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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:09:14 UTC

Update Date

2022-03-07 02:53:42 UTC

HMDB ID

HMDB0033422

Secondary Accession Numbers

HMDB33422

Metabolite Identification

Common Name

(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan

Description

Betavulgaroside VI belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Betavulgaroside VI is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241209282D          

 40 46  0  0  0  0            999 V2000
   -1.2609   -0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    0.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    2.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -2.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -3.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    2.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    3.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    0.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    1.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -1.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -3.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -3.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
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 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
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 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0033422
     RDKit          3D
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahyd...
 64 70  0  0  0  0  0  0  0  0999 V2000
    6.2904    2.1707    2.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    1.2478    1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    0.7914    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -0.1307    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -0.6112    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -1.6011   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -1.3617   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -0.2914   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235    0.2018   -2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    1.2807   -2.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    1.7622   -3.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.7948   -2.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    1.2893   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    0.2477   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.3536    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0326   -2.8049    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -3.0836    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9305   -3.7093   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -4.7803   -0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -2.4639   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -1.3897   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -0.0985   -0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    1.0461   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    1.7275    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    2.6212    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    3.2428    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700    2.9888    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2649    3.6112    1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159    2.1021   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    1.4893   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.8800   -0.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.7042    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    0.0837    2.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.3608   -2.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -1.6277   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -2.6455   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154   -0.1275   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.7939    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    3.1740    2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.1228    3.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.5122    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -2.6107    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    1.3315   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    2.6220   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -0.4844    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5962   -4.9179    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -5.0195   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4830    0.5538    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    0.4024   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -0.6199   -3.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983   -1.9552   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -3.5409   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -0.4596   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062    1.1689    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
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  7  8  1  0
  8  9  2  0
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 39 63  1  0
 40 64  1  0
M  END


  Mrv0541 02241209282D          

 40 46  0  0  0  0            999 V2000
   -1.2609   -0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    0.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    2.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033422

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2

> <INCHI_KEY>
LQRHGTVFFPMWCG-UHFFFAOYSA-N

> <FORMULA>
C30H24O10

> <MOLECULAR_WEIGHT>
544.5056

> <EXACT_MASS>
544.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.71828315352301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
4.19766274

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.257798545162297

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.822574859192049

> <JCHEM_PKA_STRONGEST_BASIC>
-3.287788032460389

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
140.23450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033422
     RDKit          3D
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahyd...
 64 70  0  0  0  0  0  0  0  0999 V2000
    6.2904    2.1707    2.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    1.2478    1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    0.7914    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -0.1307    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -0.6112    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -1.6011   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -1.3617   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -0.2914   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235    0.2018   -2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    1.2807   -2.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    1.7622   -3.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.7948   -2.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    1.2893   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    0.2477   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.3536    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -1.5550    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -2.8049    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -3.0836    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -3.9052    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -3.7093   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -4.7803   -0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -2.4639   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -1.3897   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -0.0985   -0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    1.0461   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    1.7275    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    2.6212    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    3.2428    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700    2.9888    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2649    3.6112    1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159    2.1021   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    1.4893   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.8800   -0.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.7042    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    0.0837    2.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.3608   -2.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -1.6277   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -2.6455   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154   -0.1275   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.7939    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    3.1740    2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.1228    3.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.5122    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -2.6107    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    1.3315   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    2.6220   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -0.4844    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -2.3860    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -4.9179    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -5.0195   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -2.3039   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103    2.8175    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    3.9363    2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9335    3.1871    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9078    1.9050   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583    0.8085   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.6048    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    0.5538    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    0.4024   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -0.6199   -3.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983   -1.9552   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -3.5409   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -0.4596   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062    1.1689    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 25 33  1  0
 25 34  1  0
 34 35  1  0
  9 36  1  0
 36 37  1  0
 37 38  1  0
  5 39  1  0
 39 40  2  0
 40  2  1  0
 37  6  1  0
 14  8  1  0
 34 15  1  0
 33 13  1  0
 23 16  1  0
 32 26  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  6 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
 36 60  1  0
 37 61  1  0
 38 62  1  0
 39 63  1  0
 40 64  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.354  -0.406   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.029   1.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.004   2.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.516   3.491   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.653   4.627   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.217   4.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.081   2.840   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.406   1.380   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.568   0.081   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.541   1.380   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.354   0.406   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.113  -4.464   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.977  -3.327   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.301  -1.867   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.327  -0.567   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.704  -1.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.378  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.516  -3.652   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.191  -5.113   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.730  -5.600   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.406  -7.062   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.814   5.926   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.438   5.763   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.088   4.302   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.113   3.166   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.652   3.329   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.003   4.790   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.250   7.062   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.814   0.893   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.840   2.191   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.541   3.003   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.081  -3.003   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.406  -4.464   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.704  -4.951   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.004  -3.977   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.465  -4.301   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.191  -6.413   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.653  -6.900   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.790  -5.762   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.250  -6.088   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   30                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16    9   15   17                                                  
CONECT   17   16   18   32                                                  
CONECT   18   13   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   22   26                                                       
CONECT   28   23                                                            
CONECT   29   15   30                                                       
CONECT   30   10   26   29   31                                             
CONECT   31    7   30                                                       
CONECT   32   17   33                                                       
CONECT   33   20   32   34                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   39                                                       
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   36   38   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

COMPND    HMDB0033422
HETATM    1  O1  UNL     1       6.290   2.171   2.669  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.584   1.248   1.900  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.384   0.791   2.385  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.653  -0.131   1.647  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.100  -0.611   0.422  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.282  -1.601  -0.303  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.893  -1.362  -0.229  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.349  -0.291  -0.957  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.024   0.202  -2.041  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.508   1.281  -2.793  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.210   1.762  -3.878  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.312   1.795  -2.381  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.358   1.289  -1.288  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.119   0.248  -0.545  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.553  -0.354   0.650  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.336  -1.555   0.353  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.033  -2.805   0.770  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.049  -3.084   1.551  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.829  -3.905   0.423  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.930  -3.709  -0.349  1.00  0.00           C  
HETATM   21  O5  UNL     1      -3.733  -4.780  -0.708  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.275  -2.464  -0.791  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.481  -1.390  -0.441  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.741  -0.098  -0.829  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.402   1.046  -0.082  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.655   1.728   0.303  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.713   2.621   1.361  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.898   3.243   1.694  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.070   2.989   0.977  1.00  0.00           C  
HETATM   30  O7  UNL     1      -7.265   3.611   1.305  1.00  0.00           O  
HETATM   31  C24 UNL     1      -6.016   2.102  -0.072  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.821   1.489  -0.391  1.00  0.00           C  
HETATM   33  O8  UNL     1      -1.583   1.880  -0.929  1.00  0.00           O  
HETATM   34  C26 UNL     1      -1.555   0.704   1.151  1.00  0.00           C  
HETATM   35  O9  UNL     1      -2.402   0.084   2.044  1.00  0.00           O  
HETATM   36  C27 UNL     1       3.331  -0.361  -2.507  1.00  0.00           C  
HETATM   37  C28 UNL     1       3.655  -1.628  -1.789  1.00  0.00           C  
HETATM   38  O10 UNL     1       2.844  -2.646  -2.341  1.00  0.00           O  
HETATM   39  C29 UNL     1       5.315  -0.128  -0.035  1.00  0.00           C  
HETATM   40  C30 UNL     1       6.058   0.794   0.692  1.00  0.00           C  
HETATM   41  H1  UNL     1       6.152   3.174   2.571  1.00  0.00           H  
HETATM   42  H2  UNL     1       3.981   1.123   3.348  1.00  0.00           H  
HETATM   43  H3  UNL     1       2.700  -0.512   2.011  1.00  0.00           H  
HETATM   44  H4  UNL     1       3.481  -2.611   0.088  1.00  0.00           H  
HETATM   45  H5  UNL     1       3.087   1.332  -4.105  1.00  0.00           H  
HETATM   46  H6  UNL     1      -0.128   2.622  -2.916  1.00  0.00           H  
HETATM   47  H7  UNL     1       0.190  -0.484   1.463  1.00  0.00           H  
HETATM   48  H8  UNL     1       0.665  -2.386   1.881  1.00  0.00           H  
HETATM   49  H9  UNL     1      -1.596  -4.918   0.750  1.00  0.00           H  
HETATM   50  H10 UNL     1      -4.500  -5.019  -0.102  1.00  0.00           H  
HETATM   51  H11 UNL     1      -4.158  -2.304  -1.405  1.00  0.00           H  
HETATM   52  H12 UNL     1      -2.810   2.817   1.932  1.00  0.00           H  
HETATM   53  H13 UNL     1      -4.983   3.936   2.514  1.00  0.00           H  
HETATM   54  H14 UNL     1      -7.934   3.187   1.976  1.00  0.00           H  
HETATM   55  H15 UNL     1      -6.908   1.905  -0.638  1.00  0.00           H  
HETATM   56  H16 UNL     1      -4.858   0.808  -1.244  1.00  0.00           H  
HETATM   57  H17 UNL     1      -1.062   1.605   1.508  1.00  0.00           H  
HETATM   58  H18 UNL     1      -2.483   0.554   2.892  1.00  0.00           H  
HETATM   59  H19 UNL     1       4.123   0.402  -2.494  1.00  0.00           H  
HETATM   60  H20 UNL     1       3.198  -0.620  -3.595  1.00  0.00           H  
HETATM   61  H21 UNL     1       4.698  -1.955  -1.922  1.00  0.00           H  
HETATM   62  H22 UNL     1       3.122  -3.541  -1.985  1.00  0.00           H  
HETATM   63  H23 UNL     1       5.705  -0.460  -0.969  1.00  0.00           H  
HETATM   64  H24 UNL     1       7.006   1.169   0.352  1.00  0.00           H  
CONECT    1    2   41
CONECT    2    3    3   40
CONECT    3    4   42
CONECT    4    5    5   43
CONECT    5    6   39
CONECT    6    7   37   44
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   36
CONECT   10   11   12   12
CONECT   11   45
CONECT   12   13   46
CONECT   13   14   14   33
CONECT   14   15
CONECT   15   16   34   47
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   18   48
CONECT   19   20   20   49
CONECT   20   21   22
CONECT   21   50
CONECT   22   23   23   51
CONECT   23   24
CONECT   24   25
CONECT   25   26   33   34
CONECT   26   27   27   32
CONECT   27   28   52
CONECT   28   29   29   53
CONECT   29   30   31
CONECT   30   54
CONECT   31   32   32   55
CONECT   32   56
CONECT   34   35   57
CONECT   35   58
CONECT   36   37   59   60
CONECT   37   38   61
CONECT   38   62
CONECT   39   40   40   63
CONECT   40   64
END

HMDB0033422
     RDKit          3D
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahyd...
 64 70  0  0  0  0  0  0  0  0999 V2000
    6.2904    2.1707    2.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    1.2478    1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    0.7914    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -0.1307    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -0.6112    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -1.6011   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -1.3617   -0.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -0.2914   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235    0.2018   -2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    1.2807   -2.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    1.7622   -3.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.7948   -2.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    1.2893   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    0.2477   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.3536    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -1.5550    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -2.8049    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -3.0836    1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -3.9052    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -3.7093   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -4.7803   -0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -2.4639   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -1.3897   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -0.0985   -0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    1.0461   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    1.7275    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    2.6212    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    3.2428    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0700    2.9888    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2649    3.6112    1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159    2.1021   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    1.4893   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.8800   -0.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.7042    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    0.0837    2.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.3608   -2.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -1.6277   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -2.6455   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154   -0.1275   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.7939    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    3.1740    2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808    1.1228    3.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.5122    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -2.6107    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    1.3315   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    2.6220   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -0.4844    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -2.3860    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -4.9179    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -5.0195   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -2.3039   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103    2.8175    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    3.9363    2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9335    3.1871    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9078    1.9050   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8583    0.8085   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.6048    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    0.5538    2.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    0.4024   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -0.6199   -3.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983   -1.9552   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -3.5409   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -0.4596   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062    1.1689    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 25 33  1  0
 25 34  1  0
 34 35  1  0
  9 36  1  0
 36 37  1  0
 37 38  1  0
  5 39  1  0
 39 40  2  0
 40  2  1  0
 37  6  1  0
 14  8  1  0
 34 15  1  0
 33 13  1  0
 23 16  1  0
 32 26  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  6 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 34 57  1  0
 35 58  1  0
 36 59  1  0
 36 60  1  0
 37 61  1  0
 38 62  1  0
 39 63  1  0
 40 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₂₄O₁₀

Average Molecular Weight

544.5056

Monoisotopic Molecular Weight

544.136946988

IUPAC Name

5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

Traditional Name

5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

CAS Registry Number

Not Available

SMILES

OC1CC2=C(OC1C1=CC=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O

InChI Identifier

InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2

InChI Key

LQRHGTVFFPMWCG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Alpha-hydroxy acid
Hydroxy acid
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Carboxylic acid
Primary alcohol
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033422)

Cellular substructure

Membrane (HMDB: HMDB0033422)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033422)

Source

Exogenous

Food

Food (HMDB: HMDB0033422)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033422)

Not Available

Nutrient (HMDB: HMDB0033422)

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	0.069 g/L	ALOGPS
logP	2.88	ALOGPS
logP	4.2	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.23 m³·mol⁻¹	ChemAxon
Polarizability	54.72 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	223.983	31661259
DarkChem	[M-H]-	219.129	31661259
DeepCCS	[M+H]+	217.063	30932474
DeepCCS	[M-H]-	214.673	30932474
DeepCCS	[M-2H]-	247.915	30932474
DeepCCS	[M+Na]+	222.976	30932474
AllCCS	[M+H]+	232.0	32859911
AllCCS	[M+H-H2O]+	230.1	32859911
AllCCS	[M+NH4]+	233.6	32859911
AllCCS	[M+Na]+	234.1	32859911
AllCCS	[M-H]-	223.7	32859911
AllCCS	[M+Na-2H]-	224.7	32859911
AllCCS	[M+HCOO]-	226.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan	OC1CC2=C(OC1C1=CC=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O	6672.3	Standard polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan	OC1CC2=C(OC1C1=CC=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O	4897.1	Standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan	OC1CC2=C(OC1C1=CC=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O	5591.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TMS,isomer #1	C[Si](C)(C)OC1CC2=C(O)C=C3OC4(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C(C3=C2OC1C1=CC=C(O)C=C1)C4O	5225.7	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5326.1	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TMS,isomer #3	C[Si](C)(C)OC1C2C3=C(O)C=C(O)C=C3OC1(C1=CC=C(O)C=C1)OC1=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C12	5205.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5265.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O)C=C5)OC4=C3C2C1O	5317.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5321.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O	5281.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O	5225.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O)C=C1	5266.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1	5179.6	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5160.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O)C=C5)OC4=C3C2C1O[Si](C)(C)C	5175.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5184.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #15	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5153.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5209.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O	5209.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5226.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5268.6	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5237.1	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O)C(C5=CC=C(O)C=C5)OC4=C3C2C1O	5243.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5245.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5190.6	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C=C5)OC4=C3C2C1O	5229.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5236.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #6	C[Si](C)(C)OC1CC2=C(O)C=C3OC4(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C(C3=C2OC1C1=CC=C(O)C=C1)C4O[Si](C)(C)C	5151.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5246.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5221.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5263.1	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5168.7	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5118.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5142.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5113.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5181.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C=C5)OC4=C3C2C1O[Si](C)(C)C	5114.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5130.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5069.7	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5105.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O)C=C1	5102.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1	5063.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O	5145.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5051.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O)C=C1	5070.6	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1	5074.7	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O)C=C1	5107.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1	5068.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O[Si](C)(C)C)C=C1	5082.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5061.7	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #27	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5079.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5096.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5098.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C=C5)OC4=C3C2C1O	5162.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O)C(C5=CC=C(O)C=C5)OC4=C3C2C1O[Si](C)(C)C	5071.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	5097.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #32	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5070.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5087.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5102.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5132.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5185.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	5121.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5124.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5163.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O)C=C1	5173.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1	5106.7	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	4951.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5017.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	4913.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O)C=C1	4935.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1	4974.1	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O)C=C1	4981.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1	4968.1	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O[Si](C)(C)C)C=C1	4989.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	4956.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #18	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	4961.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5008.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	4983.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C5)O2)C3O[Si](C)(C)C)C=C1	5011.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	4869.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O)C=C1	4890.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1	4906.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O)C=C1	4930.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1	4895.6	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O[Si](C)(C)C)C=C1	4919.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O)C=C1	4875.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1	4892.1	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C)OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O[Si](C)(C)C)C=C1	4914.7	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O)C=C1	5001.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C)C=C4OC(C4=CC=C(O[Si](C)(C)C)C=C4)(O2)C3O[Si](C)(C)C)C=C1	4911.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #31	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	4902.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	4924.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	4937.7	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O[Si](C)(C)C)C=C1	4935.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	4896.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C)C(O[Si](C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C)C=C1	4974.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)C1C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	4948.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	4989.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C	4985.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C)C5)O2)C3O)C=C1	5016.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,4TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(C5=CC=C(O)C=C5)OC4=C3C2C1O[Si](C)(C)C	4983.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C3OC4(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C(C3=C2OC1C1=CC=C(O)C=C1)C4O	5500.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5573.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2C3=C(O)C=C(O)C=C3OC1(C1=CC=C(O)C=C1)OC1=CC(O)=C3CC(O)C(C4=CC=C(O)C=C4)OC3=C12	5471.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5528.1	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O)C=C5)OC4=C3C2C1O	5561.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5565.6	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O	5541.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O	5774.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)(O2)C3O)C=C1	5816.7	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C(C)(C)C)C=C1	5721.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C(C)(C)C	5686.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O)C(C5=CC=C(O)C=C5)OC4=C3C2C1O[Si](C)(C)C(C)(C)C	5707.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O[Si](C)(C)C(C)(C)C)C=C1	5730.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C(C)(C)C	5691.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5721.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O	5721.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5764.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5801.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C(C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5788.7	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(C5=CC=C(O)C=C5)OC4=C3C2C1O	5757.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5780.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5735.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C(C)(C)C)C(C5=CC=C(O)C=C5)OC4=C3C2C1O	5770.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C5)O2)C3O)C=C1	5786.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C3OC4(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C(C3=C2OC1C1=CC=C(O)C=C1)C4O[Si](C)(C)C(C)(C)C	5686.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C(C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5774.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C(C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5752.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5791.6	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5878.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5788.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C5)O2)C3O)C=C1	5877.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C(C)(C)C	5784.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C5)O2)C3O)C=C1	5924.1	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC(O[Si](C)(C)C(C)(C)C)C(C5=CC=C(O)C=C5)OC4=C3C2C1O[Si](C)(C)C(C)(C)C	5806.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C5)O2)C3O[Si](C)(C)C(C)(C)C)C=C1	5872.6	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C(C)(C)C)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C(C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5797.9	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C(C)(C)C)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5848.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C(C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)(O2)C3O)C=C1	5894.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O[Si](C)(C)C(C)(C)C)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C(C)(C)C)C=C1	5792.1	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O	5802.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5799.4	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C(C)(C)C)OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)(O2)C3O)C=C1	5866.6	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C(C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C(C)(C)C)C=C1	5801.0	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)(O2)C3O)C=C1	5912.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C(C)(C)C)C=C1	5826.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)(O2)C3O[Si](C)(C)C(C)(C)C)C=C1	5870.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C1C3=C(C=C(O)C4=C3OC(C3=CC=C(O)C=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C(C)(C)C	5748.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O)C(C1=CC=C(O)C=C1)O3)C1C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C(C)(C)C	5738.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O[Si](C)(C)C(C)(C)C)C=C1	5834.1	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O[Si](C)(C)C(C)(C)C)C=C1	5857.1	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(C5=CC=C(O)C=C5)OC4=C3C2C1O	5842.5	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)OC1(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(C5=CC=C(O)C=C5)OC4=C3C2C1O[Si](C)(C)C(C)(C)C	5757.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O[Si](C)(C)C(C)(C)C)C=C1	5829.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1)C1C3=C(C=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)C(O)C4)OC(C3=CC=C(O)C=C3)(O2)C1O	5739.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C4=C(C=C(O)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5831.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(C4=C(C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5834.6	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O)C5)O2)C3O)C=C1	5876.7	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C23OC4=CC(O)=CC(O)=C4C(C4=C(C=C(O[Si](C)(C)C(C)(C)C)C5=C4OC(C4=CC=C(O)C=C4)C(O[Si](C)(C)C(C)(C)C)C5)O2)C3O)C=C1	5911.7	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C=C1)O3)C1C3=C(O)C=C(O)C=C3OC(C3=CC=C(O)C=C3)(O2)C1O[Si](C)(C)C(C)(C)C	5797.1	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C(C)(C)C)C(O)=CC2=C3C3C4=C(C=C(O)C=C4O[Si](C)(C)C(C)(C)C)OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5835.3	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C(C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O)C=C1	5891.8	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C(C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)(O2)C3O)C=C1	5933.2	Semi standard non polar	33892256
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=C(CC2O[Si](C)(C)C(C)(C)C)C(O)=CC2=C3C3C4=C(O)C=C(O)C=C4OC(C4=CC=C(O)C=C4)(O2)C3O[Si](C)(C)C(C)(C)C)C=C1	5834.5	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 - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (Non-derivatized) - 70eV, Positive	splash10-05r0-0310590000-709eab5ce01c9e82c523	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (2 TMS) - 70eV, Positive	splash10-00di-1020019000-8f8e9433e4e1b29ab252	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS ("(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-14	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 - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 10V, Positive-QTOF	splash10-0002-0112390000-a51e8d5e25a217cf8e15	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 20V, Positive-QTOF	splash10-0a4i-1314940000-c8f967fd1d7ae47084ce	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 40V, Positive-QTOF	splash10-0002-9703010000-8a523bb6310bc3621f9a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 10V, Negative-QTOF	splash10-0006-0010190000-bce17c09f58231404774	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 20V, Negative-QTOF	splash10-054x-1912460000-6200fb61ada592f84ddf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 40V, Negative-QTOF	splash10-004i-1910000000-28f8fe9f8285de9570c6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 10V, Negative-QTOF	splash10-0006-0000090000-ee8e3035d902c4b1c081	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 20V, Negative-QTOF	splash10-0006-0000190000-fbc43166683e4119fb35	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 40V, Negative-QTOF	splash10-0a4i-1895850000-420c3dba20068283d584	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 10V, Positive-QTOF	splash10-0002-0000090000-5b790aa08d3827144a43	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 20V, Positive-QTOF	splash10-0002-0010690000-ef2badeaddad85f7c510	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 40V, Positive-QTOF	splash10-0a4i-3711930000-1a0d6838313f6e7a9ef8	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB011464

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73109691

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

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

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan → [6,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-21-yl]oxidanesulfonic acid	details
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan → [9,17,19,21-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-6-yl]oxidanesulfonic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan → 3,4,5-trihydroxy-6-{[6,17,19,21-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-9-yl]oxy}oxane-2-carboxylic acid	details
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan → 3,4,5-trihydroxy-6-{4-[6,9,17,19,21-pentahydroxy-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-13-yl]phenoxy}oxane-2-carboxylic acid	details
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan → 3,4,5-trihydroxy-6-{[6,9,19,21-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-17-yl]oxy}oxane-2-carboxylic acid	details
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan → 3,4,5-trihydroxy-6-{[6,9,17,21-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-19-yl]oxy}oxane-2-carboxylic acid	details
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan → 3,4,5-trihydroxy-6-{4-[6,9,17,19,21-pentahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-5-yl]phenoxy}oxane-2-carboxylic acid	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan → {4-[6,9,17,19,21-pentahydroxy-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-13-yl]phenyl}oxidanesulfonic acid	details
(2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan → {4-[6,9,17,19,21-pentahydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-5-yl]phenyl}oxidanesulfonic acid	details

Showing metabocard for (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan (HMDB0033422)

MOL for HMDB0033422 ((2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan)

3D MOL for HMDB0033422 ((2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan)

3D SDF for HMDB0033422 ((2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan)

3D-SDF for HMDB0033422 ((2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan)

PDB for HMDB0033422 ((2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan)

3D PDB for HMDB0033422 ((2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan)

SMILES for HMDB0033422 ((2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan)

INCHI for HMDB0033422 ((2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan)

Structure for HMDB0033422 ((2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan)

3D Structure for HMDB0033422 ((2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions