONECT   19   17   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   29   30                                                  
CONECT   22   11                                                            
CONECT   23   14                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28    8   15                                                       
CONECT   29    9   21                                                       
CONECT   30   12   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0033651
HETATM    1  C1  UNL     1      -6.611  -0.752   1.112  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.478   0.243   0.954  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.257  -0.254   1.322  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.389  -0.453   0.222  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.223  -1.057   0.633  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.931  -0.673   0.556  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.577   0.523  -0.013  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.760   0.885  -0.074  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.759   0.081   0.421  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.164   0.487   0.345  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.510   1.775   0.684  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.751   2.192   0.635  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.704   1.350   0.246  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.992   1.816   0.205  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.007   0.991  -0.187  1.00  0.00           C  
HETATM   16  O4  UNL     1       9.318   1.471  -0.227  1.00  0.00           O  
HETATM   17  C13 UNL     1       7.745  -0.297  -0.539  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.446  -0.826  -0.515  1.00  0.00           C  
HETATM   19  O5  UNL     1       6.254  -2.119  -0.878  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.445   0.041  -0.112  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.156  -0.400  -0.063  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.785  -1.553  -0.359  1.00  0.00           O  
HETATM   23  C17 UNL     1       1.406  -1.124   0.994  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.070  -1.476   1.051  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.185  -1.245  -0.788  1.00  0.00           C  
HETATM   26  O7  UNL     1      -3.421  -1.816  -1.773  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.126  -0.236  -1.461  1.00  0.00           C  
HETATM   28  O8  UNL     1      -4.409   0.472  -2.449  1.00  0.00           O  
HETATM   29  C21 UNL     1      -5.550   0.801  -0.433  1.00  0.00           C  
HETATM   30  O9  UNL     1      -6.912   1.085  -0.686  1.00  0.00           O  
HETATM   31  H1  UNL     1      -7.475  -0.327   1.666  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.297  -1.678   1.589  1.00  0.00           H  
HETATM   33  H3  UNL     1      -7.030  -1.038   0.106  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.720   1.092   1.655  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.162   0.523  -0.251  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.280   1.234  -0.434  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.049   1.821  -0.518  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.736   2.461   1.000  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.175   2.858   0.494  1.00  0.00           H  
HETATM   40  H10 UNL     1       9.839   1.347   0.652  1.00  0.00           H  
HETATM   41  H11 UNL     1       8.543  -0.946  -0.847  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.502  -2.704  -0.948  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.196  -1.743   1.377  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.139  -2.446   1.519  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.824  -2.001  -0.328  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.981  -1.857  -2.598  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.009  -0.735  -1.894  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.034   0.982  -2.995  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.023   1.765  -0.562  1.00  0.00           H  
HETATM   50  H20 UNL     1      -7.265   1.461   0.154  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   29   34
CONECT    3    4
CONECT    4    5   25   35
CONECT    5    6
CONECT    6    7    7   24
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10   23
CONECT   10   11   11   21
CONECT   11   12   38
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   39
CONECT   15   16   17   17
CONECT   16   40
CONECT   17   18   41
CONECT   18   19   20   20
CONECT   19   42
CONECT   20   21
CONECT   21   22   22
CONECT   23   24   24   43
CONECT   24   44
CONECT   25   26   27   45
CONECT   26   46
CONECT   27   28   29   47
CONECT   28   48
CONECT   29   30   49
CONECT   30   50
END

HMDB0033651
     RDKit          3D
Genistein 4'-rhamnoside
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.6109   -0.7519    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785    0.2432    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -0.2545    1.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -0.4531    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227   -1.0571    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -0.6731    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.5232   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    0.8852   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0811    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.4875    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    1.7753    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    2.1915    0.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    1.3496    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    1.8156    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067    0.9906   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3183    1.4714   -0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449   -0.2968   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456   -0.8257   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -2.1193   -0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    0.0410   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -0.4002   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -1.5528   -0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -1.1237    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.4761    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -1.2446   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -1.8161   -1.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263   -0.2361   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094    0.4716   -2.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499    0.8006   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9123    1.0854   -0.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4750   -0.3270    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970   -1.6779    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0304   -1.0382    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    1.0924    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.5226   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.2338   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    1.8215   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    2.4607    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754    2.8576    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8392    1.3470    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5427   -0.9463   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -2.7036   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -1.7429    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -2.4461    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -2.0006   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811   -1.8574   -2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094   -0.7347   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338    0.9821   -2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    1.7647   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2647    1.4606    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  2  1  0
 24  6  1  0
 21 10  1  0
 20 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₉

Average Molecular Weight

416.3781

Monoisotopic Molecular Weight

416.110732238

IUPAC Name

5,7-dihydroxy-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}chromen-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=CC=C(C=C2)C2=COC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-12-4-2-10(3-5-12)13-8-28-15-7-11(22)6-14(23)16(15)18(13)25/h2-9,17,19-24,26-27H,1H3

InChI Key

ALDGJOZWDGSBIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-4p-o-glycoside
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Oxane
Pyran
Monocyclic benzene moiety
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	301 - 302 °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	0.4 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.86	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.28 m³·mol⁻¹	ChemAxon
Polarizability	41.38 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	196.699	30932474
DeepCCS	[M-H]-	194.341	30932474
DeepCCS	[M-2H]-	227.919	30932474
DeepCCS	[M+Na]+	203.145	30932474
AllCCS	[M+H]+	198.3	32859911
AllCCS	[M+H-H2O]+	195.7	32859911
AllCCS	[M+NH4]+	200.7	32859911
AllCCS	[M+Na]+	201.4	32859911
AllCCS	[M-H]-	195.2	32859911
AllCCS	[M+Na-2H]-	195.4	32859911
AllCCS	[M+HCOO]-	195.7	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.	6.33 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4184 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2084.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	136.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	119.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	411.1 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	458.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	144.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	775.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	411.7 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	1360.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	320.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	328.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	221.1 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	97.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Genistein 4'-rhamnoside	CC1OC(OC2=CC=C(C=C2)C2=COC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	5292.6	Standard polar	33892256
Genistein 4'-rhamnoside	CC1OC(OC2=CC=C(C=C2)C2=COC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	3853.2	Standard non polar	33892256
Genistein 4'-rhamnoside	CC1OC(OC2=CC=C(C=C2)C2=COC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4013.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Genistein 4'-rhamnoside,1TMS,isomer #1	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)C(O)C(O)C1O	4032.5	Semi standard non polar	33892256
Genistein 4'-rhamnoside,1TMS,isomer #2	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O)C(O)C1O	3973.0	Semi standard non polar	33892256
Genistein 4'-rhamnoside,1TMS,isomer #3	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3976.8	Semi standard non polar	33892256
Genistein 4'-rhamnoside,1TMS,isomer #4	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3988.9	Semi standard non polar	33892256
Genistein 4'-rhamnoside,1TMS,isomer #5	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3998.9	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TMS,isomer #1	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O)C(O)C1O	3941.3	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TMS,isomer #10	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3909.9	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TMS,isomer #2	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3891.4	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TMS,isomer #3	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3880.3	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TMS,isomer #4	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3911.0	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TMS,isomer #5	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3871.6	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TMS,isomer #6	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3863.9	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TMS,isomer #7	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3889.2	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TMS,isomer #8	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3898.7	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TMS,isomer #9	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3913.2	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TMS,isomer #1	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3783.0	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TMS,isomer #10	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3833.0	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TMS,isomer #2	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3803.2	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TMS,isomer #3	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3829.2	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TMS,isomer #4	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3781.5	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TMS,isomer #5	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3804.6	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TMS,isomer #6	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3797.7	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TMS,isomer #7	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3768.7	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TMS,isomer #8	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3794.9	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TMS,isomer #9	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3785.2	Semi standard non polar	33892256
Genistein 4'-rhamnoside,4TMS,isomer #1	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3727.0	Semi standard non polar	33892256
Genistein 4'-rhamnoside,4TMS,isomer #2	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3745.2	Semi standard non polar	33892256
Genistein 4'-rhamnoside,4TMS,isomer #3	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3739.1	Semi standard non polar	33892256
Genistein 4'-rhamnoside,4TMS,isomer #4	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3768.7	Semi standard non polar	33892256
Genistein 4'-rhamnoside,4TMS,isomer #5	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3759.8	Semi standard non polar	33892256
Genistein 4'-rhamnoside,5TMS,isomer #1	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3723.8	Semi standard non polar	33892256
Genistein 4'-rhamnoside,1TBDMS,isomer #1	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)C(O)C(O)C1O	4271.6	Semi standard non polar	33892256
Genistein 4'-rhamnoside,1TBDMS,isomer #2	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O)C(O)C1O	4230.8	Semi standard non polar	33892256
Genistein 4'-rhamnoside,1TBDMS,isomer #3	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4261.4	Semi standard non polar	33892256
Genistein 4'-rhamnoside,1TBDMS,isomer #4	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4271.1	Semi standard non polar	33892256
Genistein 4'-rhamnoside,1TBDMS,isomer #5	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4275.4	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TBDMS,isomer #1	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O)C(O)C1O	4424.3	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TBDMS,isomer #10	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4412.5	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TBDMS,isomer #2	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4408.8	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TBDMS,isomer #3	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4408.9	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TBDMS,isomer #4	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4440.9	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TBDMS,isomer #5	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4370.2	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TBDMS,isomer #6	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4373.0	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TBDMS,isomer #7	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4401.1	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TBDMS,isomer #8	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4398.2	Semi standard non polar	33892256
Genistein 4'-rhamnoside,2TBDMS,isomer #9	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4426.1	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TBDMS,isomer #1	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4482.2	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TBDMS,isomer #10	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4488.9	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TBDMS,isomer #2	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4504.5	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TBDMS,isomer #3	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4535.2	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TBDMS,isomer #4	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4477.3	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TBDMS,isomer #5	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4490.7	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TBDMS,isomer #6	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4485.4	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TBDMS,isomer #7	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4440.0	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TBDMS,isomer #8	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4453.5	Semi standard non polar	33892256
Genistein 4'-rhamnoside,3TBDMS,isomer #9	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4456.7	Semi standard non polar	33892256
Genistein 4'-rhamnoside,4TBDMS,isomer #1	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4571.4	Semi standard non polar	33892256
Genistein 4'-rhamnoside,4TBDMS,isomer #2	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4576.8	Semi standard non polar	33892256
Genistein 4'-rhamnoside,4TBDMS,isomer #3	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4588.7	Semi standard non polar	33892256
Genistein 4'-rhamnoside,4TBDMS,isomer #4	CC1OC(OC2=CC=C(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4554.9	Semi standard non polar	33892256
Genistein 4'-rhamnoside,4TBDMS,isomer #5	CC1OC(OC2=CC=C(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4531.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 4'-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g1-9214000000-9999719bdaeae4b1c513	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 4'-rhamnoside GC-MS (3 TMS) - 70eV, Positive	splash10-014i-9310007000-7532250871fba2508694	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 4'-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Genistein 4'-rhamnoside 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 - Genistein 4'-rhamnoside 10V, Positive-QTOF	splash10-00xr-0092400000-fc148a47c965f2284d9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-rhamnoside 20V, Positive-QTOF	splash10-00di-0090000000-89e99146c911e6c64927	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-rhamnoside 40V, Positive-QTOF	splash10-0fk9-3490000000-13818609e85aa0035eca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-rhamnoside 10V, Negative-QTOF	splash10-014i-1163900000-819e822078d1a3fe345a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-rhamnoside 20V, Negative-QTOF	splash10-014i-1191000000-d413fc35c990b6108bd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-rhamnoside 40V, Negative-QTOF	splash10-014i-2290000000-a71982866648d9b0215f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-rhamnoside 10V, Negative-QTOF	splash10-014i-0090100000-4e20db561edbcef2a920	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-rhamnoside 20V, Negative-QTOF	splash10-014i-4095100000-460cca22fa39b29ccd26	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-rhamnoside 40V, Negative-QTOF	splash10-00or-1190000000-c7c2159980c8aa3cc8fc	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-rhamnoside 10V, Positive-QTOF	splash10-00di-0090000000-ae6e5e86465295cd0332	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-rhamnoside 20V, Positive-QTOF	splash10-00di-0091000000-9f2be24c8507b0d85bff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein 4'-rhamnoside 40V, Positive-QTOF	splash10-00di-6191000000-717c65b488a3720281fb	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011753

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751473

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

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

Reactions

Genistein 4'-rhamnoside → 3,4,5-trihydroxy-6-[(5-hydroxy-4-oxo-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid	details

Showing metabocard for Genistein 4'-rhamnoside (HMDB0033651)

MOL for HMDB0033651 (Genistein 4'-rhamnoside)

3D MOL for HMDB0033651 (Genistein 4'-rhamnoside)

3D SDF for HMDB0033651 (Genistein 4'-rhamnoside)

3D-SDF for HMDB0033651 (Genistein 4'-rhamnoside)

PDB for HMDB0033651 (Genistein 4'-rhamnoside)

3D PDB for HMDB0033651 (Genistein 4'-rhamnoside)

SMILES for HMDB0033651 (Genistein 4'-rhamnoside)

INCHI for HMDB0033651 (Genistein 4'-rhamnoside)

Structure for HMDB0033651 (Genistein 4'-rhamnoside)

3D Structure for HMDB0033651 (Genistein 4'-rhamnoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions