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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2018-04-09 17:55:27 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240265

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Puerarin

Description

Puerarin, also known as Kakonein, is a member of the class of compounds known as isoflavonoid C-glycosides. These compounds are C-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Puerarin is considered a slightly soluble (in water), acidic compound. Puerarin can be synthesized into puerarin xyloside. Puerarin is found in a number of plants and herbs, such as the root of the kudzu plant.

Structure

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

      
  Mrv1652304091820022D          

 30 33  0  0  0  0            999 V2000
 9979.0227 9981.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8744 9979.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.4434 9978.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9979.0227 9984.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.3086 9983.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8776 9982.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8776 9984.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4506 9984.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4506 9984.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9979.7361 9983.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9979.7361 9982.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4506 9982.4648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9981.1651 9982.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9981.1651 9983.7022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9984.7294 9979.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0151 9980.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3005 9979.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3005 9979.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0150 9978.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.7294 9979.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4500 9981.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.7354 9981.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.7353 9980.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4499 9979.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8751 9981.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.1607 9981.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.1607 9980.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8751 9979.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5896 9980.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5896 9981.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13  6  1  1  0  0  0
 14  7  1  6  0  0  0
  9  8  1  1  0  0  0
 10  4  1  6  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
 20 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  1 22  1  0  0  0  0
 12 21  1  6  0  0  0
 20  3  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 28  2  2  0  0  0  0
 26 21  2  0  0  0  0
 24 27  2  0  0  0  0
 29 17  1  0  0  0  0
M  END

HMDB0240265
     RDKit          3D
Puerarin
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.5628    0.6044    2.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    0.4023    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -0.2211    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -0.5381   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    0.4798   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379    0.1972   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189   -1.1148   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -1.3712   -2.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -2.1033   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -1.8027   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -0.4499   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.0488   -0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    0.5574    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    0.9551    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624    0.6225    0.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0607   -0.5241   -0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -1.1935   -0.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3684   -2.4010   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -3.3405   -0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593   -0.2910   -0.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3925   -0.2859    0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263    1.1036   -0.9834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0573    1.2242   -2.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    1.6930   -0.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2440    2.8314    0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    1.5970    2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    2.0220    2.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    1.8469    3.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    1.4542    2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    0.8153    1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    1.4865   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070    0.9929   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7309   -1.4353   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -3.1206   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -2.6748   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.9436   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    0.3021    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -1.5554    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -2.1869   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -2.9315   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -3.3228    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633   -0.7316   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192   -1.1120    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152    1.7537   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    1.5260   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    2.0047   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    3.4081    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    1.8462    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    2.3399    4.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.6341    3.6267 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
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 10  4  1  0
 30 13  1  0
 24 15  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  1
 17 38  1  1
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  6
 21 43  1  0
 22 44  1  1
 23 45  1  0
 24 46  1  6
 25 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

      
  Mrv1652304091820022D          

 30 33  0  0  0  0            999 V2000
 9979.0227 9981.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8744 9979.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.4434 9978.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9979.0227 9984.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.3086 9983.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8776 9982.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8776 9984.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4506 9984.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4506 9984.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9979.7361 9983.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9979.7361 9982.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4506 9982.4648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9981.1651 9982.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9981.1651 9983.7022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9984.7294 9979.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0151 9980.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3005 9979.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3005 9979.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.0150 9978.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.7294 9979.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4500 9981.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.7354 9981.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.7353 9980.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.4499 9979.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8751 9981.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.1607 9981.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.1607 9980.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.8751 9979.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5896 9980.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.5896 9981.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13  6  1  1  0  0  0
 14  7  1  6  0  0  0
  9  8  1  1  0  0  0
 10  4  1  6  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
 20 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  1 22  1  0  0  0  0
 12 21  1  6  0  0  0
 20  3  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 28  2  2  0  0  0  0
 26 21  2  0  0  0  0
 24 27  2  0  0  0  0
 29 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240265

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1

> <INCHI_KEY>
HKEAFJYKMMKDOR-VPRICQMDSA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.3781

> <EXACT_MASS>
416.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.18731577771669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.02688319366666661

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.96382450844034

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.029875705606582

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192629201714

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
102.8203

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
puerarin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240265
     RDKit          3D
Puerarin
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.5628    0.6044    2.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    0.4023    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -0.2211    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -0.5381   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    0.4798   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379    0.1972   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189   -1.1148   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -1.3712   -2.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -2.1033   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -1.8027   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -0.4499   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.0488   -0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    0.5574    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    0.9551    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624    0.6225    0.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0607   -0.5241   -0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -1.1935   -0.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3684   -2.4010   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -3.3405   -0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593   -0.2910   -0.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3925   -0.2859    0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263    1.1036   -0.9834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0573    1.2242   -2.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    1.6930   -0.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2440    2.8314    0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    1.5970    2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    2.0220    2.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    1.8469    3.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    1.4542    2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    0.8153    1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    1.4865   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070    0.9929   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7309   -1.4353   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -3.1206   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -2.6748   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.9436   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    0.3021    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -1.5554    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -2.1869   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -2.9315   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -3.3228    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633   -0.7316   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192   -1.1120    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152    1.7537   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    1.5260   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    2.0047   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    3.4081    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    1.8462    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    2.3399    4.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.6341    3.6267 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
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 10  4  1  0
 30 13  1  0
 24 15  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  1
 17 38  1  1
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  6
 21 43  1  0
 22 44  1  1
 23 45  1  0
 24 46  1  6
 25 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

HEADER    PROTEIN                                 09-APR-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-APR-18         0                                  
HETATM    1  O   UNK     0    8627.5098632.390   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8632.8328627.755   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8639.4948626.990   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8627.5098637.011   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8626.1768636.245   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8632.8388633.933   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8632.8388637.011   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8630.1748638.550   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8630.1748637.014   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8628.8418636.244   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8628.8418634.704   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8630.1748633.934   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8631.5088634.704   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8631.5088636.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8638.1628629.301   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8636.8288630.071   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8635.4948629.301   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8635.4948627.761   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8636.8288626.991   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8638.1628627.761   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8630.1738632.384   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8628.8398631.614   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8628.8398630.074   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8630.1738629.303   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    8632.8348632.384   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    8631.5008631.614   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8631.5008630.074   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8632.8348629.304   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8634.1678630.074   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8634.1678631.614   0.000  0.00  0.00           C+0
CONECT    1   22                                                            
CONECT    2   28                                                            
CONECT    3   20                                                            
CONECT    4    5   10                                                       
CONECT    5    4                                                            
CONECT    6   13                                                            
CONECT    7   14                                                            
CONECT    8    9                                                            
CONECT    9   10   14    8                                                  
CONECT   10    9   11    4                                                  
CONECT   11   10   12                                                       
CONECT   12   13   11   21                                                  
CONECT   13   12   14    6                                                  
CONECT   14    9   13    7                                                  
CONECT   15   16   20                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15    3                                                  
CONECT   21   22   12   26                                                  
CONECT   22   21   23    1                                                  
CONECT   23   22   24                                                       
CONECT   24   23   27                                                       
CONECT   25   26   30                                                       
CONECT   26   27   25   21                                                  
CONECT   27   26   28   24                                                  
CONECT   28   27   29    2                                                  
CONECT   29   28   30   17                                                  
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0240265
HETATM    1  O1  UNL     1       3.563   0.604   2.069  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.552   0.402   1.345  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.761  -0.221   0.152  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.062  -0.538  -0.390  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.910   0.480  -0.852  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.138   0.197  -1.378  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.619  -1.115  -1.481  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.844  -1.371  -2.020  1.00  0.00           O  
HETATM    9  C7  UNL     1       5.784  -2.103  -1.022  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.552  -1.803  -0.500  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.621  -0.450  -0.646  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.450  -0.049  -0.208  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.224   0.557   0.925  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.072   0.955   1.278  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.162   0.622   0.410  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.061  -0.524  -0.334  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.298  -1.193  -0.321  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.368  -2.401  -1.187  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.404  -3.341  -0.731  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.459  -0.291  -0.553  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.392  -0.286   0.510  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.126   1.104  -0.983  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.057   1.224  -2.387  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.916   1.693  -0.285  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.244   2.831   0.402  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.250   1.597   2.488  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.464   2.022   2.974  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.149   1.847   3.339  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.117   1.454   2.981  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.297   0.815   1.778  1.00  0.00           C  
HETATM   31  H1  UNL     1       4.533   1.486  -0.768  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.807   0.993  -1.748  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.731  -1.435  -1.569  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.139  -3.121  -1.092  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.970  -2.675  -0.147  1.00  0.00           H  
HETATM   36  H6  UNL     1       1.788  -0.944  -1.578  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.002   0.302   1.252  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.387  -1.555   0.767  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.086  -2.187  -2.238  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.353  -2.932  -1.169  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.504  -3.323   0.253  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.063  -0.732  -1.405  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.219  -1.112   1.065  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.015   1.754  -0.656  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.935   1.526  -2.708  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.261   2.005  -1.202  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.460   3.408   0.618  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.329   1.846   2.580  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.359   2.340   4.276  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.935   1.634   3.627  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4   11   11
CONECT    4    5    5   10
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8    9
CONECT    8   33
CONECT    9   10   10   34
CONECT   10   35
CONECT   11   12   36
CONECT   12   13
CONECT   13   14   14   30
CONECT   14   15   26
CONECT   15   16   24   37
CONECT   16   17
CONECT   17   18   20   38
CONECT   18   19   39   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23   24   44
CONECT   23   45
CONECT   24   25   46
CONECT   25   47
CONECT   26   27   28   28
CONECT   27   48
CONECT   28   29   49
CONECT   29   30   30   50
END

HMDB0240265
     RDKit          3D
Puerarin
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.5628    0.6044    2.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    0.4023    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -0.2211    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -0.5381   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    0.4798   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379    0.1972   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6189   -1.1148   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -1.3712   -2.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -2.1033   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -1.8027   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -0.4499   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.0488   -0.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    0.5574    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    0.9551    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624    0.6225    0.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0607   -0.5241   -0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -1.1935   -0.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3684   -2.4010   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -3.3405   -0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593   -0.2910   -0.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3925   -0.2859    0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263    1.1036   -0.9834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0573    1.2242   -2.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    1.6930   -0.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2440    2.8314    0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    1.5970    2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    2.0220    2.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485    1.8469    3.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    1.4542    2.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    0.8153    1.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    1.4865   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070    0.9929   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7309   -1.4353   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -3.1206   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -2.6748   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -0.9436   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    0.3021    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -1.5554    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860   -2.1869   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -2.9315   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -3.3228    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633   -0.7316   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192   -1.1120    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152    1.7537   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    1.5260   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    2.0047   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    3.4081    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    1.8462    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    2.3399    4.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    1.6341    3.6267 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
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 10  4  1  0
 30 13  1  0
 24 15  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  1
 17 38  1  1
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  6
 21 43  1  0
 22 44  1  1
 23 45  1  0
 24 46  1  6
 25 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Daidzein 8-C-glucoside	HMDB
Kakonein	HMDB, MeSH

Chemical Formula

C₂₁H₂₀O₉

Average Molecular Weight

416.3781

Monoisotopic Molecular Weight

416.110732238

IUPAC Name

7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

Traditional Name

puerarin

CAS Registry Number

3681-99-0

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1

InChI Key

HKEAFJYKMMKDOR-VPRICQMDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid c-glycosides. These are c-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 C-glycosides

Direct Parent

Isoflavonoid C-glycosides

Alternative Parents

Substituents

Isoflavonoid c-glycoside
Isoflavonoid-8-c-glycoside
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
Hexose monosaccharide
C-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

C-glycosyl compound (CHEBI:8633 )
hydroxyisoflavone (CHEBI:8633 )
isoflavones (C10524 )
Isoflavonoids (C10524 )

Ontology

Not Available

Exogenous (HMDB: HMDB0240265)

Process

Not Available

Role

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	196.401	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001492

Predicted Molecular Properties

Property	Value	Source
logP	0.48	ALOGPS
logP	-0.027	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.03	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.82 m³·mol⁻¹	ChemAxon
Polarizability	41.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	191.872	31661259
DarkChem	[M-H]-	182.788	31661259
DeepCCS	[M+H]+	190.611	30932474
DeepCCS	[M-H]-	188.548	30932474
DeepCCS	[M-2H]-	221.789	30932474
DeepCCS	[M+Na]+	196.524	30932474
AllCCS	[M+H]+	199.8	32859911
AllCCS	[M+H-H2O]+	197.1	32859911
AllCCS	[M+NH4]+	202.3	32859911
AllCCS	[M+Na]+	203.0	32859911
AllCCS	[M-H]-	198.6	32859911
AllCCS	[M+Na-2H]-	199.0	32859911
AllCCS	[M+HCOO]-	199.6	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.	4.23 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4341 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.04 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1493.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	111.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	323.7 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	354.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	532.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	609.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	216.2 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	1045.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	212.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	465.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	430.5 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	161.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Puerarin	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1	4514.3	Standard polar	33892256
Puerarin	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1	3633.6	Standard non polar	33892256
Puerarin	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1	4165.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Puerarin,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O	3922.5	Semi standard non polar	33892256
Puerarin,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)O[C@H](CO)[C@@H](O)[C@@H]1O	3932.2	Semi standard non polar	33892256
Puerarin,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)O[C@H](CO)[C@H]1O	3939.5	Semi standard non polar	33892256
Puerarin,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@H]1O	3936.0	Semi standard non polar	33892256
Puerarin,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4013.7	Semi standard non polar	33892256
Puerarin,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=CC=C3C2=O)C=C1	3984.7	Semi standard non polar	33892256
Puerarin,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O	3838.6	Semi standard non polar	33892256
Puerarin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3864.1	Semi standard non polar	33892256
Puerarin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=CC=C3C2=O)C=C1	3835.9	Semi standard non polar	33892256
Puerarin,2TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)O[C@H](CO)[C@H]1O[Si](C)(C)C	3800.1	Semi standard non polar	33892256
Puerarin,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3851.3	Semi standard non polar	33892256
Puerarin,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O)=CC=C3C2=O)C=C1	3828.2	Semi standard non polar	33892256
Puerarin,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=CC=C3C2=O)C=C1	3918.5	Semi standard non polar	33892256
Puerarin,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O	3834.5	Semi standard non polar	33892256
Puerarin,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3787.7	Semi standard non polar	33892256
Puerarin,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3779.3	Semi standard non polar	33892256
Puerarin,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3807.5	Semi standard non polar	33892256
Puerarin,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3863.8	Semi standard non polar	33892256
Puerarin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=CC=C3C2=O)C=C1	3819.2	Semi standard non polar	33892256
Puerarin,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@H]1O	3783.5	Semi standard non polar	33892256
Puerarin,2TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	3808.1	Semi standard non polar	33892256
Puerarin,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O	3786.8	Semi standard non polar	33892256
Puerarin,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3720.8	Semi standard non polar	33892256
Puerarin,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C3C2=O)C=C1	3786.0	Semi standard non polar	33892256
Puerarin,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3727.0	Semi standard non polar	33892256
Puerarin,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3746.3	Semi standard non polar	33892256
Puerarin,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O)=CC=C3C2=O)C=C1	3727.1	Semi standard non polar	33892256
Puerarin,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=CC=C3C2=O)C=C1	3739.8	Semi standard non polar	33892256
Puerarin,3TMS,isomer #16	C[Si](C)(C)O[C@H]1[C@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3715.4	Semi standard non polar	33892256
Puerarin,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=CC=C3C2=O)C=C1	3797.7	Semi standard non polar	33892256
Puerarin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3734.2	Semi standard non polar	33892256
Puerarin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O)=CC=C3C2=O)C=C1	3735.7	Semi standard non polar	33892256
Puerarin,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3729.0	Semi standard non polar	33892256
Puerarin,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C)=CC=C3C2=O)C=C1	3787.2	Semi standard non polar	33892256
Puerarin,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3727.7	Semi standard non polar	33892256
Puerarin,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3747.7	Semi standard non polar	33892256
Puerarin,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3727.4	Semi standard non polar	33892256
Puerarin,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3734.4	Semi standard non polar	33892256
Puerarin,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3752.6	Semi standard non polar	33892256
Puerarin,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3696.0	Semi standard non polar	33892256
Puerarin,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3697.4	Semi standard non polar	33892256
Puerarin,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3735.5	Semi standard non polar	33892256
Puerarin,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3695.1	Semi standard non polar	33892256
Puerarin,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C3C2=O)C=C1	3743.0	Semi standard non polar	33892256
Puerarin,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C3C2=O)C=C1	3751.9	Semi standard non polar	33892256
Puerarin,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3695.1	Semi standard non polar	33892256
Puerarin,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O)=CC=C3C2=O)C=C1	3729.3	Semi standard non polar	33892256
Puerarin,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C(O[Si](C)(C)C)=CC=C3C2=O)C=C1	3741.3	Semi standard non polar	33892256
Puerarin,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3724.4	Semi standard non polar	33892256
Puerarin,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3747.5	Semi standard non polar	33892256
Puerarin,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3664.7	Semi standard non polar	33892256
Puerarin,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3668.3	Semi standard non polar	33892256
Puerarin,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3704.5	Semi standard non polar	33892256
Puerarin,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3702.0	Semi standard non polar	33892256
Puerarin,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3698.8	Semi standard non polar	33892256
Puerarin,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3724.5	Semi standard non polar	33892256
Puerarin,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3707.6	Semi standard non polar	33892256
Puerarin,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3710.0	Semi standard non polar	33892256
Puerarin,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3744.5	Semi standard non polar	33892256
Puerarin,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3706.5	Semi standard non polar	33892256
Puerarin,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3735.3	Semi standard non polar	33892256
Puerarin,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C3C2=O)C=C1	3741.1	Semi standard non polar	33892256
Puerarin,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C3=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3757.9	Semi standard non polar	33892256
Puerarin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O	4195.3	Semi standard non polar	33892256
Puerarin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)O[C@H](CO)[C@@H](O)[C@@H]1O	4195.8	Semi standard non polar	33892256
Puerarin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)O[C@H](CO)[C@H]1O	4196.8	Semi standard non polar	33892256
Puerarin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@H]1O	4201.6	Semi standard non polar	33892256
Puerarin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4256.3	Semi standard non polar	33892256
Puerarin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=CC=C3C2=O)C=C1	4227.4	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C(C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O	4375.6	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4367.1	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O)=CC=C3C2=O)C=C1	4371.5	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	4291.7	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4374.9	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(O)=CC=C3C2=O)C=C1	4371.2	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4430.8	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O	4366.3	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4299.6	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4291.0	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4328.1	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4363.3	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=CC=C3C2=O)C=C1	4345.5	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4284.6	Semi standard non polar	33892256
Puerarin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4297.6	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C(C)(C)C)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O	4569.9	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4413.1	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4560.0	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4443.4	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4446.8	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=CC=C3C2=O)C=C1	4511.3	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=CC=C3C2=O)C=C1	4513.6	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4396.2	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4589.5	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4446.3	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O)=CC=C3C2=O)C=C1	4503.7	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C(C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4454.6	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4582.8	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C(C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4446.0	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C(C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4474.3	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4500.0	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4508.1	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4532.1	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4389.5	Semi standard non polar	33892256
Puerarin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4401.4	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C(C)(C)C)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4666.2	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4529.3	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4672.9	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4676.6	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4561.3	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)C(O)=CC=C3C2=O)C=C1	4615.9	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=COC3=C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)C(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4675.8	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C(C)(C)C)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4673.8	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C(C)(C)C)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4684.2	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C(C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4548.0	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C(C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4560.6	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O[Si](C)(C)C(C)(C)C)C=CC3=C2OC=C(C2=CC=C(O)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4574.5	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4608.4	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4619.7	Semi standard non polar	33892256
Puerarin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](C2=C(O)C=CC3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C3=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4625.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Puerarin GC-MS (TMS_3_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Puerarin GC-MS (TMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Puerarin GC-MS (TMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Puerarin GC-MS (TMS_5_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Puerarin GC-MS (TBDMS_3_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Puerarin GC-MS (TBDMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Puerarin GC-MS (TBDMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Puerarin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Puerarin GC-MS ("Puerarin,3TMS,#13" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin ESI-TOF 10V, Negative-QTOF	splash10-014i-0000900000-a447d2afd42a9adc0525	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin ESI-TOF , Negative-QTOF	splash10-014i-0000900010-b863ae3f0b9ed17d9a39	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin ESI-TOF 30V, Negative-QTOF	splash10-00kb-0090000000-f3c4a0b4e3177f12510c	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin ESI-TOF 10V, Negative-QTOF	splash10-014i-0000900000-7fed27e6dfa7750805dd	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin ESI-TOF 40V, Negative-QTOF	splash10-014i-0090000000-f75bdf7912e48c207955	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin ESI-TOF 20V, Negative-QTOF	splash10-014i-0030900000-10d084d95d3435217c83	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin LC-ESI-QTOF , negative-QTOF	splash10-014i-0090400000-481c4f8fe95244f15005	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin LC-ESI-QTOF , negative-QTOF	splash10-014i-0090000000-ac8678cf06d1e6bce654	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin LC-ESI-QTOF , negative-QTOF	splash10-014i-0090300000-5d6a0eab5c14814a4876	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin LC-ESI-ITTOF , negative-QTOF	splash10-014j-0090000000-855096dd52732f7b802e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin LC-ESI-TOF , negative-QTOF	splash10-014i-0000900000-a447d2afd42a9adc0525	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin LC-ESI-TOF , negative-QTOF	splash10-00kb-0090000000-f3c4a0b4e3177f12510c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin LC-ESI-TOF , negative-QTOF	splash10-014i-0090000000-f75bdf7912e48c207955	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin LC-ESI-TOF , negative-QTOF	splash10-014i-0030900000-10d084d95d3435217c83	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin LC-ESI-QTOF , positive-QTOF	splash10-014j-0092000000-03ba756c29bd3277b6df	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin LC-ESI-QTOF , positive-QTOF	splash10-014j-0094400000-200fe93c295eb613d556	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin LC-ESI-QTOF , positive-QTOF	splash10-014j-0094300000-4b73ac74f54128ae757c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin 30V, Positive-QTOF	splash10-00kb-0090000000-f3c4a0b4e3177f12510c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Puerarin 10V, Positive-QTOF	splash10-014i-0096800000-d6312c27002bfd46810b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puerarin 10V, Positive-QTOF	splash10-014j-0006900000-72f7b6dd0e4eec3d3ade	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puerarin 20V, Positive-QTOF	splash10-00kb-4329200000-2e230239b6cd7477ddda	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puerarin 40V, Positive-QTOF	splash10-001i-5192000000-ea47ef7f757cec0586aa	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puerarin 10V, Negative-QTOF	splash10-014i-1023900000-1ecfa6960eb10debbb7f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puerarin 20V, Negative-QTOF	splash10-0v4j-9288300000-111a550d30fb2d6bd290	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Puerarin 40V, Negative-QTOF	splash10-0f6x-9161000000-9780d6d0c4232c48e84e	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

DB12290

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Puerarin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

8633

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1665221

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Puerarin (HMDB0240265)

MOL for HMDB0240265 (Puerarin)

3D MOL for HMDB0240265 (Puerarin)

3D SDF for HMDB0240265 (Puerarin)

3D-SDF for HMDB0240265 (Puerarin)

PDB for HMDB0240265 (Puerarin)

3D PDB for HMDB0240265 (Puerarin)

SMILES for HMDB0240265 (Puerarin)

INCHI for HMDB0240265 (Puerarin)

Structure for HMDB0240265 (Puerarin)

3D Structure for HMDB0240265 (Puerarin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra