Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:42:17 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041778

Secondary Accession Numbers

HMDB41778

Metabolite Identification

Common Name

Tectorigenin 7-sulfate

Description

Tectorigenin 7-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 7-sulfate.

Structure

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


  Mrv0541 02271201282D          

 26 28  0  0  0  0            999 V2000
   -1.2915   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -0.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -0.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387   -1.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    2.3582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    3.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665    2.3582    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
 22 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

HMDB0041778
     RDKit          3D
Tectorigenin 7-sulfate
 38 40  0  0  0  0  0  0  0  0999 V2000
    4.1054   -0.4325    2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    0.6958    2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    0.6890    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    0.8792   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    1.1008   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -0.0992   -0.6634 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1969   -1.4357   -0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    0.2928   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -0.3040   -2.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.8614   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    0.6418   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    0.6243   -2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.4219   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    0.2141   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -0.0149   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -1.0017    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -1.1866    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673   -0.3726   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3321   -0.5307   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    0.6209   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    0.7839   -1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.2236    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    0.0372    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    0.4399    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.4634    1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    0.2719    2.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -0.2848    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -0.5587    3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -1.3840    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    0.5987   -2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    1.0143   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    0.4080   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -1.6457    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287   -1.9601    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8884   -1.1168   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1608    1.2494   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    1.5567   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.1062    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 24 11  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 16 33  1  0
 17 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
   -1.2915   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -0.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -0.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387   -1.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    2.3582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    3.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665    2.3582    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
 22 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>
HMDB0041778

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
KUJUUJDSDSCNMZ-UHFFFAOYSA-N

> <FORMULA>
C16H12O9S

> <MOLECULAR_WEIGHT>
380.326

> <EXACT_MASS>
380.020202672

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.21417280975777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
2.4438877776666663

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.475002847126365

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.592873751882961

> <JCHEM_PKA_STRONGEST_BASIC>
-4.686649955629876

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
88.13789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041778
     RDKit          3D
Tectorigenin 7-sulfate
 38 40  0  0  0  0  0  0  0  0999 V2000
    4.1054   -0.4325    2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    0.6958    2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    0.6890    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    0.8792   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    1.1008   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -0.0992   -0.6634 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1969   -1.4357   -0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    0.2928   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -0.3040   -2.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.8614   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    0.6418   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    0.6243   -2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.4219   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    0.2141   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -0.0149   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -1.0017    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -1.1866    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673   -0.3726   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3321   -0.5307   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    0.6209   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    0.7839   -1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.2236    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    0.0372    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    0.4399    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.4634    1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    0.2719    2.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -0.2848    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -0.5587    3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -1.3840    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    0.5987   -2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    1.0143   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    0.4080   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -1.6457    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287   -1.9601    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8884   -1.1168   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1608    1.2494   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    1.5567   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.1062    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 24 11  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 16 33  1  0
 17 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      -2.411  -1.758   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.411  -0.218   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.077   0.552   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.077   2.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.256   2.862   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.590   2.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.590   0.552   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.256  -0.218   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.256  -1.758   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.924  -0.218   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.924  -1.758   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.257   0.552   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.257   2.092   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.924   2.862   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.591  -0.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.591  -1.758   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.925  -2.528   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.259  -1.758   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.259  -0.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.925   0.552   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.592  -2.528   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.411   2.862   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      -2.411   4.402   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      -2.411   5.942   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.951   4.402   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.871   4.402   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                                                            
CONECT   22    4   23                                                       
CONECT   23   22   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    HMDB0041778
HETATM    1  C1  UNL     1       4.105  -0.432   2.778  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.478   0.696   2.248  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.674   0.689   1.121  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.094   0.879  -0.163  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.444   1.101  -0.378  1.00  0.00           O  
HETATM    6  S1  UNL     1       5.582  -0.099  -0.663  1.00  0.00           S  
HETATM    7  O3  UNL     1       5.197  -1.436  -0.115  1.00  0.00           O  
HETATM    8  O4  UNL     1       6.907   0.293  -0.029  1.00  0.00           O  
HETATM    9  O5  UNL     1       5.888  -0.304  -2.309  1.00  0.00           O  
HETATM   10  C4  UNL     1       2.248   0.861  -1.241  1.00  0.00           C  
HETATM   11  C5  UNL     1       0.903   0.642  -1.037  1.00  0.00           C  
HETATM   12  O6  UNL     1       0.094   0.624  -2.062  1.00  0.00           O  
HETATM   13  C6  UNL     1      -1.179   0.422  -1.923  1.00  0.00           C  
HETATM   14  C7  UNL     1      -1.756   0.214  -0.697  1.00  0.00           C  
HETATM   15  C8  UNL     1      -3.210  -0.015  -0.559  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.729  -1.002   0.240  1.00  0.00           C  
HETATM   17  C10 UNL     1      -5.106  -1.187   0.344  1.00  0.00           C  
HETATM   18  C11 UNL     1      -5.967  -0.373  -0.360  1.00  0.00           C  
HETATM   19  O7  UNL     1      -7.332  -0.531  -0.278  1.00  0.00           O  
HETATM   20  C12 UNL     1      -5.469   0.621  -1.165  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.093   0.784  -1.251  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.939   0.224   0.422  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.449   0.037   1.533  1.00  0.00           O  
HETATM   24  C15 UNL     1       0.414   0.440   0.262  1.00  0.00           C  
HETATM   25  C16 UNL     1       1.297   0.463   1.338  1.00  0.00           C  
HETATM   26  O9  UNL     1       0.855   0.272   2.602  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.216  -0.285   2.673  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.903  -0.559   3.857  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.817  -1.384   2.277  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.731   0.599  -2.723  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.590   1.014  -2.266  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.859   0.408  -2.793  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.080  -1.646   0.796  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.529  -1.960   0.969  1.00  0.00           H  
HETATM   35  H9  UNL     1      -7.888  -1.117  -0.870  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.161   1.249  -1.710  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.705   1.557  -1.877  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.012   0.106   3.011  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   10
CONECT    5    6
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   30
CONECT   10   11   11   31
CONECT   11   12   24
CONECT   12   13
CONECT   13   14   14   32
CONECT   14   15   22
CONECT   15   16   16   21
CONECT   16   17   33
CONECT   17   18   18   34
CONECT   18   19   20
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

HMDB0041778
     RDKit          3D
Tectorigenin 7-sulfate
 38 40  0  0  0  0  0  0  0  0999 V2000
    4.1054   -0.4325    2.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    0.6958    2.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    0.6890    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    0.8792   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    1.1008   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -0.0992   -0.6634 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.1969   -1.4357   -0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066    0.2928   -0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -0.3040   -2.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.8614   -1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    0.6418   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    0.6243   -2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.4219   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    0.2141   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -0.0149   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -1.0017    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -1.1866    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673   -0.3726   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3321   -0.5307   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    0.6209   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    0.7839   -1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.2236    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    0.0372    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    0.4399    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.4634    1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    0.2719    2.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -0.2848    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -0.5587    3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -1.3840    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7315    0.5987   -2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    1.0143   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    0.4080   -2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -1.6457    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287   -1.9601    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8884   -1.1168   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1608    1.2494   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    1.5567   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.1062    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 24 11  1  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 16 33  1  0
 17 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 7-sulfuric acid	Generator
Tectorigenin 7-sulphate	Generator
Tectorigenin 7-sulphuric acid	Generator
[5-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxidanesulfonate	HMDB
[5-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxidanesulphonate	HMDB
[5-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxidanesulphonic acid	HMDB

Chemical Formula

C₁₆H₁₂O₉S

Average Molecular Weight

380.326

Monoisotopic Molecular Weight

380.020202672

IUPAC Name

[5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

Traditional Name

[5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

KUJUUJDSDSCNMZ-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041778)
Cytoplasm (HMDB: HMDB0041778)

Source

Endogenous

Endogenous (HMDB: HMDB0041778)

Plant

Plant (HMDB: HMDB0041778)

Exogenous

Food

Food (HMDB: HMDB0041778)

Not Available

Nutrient (HMDB: HMDB0041778)

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	0.32 g/L	ALOGPS
logP	0.96	ALOGPS
logP	2.44	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4.7	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
DarkChem	[M+H]+	187.224	31661259
DarkChem	[M-H]-	189.081	31661259
DeepCCS	[M+H]+	185.356	30932474
DeepCCS	[M-H]-	182.998	30932474
DeepCCS	[M-2H]-	217.134	30932474
DeepCCS	[M+Na]+	192.331	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tectorigenin 7-sulfate	COC1=C(OS(O)(=O)=O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C1	5443.4	Standard polar	33892256
Tectorigenin 7-sulfate	COC1=C(OS(O)(=O)=O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C1	2972.3	Standard non polar	33892256
Tectorigenin 7-sulfate	COC1=C(OS(O)(=O)=O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C1	3458.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tectorigenin 7-sulfate,1TMS,isomer #1	COC1=C(OS(=O)(=O)O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O[Si](C)(C)C	3477.7	Semi standard non polar	33892256
Tectorigenin 7-sulfate,1TMS,isomer #2	COC1=C(OS(=O)(=O)O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O	3479.3	Semi standard non polar	33892256
Tectorigenin 7-sulfate,1TMS,isomer #3	COC1=C(OS(=O)(=O)O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O	3469.9	Semi standard non polar	33892256
Tectorigenin 7-sulfate,2TMS,isomer #1	COC1=C(OS(=O)(=O)O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C	3445.5	Semi standard non polar	33892256
Tectorigenin 7-sulfate,2TMS,isomer #2	COC1=C(OS(=O)(=O)O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O[Si](C)(C)C	3418.7	Semi standard non polar	33892256
Tectorigenin 7-sulfate,2TMS,isomer #3	COC1=C(OS(=O)(=O)O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O	3454.0	Semi standard non polar	33892256
Tectorigenin 7-sulfate,3TMS,isomer #1	COC1=C(OS(=O)(=O)O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C	3399.4	Semi standard non polar	33892256
Tectorigenin 7-sulfate,3TMS,isomer #1	COC1=C(OS(=O)(=O)O[Si](C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C	3517.3	Standard non polar	33892256
Tectorigenin 7-sulfate,1TBDMS,isomer #1	COC1=C(OS(=O)(=O)O)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3765.8	Semi standard non polar	33892256
Tectorigenin 7-sulfate,1TBDMS,isomer #2	COC1=C(OS(=O)(=O)O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O	3748.9	Semi standard non polar	33892256
Tectorigenin 7-sulfate,1TBDMS,isomer #3	COC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O	3719.0	Semi standard non polar	33892256
Tectorigenin 7-sulfate,2TBDMS,isomer #1	COC1=C(OS(=O)(=O)O)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3954.2	Semi standard non polar	33892256
Tectorigenin 7-sulfate,2TBDMS,isomer #2	COC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3889.1	Semi standard non polar	33892256
Tectorigenin 7-sulfate,2TBDMS,isomer #3	COC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O	3917.4	Semi standard non polar	33892256
Tectorigenin 7-sulfate,3TBDMS,isomer #1	COC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4068.6	Semi standard non polar	33892256
Tectorigenin 7-sulfate,3TBDMS,isomer #1	COC1=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C2OC=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4310.4	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 7-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0249000000-05f9332c8a58a3c3e7f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tectorigenin 7-sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-0kmi-1332930000-f237084c001a501cecca	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tectorigenin 7-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 7-sulfate 10V, Positive-QTOF	splash10-001i-0009000000-4a4435f054c4e0cffed1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 20V, Positive-QTOF	splash10-0gx0-1039000000-8cbf210a681950faf19f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 40V, Positive-QTOF	splash10-02t9-6396000000-7a59485ea20ece1c16d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 10V, Negative-QTOF	splash10-004i-0009000000-1ed8f4295c5c8d92b1b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 20V, Negative-QTOF	splash10-0032-1094000000-8e78635e7558f3066d74	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 40V, Negative-QTOF	splash10-001i-5291000000-ee7a034a6063db2d727e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 10V, Negative-QTOF	splash10-004i-0009000000-0c5535e5d18a0fc80ef6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 20V, Negative-QTOF	splash10-004j-3009000000-a52adcc2cf641ee33e25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 40V, Negative-QTOF	splash10-05mk-7945000000-7c8ed5f985205ea9460f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 10V, Positive-QTOF	splash10-001i-0009000000-5901c68f3dca8dbe529c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 20V, Positive-QTOF	splash10-0udi-0059000000-173be73750c3094a8f58	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tectorigenin 7-sulfate 40V, Positive-QTOF	splash10-0fg2-0191000000-690c29521430dd1c635d	2021-09-24	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

FDB029951

KNApSAcK ID

Not Available

Chemspider ID

30777651

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102292996

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 7-sulfate (HMDB0041778)

MOL for HMDB0041778 (Tectorigenin 7-sulfate)

3D MOL for HMDB0041778 (Tectorigenin 7-sulfate)

3D SDF for HMDB0041778 (Tectorigenin 7-sulfate)

3D-SDF for HMDB0041778 (Tectorigenin 7-sulfate)

PDB for HMDB0041778 (Tectorigenin 7-sulfate)

3D PDB for HMDB0041778 (Tectorigenin 7-sulfate)

SMILES for HMDB0041778 (Tectorigenin 7-sulfate)

INCHI for HMDB0041778 (Tectorigenin 7-sulfate)

Structure for HMDB0041778 (Tectorigenin 7-sulfate)

3D Structure for HMDB0041778 (Tectorigenin 7-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra