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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-27 21:51:50 UTC

Update Date

2022-09-22 18:34:34 UTC

HMDB ID

HMDB0242177

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Genistein sulfate

Description

Genistein sulfate belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review a small amount of articles have been published on Genistein sulfate.

Structure

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


  Mrv1652308282100012D          

 41 45  0  0  1  0            999 V2000
   -0.1648    2.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    2.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201   -0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -0.2298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2212    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    1.0079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9026   -1.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    2.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5007    0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096    1.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    1.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921    1.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    0.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    2.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    2.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    3.2380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -1.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   -0.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    0.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552    1.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    1.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 21 18  1  0  0  0  0
 22  6  1  0  0  0  0
 23  8  1  0  0  0  0
 14 24  1  6  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 31  9  1  0  0  0  0
 31 20  1  0  0  0  0
 32 10  1  0  0  0  0
 21 32  1  1  0  0  0
 33 11  1  0  0  0  0
 33 21  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 29  2  0  0  0  0
 36 30  2  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 11  1  0  0  0  0
 14 38  1  1  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 21 41  1  6  0  0  0
M  END

HMDB0242177
     RDKit          3D
Genistein sulfate
 54 58  0  0  0  0  0  0  0  0999 V2000
    4.2054    0.5637    1.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    0.1667    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.7834    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -1.0287    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -1.6863    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650   -1.9112    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -1.4886    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781   -1.6990    0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975   -0.8196   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611   -0.5805   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -1.4072   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.8349   -0.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.2506   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984   -0.3660   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    0.6213    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    0.7090   -0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    0.1000   -1.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9106    1.0190   -1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760    1.2159   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633    2.6679   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8337    2.9546   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236    1.0665    0.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6850    0.9761    0.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -0.1932    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -0.9837    1.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -0.9058   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206   -2.0660   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    0.9881    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    1.4138    1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    2.3689    2.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    0.5406    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.3920   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -0.0116   -1.7752 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5047    0.6355   -2.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -0.2511   -2.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.8887   -1.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -2.0382    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4092   -2.4424    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831   -1.3553    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344   -0.4788   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -0.0439   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -1.0392   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -0.4417   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173    0.5854   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    3.2931   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    2.8778   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619    2.2397   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    1.9546    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101    0.0023    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061    0.1054    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521   -1.4587    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216   -1.0846   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -2.8372   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453    2.9181    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 28 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 31  2  1  0
 10  4  1  0
 36 11  1  0
 31 13  1  0
 26 17  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 14 42  1  0
 17 43  1  6
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
M  END


  Mrv1652308282100012D          

 41 45  0  0  1  0            999 V2000
   -0.1648    2.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    2.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201   -0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -0.2298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2212    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    1.0079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9026   -1.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    2.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -0.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5007    0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096    1.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    1.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921    1.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746    0.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    2.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    2.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    3.2380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -1.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   -0.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    0.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552    1.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    1.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 21 18  1  0  0  0  0
 22  6  1  0  0  0  0
 23  8  1  0  0  0  0
 14 24  1  6  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 31  9  1  0  0  0  0
 31 20  1  0  0  0  0
 32 10  1  0  0  0  0
 21 32  1  1  0  0  0
 33 11  1  0  0  0  0
 33 21  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 29  2  0  0  0  0
 36 30  2  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 11  1  0  0  0  0
 14 38  1  1  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 21 41  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0242177

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1(CO)O[C@@]([H])(OC2=C3OS(=O)(=O)OC4=C(C(=O)C(=C3O)C(O4)=C2)C2=CC=C(O)C=C2)C([H])(O)C([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O14S/c22-6-11-14(24)17(27)18(28)21(33-11)32-10-5-9-13-15(25)12(7-1-3-8(23)4-2-7)20(31-9)35-36(29,30)34-19(10)16(13)26/h1-5,11,14,17-18,21-24,26-28H,6H2/t11?,14-,17?,18?,21-/m1/s1

> <INCHI_KEY>
VTCHIESVVACVBD-DMKRFUROSA-N

> <FORMULA>
C21H18O14S

> <MOLECULAR_WEIGHT>
526.42

> <EXACT_MASS>
526.041726434

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.78408243223524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-hydroxy-9-(4-hydroxyphenyl)-3-{[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7,12-trioxa-6lambda6-thiatricyclo[6.3.1.1^{4,11}]trideca-1,3,8,11(13)-tetraene-6,6,10-trione

> <JCHEM_LOGP>
1.1821458726666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.76984827219812

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4647922269420794

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092355005864

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999992

> <JCHEM_REFRACTIVITY>
123.2995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-9-(4-hydroxyphenyl)-3-{[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7,12-trioxa-6lambda6-thiatricyclo[6.3.1.1^{4,11}]trideca-1,3,8,11(13)-tetraene-6,6,10-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242177
     RDKit          3D
Genistein sulfate
 54 58  0  0  0  0  0  0  0  0999 V2000
    4.2054    0.5637    1.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    0.1667    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.7834    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -1.0287    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -1.6863    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650   -1.9112    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -1.4886    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781   -1.6990    0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975   -0.8196   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611   -0.5805   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -1.4072   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.8349   -0.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.2506   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984   -0.3660   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    0.6213    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    0.7090   -0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    0.1000   -1.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9106    1.0190   -1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760    1.2159   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633    2.6679   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8337    2.9546   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236    1.0665    0.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6850    0.9761    0.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -0.1932    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -0.9837    1.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -0.9058   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206   -2.0660   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    0.9881    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    1.4138    1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    2.3689    2.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    0.5406    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.3920   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -0.0116   -1.7752 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5047    0.6355   -2.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -0.2511   -2.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.8887   -1.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -2.0382    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4092   -2.4424    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831   -1.3553    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344   -0.4788   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -0.0439   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -1.0392   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -0.4417   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173    0.5854   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    3.2931   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    2.8778   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619    2.2397   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    1.9546    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101    0.0023    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061    0.1054    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521   -1.4587    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216   -1.0846   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -2.8372   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453    2.9181    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 28 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 31  2  1  0
 10  4  1  0
 36 11  1  0
 31 13  1  0
 26 17  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 14 42  1  0
 17 43  1  6
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0      -0.308   4.496   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.835   1.881   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.817   4.801   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.344   2.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.849   1.272   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.000  -2.193   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.184   3.037   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.836   3.645   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.272   1.495   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.436   2.732   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.491  -0.733   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.693   2.732   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.857   1.495   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.001  -0.429   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.280   1.272   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.155   2.732   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.492   1.031   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.473   2.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.319   3.861   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.810   3.861   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.964   1.881   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.018  -3.348   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.345   3.950   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.019  -1.584   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.509  -0.061   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.222   1.622   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      14.001   1.335   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.965   3.645   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.506   7.263   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.622   7.263   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.974   2.732   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.945   3.037   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.473   0.422   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.017   5.424   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.112   5.424   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0       4.564   6.044   0.000  0.00  0.00           S+0
HETATM   37  H   UNK     0      11.509  -1.889   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      13.510  -0.125   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      10.982   0.726   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      12.983   2.490   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.455   3.341   0.000  0.00  0.00           H+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    9   10                                                       
CONECT    6   11   22                                                       
CONECT    7    1    2   12                                                  
CONECT    8    3    4   23                                                  
CONECT    9    5   13   31                                                  
CONECT   10    5   19   32                                                  
CONECT   11    6   14   33   37                                             
CONECT   12    7   15   20                                                  
CONECT   13    9   15   16                                                  
CONECT   14   11   17   24   38                                             
CONECT   15   12   13   25                                                  
CONECT   16   13   19   26                                                  
CONECT   17   14   18   27   39                                             
CONECT   18   17   21   28   40                                             
CONECT   19   10   16   34                                                  
CONECT   20   12   31   35                                                  
CONECT   21   18   32   33   41                                             
CONECT   22    6                                                            
CONECT   23    8                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   36                                                            
CONECT   30   36                                                            
CONECT   31    9   20                                                       
CONECT   32   10   21                                                       
CONECT   33   11   21                                                       
CONECT   34   19   36                                                       
CONECT   35   20   36                                                       
CONECT   36   29   30   34   35                                             
CONECT   37   11                                                            
CONECT   38   14                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0242177
HETATM    1  O1  UNL     1       4.205   0.564   1.767  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.194   0.167   0.988  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.815  -0.783   0.084  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.270  -1.029   0.313  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.720  -1.686   1.408  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.065  -1.911   1.586  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.009  -1.489   0.676  1.00  0.00           C  
HETATM    8  O2  UNL     1       9.378  -1.699   0.818  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.498  -0.820  -0.428  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.161  -0.580  -0.632  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.117  -1.407  -0.883  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.931  -0.835  -0.531  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.127  -0.251  -0.063  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.198  -0.366  -0.569  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.034   0.621   0.190  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.330   0.709  -0.115  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.132   0.100  -1.045  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.911   1.019  -1.699  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.176   1.216  -1.220  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.563   2.668  -1.538  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.834   2.955  -1.086  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.324   1.067   0.270  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.685   0.976   0.550  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.668  -0.193   0.792  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.540  -0.984   1.515  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.104  -0.906  -0.417  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.421  -2.066  -0.048  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.037   0.988   0.874  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.987   1.414   1.633  1.00  0.00           C  
HETATM   30  O10 UNL     1       0.948   2.369   2.607  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.926   0.541   1.030  1.00  0.00           C  
HETATM   32  O11 UNL     1       1.126   0.392  -0.272  1.00  0.00           O  
HETATM   33  S1  UNL     1       1.235  -0.012  -1.775  1.00  0.00           S  
HETATM   34  O12 UNL     1       2.505   0.636  -2.389  1.00  0.00           O  
HETATM   35  O13 UNL     1       0.364  -0.251  -2.834  1.00  0.00           O  
HETATM   36  O14 UNL     1       2.121  -1.889  -1.788  1.00  0.00           O  
HETATM   37  H1  UNL     1       4.978  -2.038   2.151  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.409  -2.442   2.484  1.00  0.00           H  
HETATM   39  H3  UNL     1       9.983  -1.355   0.101  1.00  0.00           H  
HETATM   40  H4  UNL     1       8.234  -0.479  -1.161  1.00  0.00           H  
HETATM   41  H5  UNL     1       5.829  -0.044  -1.535  1.00  0.00           H  
HETATM   42  H6  UNL     1      -0.758  -1.039  -1.202  1.00  0.00           H  
HETATM   43  H7  UNL     1      -2.518  -0.442  -1.824  1.00  0.00           H  
HETATM   44  H8  UNL     1      -5.917   0.585  -1.753  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.852   3.293  -0.946  1.00  0.00           H  
HETATM   46  H10 UNL     1      -5.407   2.878  -2.617  1.00  0.00           H  
HETATM   47  H11 UNL     1      -7.462   2.240  -1.382  1.00  0.00           H  
HETATM   48  H12 UNL     1      -4.948   1.955   0.816  1.00  0.00           H  
HETATM   49  H13 UNL     1      -6.910   0.002   0.549  1.00  0.00           H  
HETATM   50  H14 UNL     1      -3.806   0.105   1.424  1.00  0.00           H  
HETATM   51  H15 UNL     1      -5.052  -1.459   2.243  1.00  0.00           H  
HETATM   52  H16 UNL     1      -4.922  -1.085  -1.142  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.873  -2.837  -0.459  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.245   2.918   2.954  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4   11   11
CONECT    4    5    5   10
CONECT    5    6   37
CONECT    6    7    7   38
CONECT    7    8    9
CONECT    8   39
CONECT    9   10   10   40
CONECT   10   41
CONECT   11   12   36
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   42
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   26   43
CONECT   18   19
CONECT   19   20   22   44
CONECT   20   21   45   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   26   50
CONECT   25   51
CONECT   26   27   52
CONECT   27   53
CONECT   28   29   32
CONECT   29   30   31   31
CONECT   30   54
CONECT   32   33
CONECT   33   34   34   35   35
CONECT   33   36
END

HMDB0242177
     RDKit          3D
Genistein sulfate
 54 58  0  0  0  0  0  0  0  0999 V2000
    4.2054    0.5637    1.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    0.1667    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.7834    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -1.0287    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -1.6863    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650   -1.9112    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -1.4886    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781   -1.6990    0.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975   -0.8196   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611   -0.5805   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -1.4072   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.8349   -0.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.2506   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984   -0.3660   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    0.6213    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    0.7090   -0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    0.1000   -1.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9106    1.0190   -1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760    1.2159   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633    2.6679   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8337    2.9546   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236    1.0665    0.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6850    0.9761    0.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -0.1932    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -0.9837    1.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -0.9058   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206   -2.0660   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    0.9881    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    1.4138    1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    2.3689    2.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    0.5406    1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.3920   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -0.0116   -1.7752 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.5047    0.6355   -2.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -0.2511   -2.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.8887   -1.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -2.0382    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4092   -2.4424    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9831   -1.3553    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2344   -0.4788   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -0.0439   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -1.0392   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -0.4417   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173    0.5854   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    3.2931   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    2.8778   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619    2.2397   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    1.9546    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101    0.0023    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061    0.1054    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521   -1.4587    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216   -1.0846   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -2.8372   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453    2.9181    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 28 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 31  2  1  0
 10  4  1  0
 36 11  1  0
 31 13  1  0
 26 17  1  0
  5 37  1  0
  6 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 14 42  1  0
 17 43  1  6
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  1
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Genistein sulfuric acid	Generator
Genistein sulphate	Generator
Genistein sulphuric acid	Generator

Chemical Formula

C₂₁H₁₈O₁₄S

Average Molecular Weight

526.42

Monoisotopic Molecular Weight

526.041726434

IUPAC Name

13-hydroxy-9-(4-hydroxyphenyl)-3-{[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7,12-trioxa-6lambda6-thiatricyclo[6.3.1.1^{4,11}]trideca-1,3,8,11(13)-tetraene-6,6,10-trione

Traditional Name

13-hydroxy-9-(4-hydroxyphenyl)-3-{[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7,12-trioxa-6lambda6-thiatricyclo[6.3.1.1^{4,11}]trideca-1,3,8,11(13)-tetraene-6,6,10-trione

CAS Registry Number

Not Available

SMILES

[H]C1(CO)O[C@@]([H])(OC2=C3OS(=O)(=O)OC4=C(C(=O)C(=C3O)C(O4)=C2)C2=CC=C(O)C=C2)C([H])(O)C([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C21H18O14S/c22-6-11-14(24)17(27)18(28)21(33-11)32-10-5-9-13-15(25)12(7-1-3-8(23)4-2-7)20(31-9)35-36(29,30)34-19(10)16(13)26/h1-5,11,14,17-18,21-24,26-28H,6H2/t11?,14-,17?,18?,21-/m1/s1

InChI Key

VTCHIESVVACVBD-DMKRFUROSA-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-7-o-glycoside
Isoflavonoid o-glycoside
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Coumarin
Chromone
Arylsulfate
1-benzopyran
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid diester
Pyranone
Phenol
Benzenoid
Sulfuric acid ester
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.18	ChemAxon
pKa (Strongest Acidic)	7.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	218.74 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.3 m³·mol⁻¹	ChemAxon
Polarizability	46.78 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	216.511	30932474
DeepCCS	[M-H]-	214.115	30932474
DeepCCS	[M-2H]-	247.415	30932474
DeepCCS	[M+Na]+	222.374	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1887 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1661.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	84.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	345.8 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	421.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	263.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	698.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	285.9 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	1472.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	251.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	496.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	289.3 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	317.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Genistein sulfate	[H]C1(CO)O[C@@]([H])(OC2=C3OS(=O)(=O)OC4=C(C(=O)C(=C3O)C(O4)=C2)C2=CC=C(O)C=C2)C([H])(O)C([H])(O)[C@]1([H])O	6453.4	Standard polar	33892256
Genistein sulfate	[H]C1(CO)O[C@@]([H])(OC2=C3OS(=O)(=O)OC4=C(C(=O)C(=C3O)C(O4)=C2)C2=CC=C(O)C=C2)C([H])(O)C([H])(O)[C@]1([H])O	4002.7	Standard non polar	33892256
Genistein sulfate	[H]C1(CO)O[C@@]([H])(OC2=C3OS(=O)(=O)OC4=C(C(=O)C(=C3O)C(O4)=C2)C2=CC=C(O)C=C2)C([H])(O)C([H])(O)[C@]1([H])O	4842.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Genistein sulfate,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	4570.2	Semi standard non polar	33892256
Genistein sulfate,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	4059.6	Standard non polar	33892256
Genistein sulfate,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	6730.4	Standard polar	33892256
Genistein sulfate,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C)C(O)C5O)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	4456.8	Semi standard non polar	33892256
Genistein sulfate,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C)C(O)C5O)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	3950.0	Standard non polar	33892256
Genistein sulfate,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C)C(O)C5O)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	6111.5	Standard polar	33892256
Genistein sulfate,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O[Si](C)(C)C)C5O)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	4441.7	Semi standard non polar	33892256
Genistein sulfate,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O[Si](C)(C)C)C5O)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	3966.9	Standard non polar	33892256
Genistein sulfate,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O[Si](C)(C)C)C5O)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	6140.4	Standard polar	33892256
Genistein sulfate,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O[Si](C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	4441.8	Semi standard non polar	33892256
Genistein sulfate,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O[Si](C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	4003.1	Standard non polar	33892256
Genistein sulfate,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O[Si](C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	6174.5	Standard polar	33892256
Genistein sulfate,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	4360.2	Semi standard non polar	33892256
Genistein sulfate,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	3854.9	Standard non polar	33892256
Genistein sulfate,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	5592.8	Standard polar	33892256
Genistein sulfate,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	4364.5	Semi standard non polar	33892256
Genistein sulfate,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	3901.8	Standard non polar	33892256
Genistein sulfate,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	5658.7	Standard polar	33892256
Genistein sulfate,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	4346.9	Semi standard non polar	33892256
Genistein sulfate,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	3909.5	Standard non polar	33892256
Genistein sulfate,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	5705.4	Standard polar	33892256
Genistein sulfate,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	4295.4	Semi standard non polar	33892256
Genistein sulfate,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	3822.1	Standard non polar	33892256
Genistein sulfate,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C)C2=O)C=C1	5175.1	Standard polar	33892256
Genistein sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)C=C(O3)C(=C4O[Si](C)(C)C(C)(C)C)C2=O)C=C1	5012.7	Semi standard non polar	33892256
Genistein sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)C=C(O3)C(=C4O[Si](C)(C)C(C)(C)C)C2=O)C=C1	4408.3	Standard non polar	33892256
Genistein sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)C=C(O3)C(=C4O[Si](C)(C)C(C)(C)C)C2=O)C=C1	6549.5	Standard polar	33892256
Genistein sulfate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C(O3)C(=C4O[Si](C)(C)C(C)(C)C)C2=O)C=C1	5128.1	Semi standard non polar	33892256
Genistein sulfate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C(O3)C(=C4O[Si](C)(C)C(C)(C)C)C2=O)C=C1	4457.8	Standard non polar	33892256
Genistein sulfate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C5O)C=C(O3)C(=C4O[Si](C)(C)C(C)(C)C)C2=O)C=C1	6029.5	Standard polar	33892256
Genistein sulfate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C2OS(=O)(=O)OC3=C(C4=CC=C(O)C=C4)C(=O)C1=C(C=C2O[C@@H]1OC(CO)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O3	5034.0	Semi standard non polar	33892256
Genistein sulfate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C2OS(=O)(=O)OC3=C(C4=CC=C(O)C=C4)C(=O)C1=C(C=C2O[C@@H]1OC(CO)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O3	4430.9	Standard non polar	33892256
Genistein sulfate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C2OS(=O)(=O)OC3=C(C4=CC=C(O)C=C4)C(=O)C1=C(C=C2O[C@@H]1OC(CO)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O3	6091.3	Standard polar	33892256
Genistein sulfate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C(O3)C(=C4O[Si](C)(C)C(C)(C)C)C2=O)C=C1	5148.8	Semi standard non polar	33892256
Genistein sulfate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C(O3)C(=C4O[Si](C)(C)C(C)(C)C)C2=O)C=C1	4471.0	Standard non polar	33892256
Genistein sulfate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O[Si](C)(C)C(C)(C)C)C5O)C=C(O3)C(=C4O[Si](C)(C)C(C)(C)C)C2=O)C=C1	6057.8	Standard polar	33892256
Genistein sulfate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C(C)(C)C)C2=O)C=C1	5110.3	Semi standard non polar	33892256
Genistein sulfate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C(C)(C)C)C2=O)C=C1	4517.1	Standard non polar	33892256
Genistein sulfate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C3OS(=O)(=O)OC4=C(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O[Si](C)(C)C(C)(C)C)C=C(O3)C(=C4O[Si](C)(C)C(C)(C)C)C2=O)C=C1	6083.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein sulfate 10V, Positive-QTOF	splash10-03di-0009000000-e1c09f1dd161c8a5882e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein sulfate 20V, Positive-QTOF	splash10-03di-0009000000-bff3645ed0694697da03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein sulfate 40V, Positive-QTOF	splash10-03di-7109100000-13847414e1c0c9a3c63e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein sulfate 10V, Negative-QTOF	splash10-004i-0001090000-8504b61e65531aa204a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein sulfate 20V, Negative-QTOF	splash10-03di-0009000000-70ba0e243781c6604814	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Genistein sulfate 40V, Negative-QTOF	splash10-03di-1009000000-dfc3b33942583453d140	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

Not Available

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

129661189

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Genistein sulfate (HMDB0242177)

MOL for HMDB0242177 (Genistein sulfate)

3D MOL for HMDB0242177 (Genistein sulfate)

3D SDF for HMDB0242177 (Genistein sulfate)

3D-SDF for HMDB0242177 (Genistein sulfate)

PDB for HMDB0242177 (Genistein sulfate)

3D PDB for HMDB0242177 (Genistein sulfate)

SMILES for HMDB0242177 (Genistein sulfate)

INCHI for HMDB0242177 (Genistein sulfate)

Structure for HMDB0242177 (Genistein sulfate)

3D Structure for HMDB0242177 (Genistein sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra