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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:58 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029528

Secondary Accession Numbers

HMDB29528

Metabolite Identification

Common Name

6''-O-Acetylgenistin

Description

6''-O-Acetylgenistin 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. 6''-O-Acetylgenistin is found, on average, in the highest concentration within a few different foods, such as soy beans (Glycine max), yogurt, and soy yogurt and in a lower concentration in tofu, miso, and soy milk. 6''-O-Acetylgenistin has also been detected, but not quantified in, pulses and soy sauce. This could make 6''-O-acetylgenistin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 6''-O-Acetylgenistin.

Structure

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

6&quot;-O-Acetylgenistin
  Mrv1572001071617322D          

 34 37  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    4.2868   -1.6500    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
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   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
   -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 O   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
   -1.4289    3.3000    0.0000 O   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
    0.0000    2.4750    0.0000 O   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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
  8 21  2  0  0  0  0
  3 21  1  0  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
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
  1 22  1  0  0  0  0
  1 33  1  0  0  0  0
M  END

HMDB0029528
     RDKit          3D
6''-O-Acetylgenistin
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.9866    3.7590    4.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    2.5027    3.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7042    2.2373    3.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245    1.5474    3.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    0.3668    2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -0.4972    2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    0.2787    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -0.5858    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    0.1191   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -0.0443   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.9894    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -1.1073    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -2.0574    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -0.2843   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.4028   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780   -1.2542   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.4453   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129    0.4058   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    0.3067   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271    0.2690   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.3300   -2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1079    0.2929   -2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837    0.4289   -3.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    0.4668   -3.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    1.3783   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    1.4450   -2.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    0.6667   -1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    0.7630   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -1.2128   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814   -2.4657   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208   -1.3442   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8802   -2.2811   -0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476   -1.7155    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -2.1456    2.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    4.3220    4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    4.3891    3.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    3.5884    5.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434   -0.2307    3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    0.6566    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014   -0.7514    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -1.3617    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.6539    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -2.6766    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    0.2592    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7558    0.1914   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388    1.1607   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748    0.4764   -4.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.5448   -3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    2.0525   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    1.5336   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -0.5586   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -3.1868   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809   -0.3251   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808   -3.1812   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -2.5765    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -2.2940    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  6  1  0
 28 10  1  0
 27 14  1  0
 24 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
 11 42  1  0
 13 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

6&quot;-O-Acetylgenistin
  Mrv1572001071617322D          

 34 37  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    4.2868   -1.6500    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
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   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
   -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 O   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
   -1.4289    3.3000    0.0000 O   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
    0.0000    2.4750    0.0000 O   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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
  8 21  2  0  0  0  0
  3 21  1  0  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
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
  1 22  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029528

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
DXWGBJJLEDQBKS-UHFFFAOYSA-N

> <FORMULA>
C23H22O11

> <MOLECULAR_WEIGHT>
474.418

> <EXACT_MASS>
474.116211528

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.22274407954399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.2499297066666664

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.973020914734887

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.272996089201232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102814951009

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
112.9788

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029528
     RDKit          3D
6''-O-Acetylgenistin
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.9866    3.7590    4.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    2.5027    3.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7042    2.2373    3.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245    1.5474    3.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    0.3668    2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -0.4972    2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    0.2787    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -0.5858    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    0.1191   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -0.0443   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.9894    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -1.1073    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -2.0574    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -0.2843   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.4028   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780   -1.2542   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.4453   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129    0.4058   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    0.3067   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271    0.2690   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.3300   -2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1079    0.2929   -2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837    0.4289   -3.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    0.4668   -3.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    1.3783   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    1.4450   -2.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    0.6667   -1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    0.7630   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -1.2128   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814   -2.4657   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208   -1.3442   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8802   -2.2811   -0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476   -1.7155    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -2.1456    2.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    4.3220    4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    4.3891    3.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    3.5884    5.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434   -0.2307    3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    0.6566    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014   -0.7514    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -1.3617    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.6539    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -2.6766    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    0.2592    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7558    0.1914   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388    1.1607   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748    0.4764   -4.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.5448   -3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    2.0525   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    1.5336   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -0.5586   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -3.1868   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809   -0.3251   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808   -3.1812   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -2.5765    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -2.2940    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  6  1  0
 28 10  1  0
 27 14  1  0
 24 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
 11 42  1  0
 13 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6&quot;-O-Acetylgenistin                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2   22   33                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21    8    3                                                       
CONECT   22   23    1                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34    1                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0029528
HETATM    1  C1  UNL     1      -4.987   3.759   4.235  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.472   2.503   3.650  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.704   2.237   3.631  1.00  0.00           O  
HETATM    4  O2  UNL     1      -4.625   1.547   3.094  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.148   0.367   2.549  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.006  -0.497   2.011  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.362   0.279   1.024  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.708  -0.586   0.126  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.784   0.119  -0.617  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.411  -0.044  -0.653  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.264  -0.989   0.091  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.647  -1.107   0.013  1.00  0.00           C  
HETATM   13  O5  UNL     1       2.331  -2.057   0.761  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.388  -0.284  -0.809  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.779  -0.403  -0.887  1.00  0.00           C  
HETATM   16  O6  UNL     1       4.378  -1.254  -0.215  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.457   0.445  -1.723  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.913   0.406  -1.878  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.744   0.307  -0.782  1.00  0.00           C  
HETATM   20  C14 UNL     1       8.127   0.269  -0.915  1.00  0.00           C  
HETATM   21  C15 UNL     1       8.722   0.330  -2.158  1.00  0.00           C  
HETATM   22  O7  UNL     1      10.108   0.293  -2.299  1.00  0.00           O  
HETATM   23  C16 UNL     1       7.884   0.429  -3.249  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.507   0.467  -3.122  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.750   1.378  -2.452  1.00  0.00           C  
HETATM   26  O8  UNL     1       2.448   1.445  -2.340  1.00  0.00           O  
HETATM   27  C19 UNL     1       1.732   0.667  -1.561  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.363   0.763  -1.466  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.735  -1.213  -0.825  1.00  0.00           C  
HETATM   30  O9  UNL     1      -3.281  -2.466  -1.155  1.00  0.00           O  
HETATM   31  C22 UNL     1      -5.021  -1.344  -0.037  1.00  0.00           C  
HETATM   32  O10 UNL     1      -5.880  -2.281  -0.607  1.00  0.00           O  
HETATM   33  C23 UNL     1      -4.648  -1.715   1.382  1.00  0.00           C  
HETATM   34  O11 UNL     1      -5.759  -2.146   2.105  1.00  0.00           O  
HETATM   35  H1  UNL     1      -5.849   4.322   4.635  1.00  0.00           H  
HETATM   36  H2  UNL     1      -4.430   4.389   3.485  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.257   3.588   5.059  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.743  -0.231   3.265  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.836   0.657   1.730  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.301  -0.751   2.816  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.234  -1.362   0.755  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.245  -1.654   0.743  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.834  -2.677   1.371  1.00  0.00           H  
HETATM   44  H10 UNL     1       6.263   0.259   0.194  1.00  0.00           H  
HETATM   45  H11 UNL     1       8.756   0.191  -0.046  1.00  0.00           H  
HETATM   46  H12 UNL     1      10.639   1.161  -2.293  1.00  0.00           H  
HETATM   47  H13 UNL     1       8.375   0.476  -4.228  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.880   0.545  -3.999  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.307   2.053  -3.119  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.121   1.534  -2.081  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.925  -0.559  -1.689  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.569  -3.187  -0.569  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.481  -0.325  -0.022  1.00  0.00           H  
HETATM   54  H20 UNL     1      -5.681  -3.181  -0.198  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.937  -2.576   1.342  1.00  0.00           H  
HETATM   56  H22 UNL     1      -5.455  -2.294   3.039  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   38   39
CONECT    6    7   33   40
CONECT    7    8
CONECT    8    9   29   41
CONECT    9   10
CONECT   10   11   11   28
CONECT   11   12   42
CONECT   12   13   14   14
CONECT   13   43
CONECT   14   15   27
CONECT   15   16   16   17
CONECT   17   18   25   25
CONECT   18   19   19   24
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22   23
CONECT   22   46
CONECT   23   24   24   47
CONECT   24   48
CONECT   25   26   49
CONECT   26   27
CONECT   27   28   28
CONECT   28   50
CONECT   29   30   31   51
CONECT   30   52
CONECT   31   32   33   53
CONECT   32   54
CONECT   33   34   55
CONECT   34   56
END

HMDB0029528
     RDKit          3D
6''-O-Acetylgenistin
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.9866    3.7590    4.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    2.5027    3.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7042    2.2373    3.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6245    1.5474    3.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1484    0.3668    2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -0.4972    2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    0.2787    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -0.5858    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    0.1191   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -0.0443   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.9894    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -1.1073    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -2.0574    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -0.2843   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.4028   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780   -1.2542   -0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.4453   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129    0.4058   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    0.3067   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271    0.2690   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.3300   -2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1079    0.2929   -2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8837    0.4289   -3.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    0.4668   -3.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    1.3783   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    1.4450   -2.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    0.6667   -1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    0.7630   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -1.2128   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814   -2.4657   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208   -1.3442   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8802   -2.2811   -0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476   -1.7155    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -2.1456    2.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    4.3220    4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    4.3891    3.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    3.5884    5.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434   -0.2307    3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    0.6566    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014   -0.7514    2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -1.3617    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.6539    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -2.6766    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    0.2592    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7558    0.1914   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388    1.1607   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3748    0.4764   -4.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.5448   -3.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    2.0525   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    1.5336   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -0.5586   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -3.1868   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809   -0.3251   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808   -3.1812   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -2.5765    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -2.2940    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  6  1  0
 28 10  1  0
 27 14  1  0
 24 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
 11 42  1  0
 13 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6"-O-acetylgenistin	HMDB
6'-O-Acetylgenistin	HMDB
6-O-Acetylgenistin	HMDB
Genistin 6''-O-acetate	HMDB
(3,4,5-Trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₁₁

Average Molecular Weight

474.418

Monoisotopic Molecular Weight

474.116211528

IUPAC Name

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

Traditional Name

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

CAS Registry Number

73566-30-0

SMILES

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

InChI Identifier

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

InChI Key

DXWGBJJLEDQBKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Oxane
Benzenoid
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Organooxygen compound
Alcohol
Carbonyl group
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

Cellular substructure

Extracellular (HMDB: HMDB0029528)
Cytoplasm (HMDB: HMDB0029528)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029528)

Source

Endogenous

Endogenous (HMDB: HMDB0029528)

Plant

Exogenous

Food

Food (HMDB: HMDB0029528)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Milk and milk product

Fermented milk product

Yogurt (FooDB: FOOD00620)

Pulse

Pulses (FooDB: FOOD00867)

Process

Not Available

Role

Indirect biological role

antioxidant (HMDB: HMDB0029528)

Biological role

Antioxidant (HMDB: HMDB0029528)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 - 186 °C	Not Available
Boiling Point	772.10 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	162.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.126 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	1.25	ALOGPS
logP	1.25	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.27	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.98 m³·mol⁻¹	ChemAxon
Polarizability	46.22 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	204.746	30932474
DeepCCS	[M-H]-	202.351	30932474
DeepCCS	[M-2H]-	235.292	30932474
DeepCCS	[M+Na]+	210.659	30932474
AllCCS	[M+H]+	208.2	32859911
AllCCS	[M+H-H2O]+	206.1	32859911
AllCCS	[M+NH4]+	210.2	32859911
AllCCS	[M+Na]+	210.7	32859911
AllCCS	[M-H]-	204.9	32859911
AllCCS	[M+Na-2H]-	205.7	32859911
AllCCS	[M+HCOO]-	206.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Acetylgenistin	CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(O)C(O)C1O	5692.3	Standard polar	33892256
6''-O-Acetylgenistin	CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(O)C(O)C1O	3959.2	Standard non polar	33892256
6''-O-Acetylgenistin	CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(O)C(O)C1O	4506.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Acetylgenistin,1TMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O	4307.3	Semi standard non polar	33892256
6''-O-Acetylgenistin,1TMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4308.0	Semi standard non polar	33892256
6''-O-Acetylgenistin,1TMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4333.9	Semi standard non polar	33892256
6''-O-Acetylgenistin,1TMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4333.3	Semi standard non polar	33892256
6''-O-Acetylgenistin,1TMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4323.8	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4184.9	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TMS,isomer #10	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4230.0	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4168.3	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4154.2	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4153.6	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4187.0	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4165.6	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4173.1	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TMS,isomer #8	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4228.9	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TMS,isomer #9	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4253.0	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4092.0	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TMS,isomer #10	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4188.4	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4082.6	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4091.9	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4090.5	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4117.8	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4085.5	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4116.2	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TMS,isomer #8	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4134.9	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TMS,isomer #9	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4111.4	Semi standard non polar	33892256
6''-O-Acetylgenistin,4TMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4045.8	Semi standard non polar	33892256
6''-O-Acetylgenistin,4TMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4071.9	Semi standard non polar	33892256
6''-O-Acetylgenistin,4TMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4039.7	Semi standard non polar	33892256
6''-O-Acetylgenistin,4TMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4074.4	Semi standard non polar	33892256
6''-O-Acetylgenistin,4TMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4119.3	Semi standard non polar	33892256
6''-O-Acetylgenistin,5TMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4034.3	Semi standard non polar	33892256
6''-O-Acetylgenistin,1TBDMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O	4535.6	Semi standard non polar	33892256
6''-O-Acetylgenistin,1TBDMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4551.5	Semi standard non polar	33892256
6''-O-Acetylgenistin,1TBDMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4610.6	Semi standard non polar	33892256
6''-O-Acetylgenistin,1TBDMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4606.1	Semi standard non polar	33892256
6''-O-Acetylgenistin,1TBDMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4595.2	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TBDMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O	4688.8	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TBDMS,isomer #10	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4699.5	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TBDMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4653.0	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TBDMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4646.4	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TBDMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4648.4	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TBDMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4680.7	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TBDMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4672.8	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TBDMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4671.2	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TBDMS,isomer #8	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4694.2	Semi standard non polar	33892256
6''-O-Acetylgenistin,2TBDMS,isomer #9	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4720.0	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TBDMS,isomer #1	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4791.9	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TBDMS,isomer #10	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4817.0	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TBDMS,isomer #2	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4800.1	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TBDMS,isomer #3	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4811.4	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TBDMS,isomer #4	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4752.9	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TBDMS,isomer #5	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4780.3	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TBDMS,isomer #6	CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4758.9	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TBDMS,isomer #7	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4786.4	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TBDMS,isomer #8	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4804.2	Semi standard non polar	33892256
6''-O-Acetylgenistin,3TBDMS,isomer #9	CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4785.8	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 - 6''-O-Acetylgenistin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7420900000-399a71205fed850564ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Acetylgenistin GC-MS (3 TMS) - 70eV, Positive	splash10-00b9-3011109000-ddbd2141b60ef4377b38	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Acetylgenistin 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 - 6''-O-Acetylgenistin 10V, Positive-QTOF	splash10-00di-1090800000-10a4e5d5b1465d78b93f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 20V, Positive-QTOF	splash10-00di-0090100000-d77e656717aa9832caaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 40V, Positive-QTOF	splash10-00dl-3290000000-7607b39523fdee892d23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 10V, Negative-QTOF	splash10-0avi-9140600000-74df749bf00668a5fd31	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 20V, Negative-QTOF	splash10-0aor-9070100000-53ea2181f3aac4092c1e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 40V, Negative-QTOF	splash10-066r-7190000000-6f1261b04e21d9e7afd4	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 10V, Negative-QTOF	splash10-01b9-1060900000-ec3adce1103d1249e654	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 20V, Negative-QTOF	splash10-066r-4092400000-4a834e497df60e75124e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 40V, Negative-QTOF	splash10-016r-2290000000-52035863609d1d03d5c3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 10V, Positive-QTOF	splash10-00di-0090400000-05977e9145fe41440509	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 20V, Positive-QTOF	splash10-00di-0090000000-aefaeb48a9aa9d9d22e3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Acetylgenistin 40V, Positive-QTOF	splash10-00di-7391200000-d7c197fc117eedacf521	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

FDB000669

KNApSAcK ID

C00010104

Chemspider ID

11317869

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22288010

PDB ID

Not Available

ChEBI ID

142249

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1681031

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 6''-O-Acetylgenistin (HMDB0029528)

MOL for HMDB0029528 (6''-O-Acetylgenistin)

3D MOL for HMDB0029528 (6''-O-Acetylgenistin)

3D SDF for HMDB0029528 (6''-O-Acetylgenistin)

3D-SDF for HMDB0029528 (6''-O-Acetylgenistin)

PDB for HMDB0029528 (6''-O-Acetylgenistin)

3D PDB for HMDB0029528 (6''-O-Acetylgenistin)

SMILES for HMDB0029528 (6''-O-Acetylgenistin)

INCHI for HMDB0029528 (6''-O-Acetylgenistin)

Structure for HMDB0029528 (6''-O-Acetylgenistin)

3D Structure for HMDB0029528 (6''-O-Acetylgenistin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra