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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:42:14 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041777

Secondary Accession Numbers

HMDB41777

Metabolite Identification

Common Name

Tectorigenin 4'-sulfate

Description

Tectorigenin 4'-sulfate belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on Tectorigenin 4'-sulfate.

Structure

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


  Mrv0541 02271201282D          

 26 28  0  0  0  0            999 V2000
   -1.9785    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -1.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -1.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -2.2587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -3.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -2.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -2.2587    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
  4 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0041777
     RDKit          3D
Tectorigenin 4'-sulfate
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.9644    1.0118    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -0.2285    1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -0.4065    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338   -0.8865   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9472   -1.2175   -0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.0510   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245   -0.7370   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.9075   -2.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.6185   -1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -0.1291   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    0.2031   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -0.1964    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    0.0835    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    0.7977    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    1.0685    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458   -0.0602    0.1524 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2848   -1.0917   -0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412    0.7101   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203   -0.8547    1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    1.2117   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    0.9175   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    0.0475    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    0.4868    1.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -0.2535    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -0.0846    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    0.3866    2.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0618    0.8801    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263    1.7017    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051    1.4547    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6666   -1.1046   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -1.4297   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -0.7556   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -0.7573    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -0.2667    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9726   -1.6270    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    1.7704   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    1.2411   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    0.6916    2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 24  7  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 26 38  1  0
M  END


  Mrv0541 02271201282D          

 26 28  0  0  0  0            999 V2000
   -1.9785    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -1.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -1.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -2.2587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -3.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -2.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -2.2587    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
  4 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041777

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O9S/c1-23-16-11(17)6-12-13(15(16)19)14(18)10(7-24-12)8-2-4-9(5-3-8)25-26(20,21)22/h2-7,17,19H,1H3,(H,20,21,22)

> <INCHI_KEY>
YCLRZPRGSLQMFZ-UHFFFAOYSA-N

> <FORMULA>
C16H12O9S

> <MOLECULAR_WEIGHT>
380.326

> <EXACT_MASS>
380.020202672

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20538189100826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
2.4438877776666663

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.126501169158669

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.509287024544503

> <JCHEM_PKA_STRONGEST_BASIC>
-4.32200703841393

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
88.13789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041777
     RDKit          3D
Tectorigenin 4'-sulfate
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.9644    1.0118    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -0.2285    1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -0.4065    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338   -0.8865   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9472   -1.2175   -0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.0510   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245   -0.7370   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.9075   -2.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.6185   -1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -0.1291   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    0.2031   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -0.1964    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    0.0835    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    0.7977    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    1.0685    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458   -0.0602    0.1524 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2848   -1.0917   -0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412    0.7101   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203   -0.8547    1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    1.2117   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    0.9175   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    0.0475    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    0.4868    1.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -0.2535    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -0.0846    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    0.3866    2.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0618    0.8801    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263    1.7017    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051    1.4547    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6666   -1.1046   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -1.4297   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -0.7556   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -0.7573    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -0.2667    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9726   -1.6270    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    1.7704   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    1.2411   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    0.6916    2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 24  7  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 26 38  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.693   0.404   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.360  -0.366   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.026   0.404   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.026   1.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.308   2.714   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.641   1.944   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.641   0.404   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.308  -0.366   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.308  -1.906   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.975  -0.366   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.975  -1.906   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.309   0.404   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.309   1.944   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.975   2.714   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.643  -0.366   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.643  -1.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.976  -2.676   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.310  -1.906   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.310  -0.366   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.976   0.404   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.644  -2.676   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.360   2.714   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0       9.644  -4.216   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0       9.644  -5.756   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.184  -4.216   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.104  -4.216   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    6                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   23                                                       
CONECT   22    4                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0041777
HETATM    1  C1  UNL     1      -5.964   1.012   1.883  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.281  -0.229   1.774  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.324  -0.407   0.785  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.634  -0.887  -0.458  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.947  -1.217  -0.773  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.660  -1.051  -1.416  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.325  -0.737  -1.162  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.419  -0.908  -2.104  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.144  -0.619  -1.892  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.289  -0.129  -0.682  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.675   0.203  -0.398  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.269  -0.196   0.794  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.568   0.084   1.124  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.340   0.798   0.240  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.654   1.069   0.599  1.00  0.00           O  
HETATM   16  S1  UNL     1       6.846  -0.060   0.152  1.00  0.00           S  
HETATM   17  O5  UNL     1       6.285  -1.092  -0.807  1.00  0.00           O  
HETATM   18  O6  UNL     1       7.941   0.710  -0.556  1.00  0.00           O  
HETATM   19  O7  UNL     1       7.420  -0.855   1.504  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.782   1.212  -0.955  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.471   0.917  -1.265  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.664   0.047   0.301  1.00  0.00           C  
HETATM   23  O8  UNL     1      -0.307   0.487   1.402  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.003  -0.253   0.086  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.978  -0.085   1.057  1.00  0.00           C  
HETATM   26  O9  UNL     1      -2.696   0.387   2.288  1.00  0.00           O  
HETATM   27  H1  UNL     1      -7.062   0.880   1.887  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.626   1.702   1.083  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.705   1.455   2.874  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.667  -1.105  -0.090  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.873  -1.430  -2.412  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.606  -0.756  -2.660  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.666  -0.757   1.489  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.946  -0.267   2.071  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.973  -1.627   1.260  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.432   1.770  -1.616  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.050   1.241  -2.190  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.934   0.692   2.800  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5    6
CONECT    5   30
CONECT    6    7    7   31
CONECT    7    8   24
CONECT    8    9
CONECT    9   10   10   32
CONECT   10   11   22
CONECT   11   12   12   21
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   20
CONECT   15   16
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   35
CONECT   20   21   21   36
CONECT   21   37
CONECT   22   23   23   24
CONECT   24   25   25
CONECT   25   26
CONECT   26   38
END

HMDB0041777
     RDKit          3D
Tectorigenin 4'-sulfate
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.9644    1.0118    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813   -0.2285    1.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -0.4065    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338   -0.8865   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9472   -1.2175   -0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.0510   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245   -0.7370   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.9075   -2.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.6185   -1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -0.1291   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    0.2031   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -0.1964    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    0.0835    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401    0.7977    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    1.0685    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458   -0.0602    0.1524 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2848   -1.0917   -0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412    0.7101   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203   -0.8547    1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    1.2117   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    0.9175   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    0.0475    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    0.4868    1.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -0.2535    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -0.0846    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    0.3866    2.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0618    0.8801    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263    1.7017    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051    1.4547    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6666   -1.1046   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -1.4297   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -0.7556   -2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -0.7573    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -0.2667    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9726   -1.6270    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    1.7704   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    1.2411   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    0.6916    2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 14 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 24  7  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 26 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tectorigenin 4'-sulfuric acid	Generator
Tectorigenin 4'-sulphate	Generator
Tectorigenin 4'-sulphuric acid	Generator
[4-(5,7-Dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonate	HMDB
[4-(5,7-Dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulphonate	HMDB
[4-(5,7-Dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulphonic acid	HMDB

Chemical Formula

C₁₆H₁₂O₉S

Average Molecular Weight

380.326

Monoisotopic Molecular Weight

380.020202672

IUPAC Name

[4-(5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid

Traditional Name

[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C16H12O9S/c1-23-16-11(17)6-12-13(15(16)19)14(18)10(7-24-12)8-2-4-9(5-3-8)25-26(20,21)22/h2-7,17,19H,1H3,(H,20,21,22)

InChI Key

YCLRZPRGSLQMFZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Hydroxyisoflavonoid
Chromone
Phenylsulfate
Benzopyran
1-benzopyran
Arylsulfate
Phenoxy compound
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Sulfuric acid ester
Benzenoid
Sulfate-ester
Sulfuric acid monoester
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Organic sulfuric acid or derivatives
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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
Water Solubility	0.28 g/L	ALOGPS
logP	0.96	ALOGPS
logP	2.44	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.14 m³·mol⁻¹	ChemAxon
Polarizability	35.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.858	30932474
DeepCCS	[M-H]-	182.5	30932474
DeepCCS	[M-2H]-	216.211	30932474
DeepCCS	[M+Na]+	191.439	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.1	32859911
AllCCS	[M+NH4]+	187.0	32859911
AllCCS	[M+Na]+	187.8	32859911
AllCCS	[M-H]-	179.8	32859911
AllCCS	[M+Na-2H]-	179.4	32859911
AllCCS	[M+HCOO]-	179.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.73 minutes	32390414
Predicted by Siyang on May 30, 2022	12.642 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2139.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	277.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	136.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	499.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	688.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	121.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1050.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	425.0 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	1483.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	304.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	402.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	444.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	165.4 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	162.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tectorigenin 4'-sulfate	COC1=C(O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(OS(O)(=O)=O)C=C1	5252.5	Standard polar	33892256
Tectorigenin 4'-sulfate	COC1=C(O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(OS(O)(=O)=O)C=C1	2921.4	Standard non polar	33892256
Tectorigenin 4'-sulfate	COC1=C(O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(OS(O)(=O)=O)C=C1	3293.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tectorigenin 4'-sulfate,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(=O)C2=C1O	3496.8	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,1TMS,isomer #2	COC1=C(O)C=C2OC=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(=O)C2=C1O[Si](C)(C)C	3475.4	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,1TMS,isomer #3	COC1=C(O)C=C2OC=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(=O)C2=C1O	3496.7	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(=O)C2=C1O[Si](C)(C)C	3452.1	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,2TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C2OC=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(=O)C2=C1O	3449.8	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,2TMS,isomer #3	COC1=C(O)C=C2OC=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C	3408.1	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C	3398.9	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2OC=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C	3476.2	Standard non polar	33892256
Tectorigenin 4'-sulfate,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(=O)C2=C1O	3782.5	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,1TBDMS,isomer #2	COC1=C(O)C=C2OC=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3774.9	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,1TBDMS,isomer #3	COC1=C(O)C=C2OC=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O	3738.3	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(OS(=O)(=O)O)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3976.8	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,2TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O	3933.0	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,2TBDMS,isomer #3	COC1=C(O)C=C2OC=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3879.3	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4063.4	Semi standard non polar	33892256
Tectorigenin 4'-sulfate,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4231.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tectorigenin 4'-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0649000000-f3f21d6cc1aab1336c2c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tectorigenin 4'-sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-0l0t-1333930000-f1c3f16bf1908d3aecf8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tectorigenin 4'-sulfate 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 - Tectorigenin 4'-sulfate 10V, Positive-QTOF	splash10-001i-0119000000-39f8376ae433c41b05e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 4'-sulfate 20V, Positive-QTOF	splash10-0gx0-0159000000-0ced25d1b7b812400ff8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 4'-sulfate 40V, Positive-QTOF	splash10-03xr-9780000000-cb865f5d4ffc1f6ee7d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 4'-sulfate 10V, Negative-QTOF	splash10-004i-0019000000-17dcea06c8aa0ae06657	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 4'-sulfate 20V, Negative-QTOF	splash10-0032-0093000000-30a99d21019a76130139	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 4'-sulfate 40V, Negative-QTOF	splash10-001i-2190000000-d8e37537f384c2ef6386	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 4'-sulfate 10V, Negative-QTOF	splash10-0fb9-0009000000-273dc83eaf174ac7103e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 4'-sulfate 20V, Negative-QTOF	splash10-004j-0009000000-197467336a9507c24e6d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 4'-sulfate 40V, Negative-QTOF	splash10-0a4i-5297000000-2890fe97e51bbc60794e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 4'-sulfate 10V, Positive-QTOF	splash10-001i-0009000000-9117ee743b6a673ce5a8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 4'-sulfate 20V, Positive-QTOF	splash10-03di-0009000000-48d106283f8b84ea7f35	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 4'-sulfate 40V, Positive-QTOF	splash10-0a4j-0090000000-46db6698b15862af440d	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

FDB029950

KNApSAcK ID

Not Available

Chemspider ID

30777649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753206

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

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

Showing metabocard for Tectorigenin 4'-sulfate (HMDB0041777)

MOL for HMDB0041777 (Tectorigenin 4'-sulfate)

3D MOL for HMDB0041777 (Tectorigenin 4'-sulfate)

3D SDF for HMDB0041777 (Tectorigenin 4'-sulfate)

3D-SDF for HMDB0041777 (Tectorigenin 4'-sulfate)

PDB for HMDB0041777 (Tectorigenin 4'-sulfate)

3D PDB for HMDB0041777 (Tectorigenin 4'-sulfate)

SMILES for HMDB0041777 (Tectorigenin 4'-sulfate)

INCHI for HMDB0041777 (Tectorigenin 4'-sulfate)

Structure for HMDB0041777 (Tectorigenin 4'-sulfate)

3D Structure for HMDB0041777 (Tectorigenin 4'-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra