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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:58:39 UTC

Update Date

2021-09-24 11:58:39 UTC

HMDB ID

HMDB0304728

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3,4'-O-diglucoside

Description

(+)-gallocatechin-(4alpha->8)-(+)-catechin belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8'' (+)-gallocatechin-(4alpha->8)-(+)-catechin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on (+)-gallocatechin-(4alpha->8)-(+)-catechin.

Structure

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


  Mrv1652301212022283D          

 43 48  0  0  0  0            999 V2000
    4.9892   -0.2373    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    0.1952    1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -0.9634    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -0.8615    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    1.2246    2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -1.2753   -4.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -0.8748   -2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    0.9836   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    2.6866   -1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533   -0.8313    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -0.1692    1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -1.1436   -3.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.1959   -1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    0.0481    2.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    2.4767   -2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.5344    2.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -1.1389   -3.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    1.6647   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -0.2315    4.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    1.8596    3.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.4562   -2.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2379   -0.7363   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.8686   -2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    0.3852   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -0.7447   -1.0360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4968    1.1420    4.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -0.7662    0.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3364   -1.2459   -1.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6871   -0.8869    0.6769 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4196    0.2018   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -1.2820   -4.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    0.4964    4.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    3.4904   -2.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -0.7042    3.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -1.2818   -3.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5925   -0.9408    5.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    3.2388    3.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.9298   -3.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    1.7544    5.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -1.9777    0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337   -0.4607   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -1.0933   -1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  3 16  1  0  0  0  0
  4 11  2  0  0  0  0
  4 19  1  0  0  0  0
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  6 17  1  0  0  0  0
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  7 22  2  0  0  0  0
  8 13  1  0  0  0  0
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  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 28 10  1  1  0  0  0
 29 11  1  1  0  0  0
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 17 23  2  0  0  0  0
 17 35  1  0  0  0  0
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 20 26  1  0  0  0  0
 20 38  1  0  0  0  0
 21 28  1  0  0  0  0
 21 39  1  6  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 25 24  1  6  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 29  1  0  0  0  0
 27 41  1  1  0  0  0
 28 43  1  0  0  0  0
 29 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  END

HMDB0304728
     RDKit          3D
Quercetin 3,4'-O-diglucoside
 69 74  0  0  0  0  0  0  0  0999 V2000
   -0.5292   -5.1647   -1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -3.8594   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -3.0794   -2.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -1.7641   -2.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -1.0012   -3.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -1.2063   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -1.9564   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -3.2653   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -1.3987    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438   -0.2443   -0.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6369    0.3059    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    0.6792    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    1.2019    1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    1.5722    1.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    1.3837    2.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    1.9177    3.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    1.0282    3.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057    1.1945    4.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    0.4932    2.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    0.7650   -0.4833 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2163    2.0006   -0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    0.1956   -1.7851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0387    1.0563   -2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    1.9098   -3.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    1.9602   -3.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    2.6962   -3.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    2.6339   -3.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    3.4411   -3.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    1.7662   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.9902   -1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    0.1169   -0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    0.4158    0.0325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8529   -0.5203    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -1.8780    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -2.7549    2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -2.3013    3.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -3.1973    4.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7467   -0.5034    4.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.0641    2.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    0.4231   -0.9570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0203    0.3019   -0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518    1.7337   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -5.8095   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -3.4800   -3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4887    1.5838    5.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    0.2234    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8918    3.4071   -3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4640   -2.2680   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -3.8318    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3321    1.6169   -2.6277 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  1  0
  4  6  2  0
  6  7  1  0
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 40 33  1  0
 22  6  1  0
 43 29  1  0
  1 44  1  0
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  8 47  1  0
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 35 62  1  0
 37 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  6
 42 67  1  0
 43 68  1  0
 43 69  1  0
M  END


  Mrv1652301212022283D          

 43 48  0  0  0  0            999 V2000
    4.9892   -0.2373    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    0.1952    1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -0.9634    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -0.8615    3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    1.2246    2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2808   -0.8748   -2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7557    2.4767   -2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.5344    2.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3364   -1.2459   -1.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6871   -0.8869    0.6769 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4196    0.2018   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -1.2820   -4.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    0.4964    4.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    3.4904   -2.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133   -0.7042    3.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -1.2818   -3.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    1.9605   -1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925   -0.9408    5.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    3.2388    3.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.9298   -3.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    1.7544    5.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -1.9777    0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337   -0.4607   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -1.0933   -1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  3 16  1  0  0  0  0
  4 11  2  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  2  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  2  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 28 10  1  1  0  0  0
 29 11  1  1  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  2  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 23  2  0  0  0  0
 17 35  1  0  0  0  0
 18 24  2  0  0  0  0
 18 36  1  0  0  0  0
 19 26  2  0  0  0  0
 19 37  1  0  0  0  0
 20 26  1  0  0  0  0
 20 38  1  0  0  0  0
 21 28  1  0  0  0  0
 21 39  1  6  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 25 24  1  6  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 29  1  0  0  0  0
 27 41  1  1  0  0  0
 28 43  1  0  0  0  0
 29 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304728

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25-,27-,28+,29+/m0/s1

> <INCHI_KEY>
ZYDDITZPGFXQSD-SMSOEIQDSA-N

> <FORMULA>
C30H26O13

> <MOLECULAR_WEIGHT>
594.525

> <EXACT_MASS>
594.137340897

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
58.27116490265608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.812179691999999

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.074305970542673

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.56418332061728

> <JCHEM_PKA_STRONGEST_BASIC>
-5.176560376570383

> <JCHEM_POLAR_SURFACE_AREA>
240.98999999999995

> <JCHEM_REFRACTIVITY>
148.48890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304728
     RDKit          3D
Quercetin 3,4'-O-diglucoside
 69 74  0  0  0  0  0  0  0  0999 V2000
   -0.5292   -5.1647   -1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -3.8594   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -3.0794   -2.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -1.7641   -2.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -1.0012   -3.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -1.2063   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -1.9564   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -3.2653   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -1.3987    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438   -0.2443   -0.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6369    0.3059    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    0.6792    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    1.2019    1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    1.5722    1.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    1.3837    2.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    1.9177    3.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    1.0282    3.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057    1.1945    4.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    0.4932    2.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    0.7650   -0.4833 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2163    2.0006   -0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    0.1956   -1.7851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0387    1.0563   -2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    1.9098   -3.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    1.9602   -3.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    2.6962   -3.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    2.6339   -3.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    3.4411   -3.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    1.7662   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.9902   -1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    0.1169   -0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    0.4158    0.0325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8529   -0.5203    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -1.8780    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -2.7549    2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -2.3013    3.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -3.1973    4.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059   -0.9392    3.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -0.5034    4.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.0641    2.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    0.4231   -0.9570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0203    0.3019   -0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518    1.7337   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -5.8095   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -3.4800   -3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -1.4465   -4.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -3.8421    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -0.5398   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385    0.5522   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309    1.4656    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058    2.1697    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    1.5838    5.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    0.2234    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150    0.7917    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    2.7500   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    0.1972   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.5546   -4.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    3.3712   -4.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    3.4071   -3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    1.4650    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -2.2680   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -3.8318    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -2.8205    5.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343    0.5107    4.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    0.9944    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -0.4097   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930    1.1104   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    2.5988   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321    1.6169   -2.6277 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
  8  2  1  0
 19 11  1  0
 30 23  1  0
 40 33  1  0
 22  6  1  0
 43 29  1  0
  1 44  1  0
  3 45  1  0
  5 46  1  0
  8 47  1  0
 10 48  1  6
 12 49  1  0
 14 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  1
 21 55  1  0
 22 56  1  6
 25 57  1  0
 26 58  1  0
 28 59  1  0
 32 60  1  1
 34 61  1  0
 35 62  1  0
 37 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  6
 42 67  1  0
 43 68  1  0
 43 69  1  0
M  END

HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0       4.989  -0.237   0.510  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.415   0.195   1.744  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.968  -0.963   1.414  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.163  -0.862   3.128  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.072   1.225   2.022  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.670  -1.275  -4.251  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.281  -0.875  -2.577  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.733   0.984  -2.079  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.422   2.687  -1.985  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.753  -0.831   0.295  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.982  -0.169   1.941  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.973  -1.144  -3.874  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.284   1.196  -1.889  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.594   0.048   2.852  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.756   2.477  -2.119  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.367  -0.534   2.684  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.626  -1.139  -3.322  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.450   1.665  -1.625  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.413  -0.232   4.319  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.328   1.860   3.238  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.050  -0.456  -2.142  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.238  -0.736  -1.645  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.932  -0.869  -2.018  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.032   0.385  -1.391  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.826  -0.745  -1.036  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.497   1.142   4.384  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.218  -0.766   0.374  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.336  -1.246  -1.046  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.687  -0.887   0.677  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.420   0.202  -1.534  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.034  -1.282  -4.795  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.060   0.496   4.064  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.638   3.490  -2.479  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.513  -0.704   3.752  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.345  -1.282  -3.776  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.777   1.960  -1.516  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.592  -0.941   5.511  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.408   3.239   3.263  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.607  -0.930  -3.406  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.756   1.754   5.633  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.671  -1.978   0.916  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.534  -0.461  -0.324  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.923  -1.093  -1.284  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1   14                                                       
CONECT    3   10   16                                                       
CONECT    4   11   19                                                       
CONECT    5   11   20                                                       
CONECT    6   12   17                                                       
CONECT    7   12   22                                                       
CONECT    8   13   21                                                       
CONECT    9   15   18                                                       
CONECT   10    1    3   28                                                  
CONECT   11    4    5   29                                                  
CONECT   12    6    7   31                                                  
CONECT   13    8   15   30                                                  
CONECT   14    2   16   32                                                  
CONECT   15    9   13   33                                                  
CONECT   16    3   14   34                                                  
CONECT   17    6   23   35                                                  
CONECT   18    9   24   36                                                  
CONECT   19    4   26   37                                                  
CONECT   20    5   26   38                                                  
CONECT   21    8   28   39                                                  
CONECT   22    7   23   42                                                  
CONECT   23   17   22   25                                                  
CONECT   24   18   25   30                                                  
CONECT   25   23   24   27                                                  
CONECT   26   19   20   40                                                  
CONECT   27   25   29   41                                                  
CONECT   28   10   21   43                                                  
CONECT   29   11   27   42                                                  
CONECT   30   13   24   43                                                  
CONECT   31   12                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
CONECT   42   22   29                                                       
CONECT   43   28   30                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0304728
HETATM    1  O1  UNL     1      -0.529  -5.165  -1.291  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.108  -3.859  -1.373  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.560  -3.079  -2.414  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.171  -1.764  -2.547  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.653  -1.001  -3.622  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.687  -1.206  -1.627  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.158  -1.956  -0.575  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.748  -3.265  -0.476  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.039  -1.399   0.377  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.744  -0.244  -0.063  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.637   0.306   0.951  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.918   0.679   0.601  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.820   1.202   1.478  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.121   1.572   1.084  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.473   1.384   2.797  1.00  0.00           C  
HETATM   16  O5  UNL     1       6.371   1.918   3.730  1.00  0.00           O  
HETATM   17  C12 UNL     1       4.206   1.028   3.203  1.00  0.00           C  
HETATM   18  O6  UNL     1       3.806   1.195   4.536  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.302   0.493   2.276  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.666   0.765  -0.483  1.00  0.00           C  
HETATM   21  O7  UNL     1       2.216   2.001  -0.784  1.00  0.00           O  
HETATM   22  C15 UNL     1       1.085   0.196  -1.785  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.039   1.056  -2.336  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.324   1.910  -3.376  1.00  0.00           C  
HETATM   25  O8  UNL     1       1.617   1.960  -3.906  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.695   2.696  -3.863  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.982   2.634  -3.322  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.978   3.441  -3.839  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.268   1.766  -2.267  1.00  0.00           C  
HETATM   30  C21 UNL     1      -1.232   0.990  -1.797  1.00  0.00           C  
HETATM   31  O10 UNL     1      -1.492   0.117  -0.745  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.634   0.416   0.033  1.00  0.00           C  
HETATM   33  C23 UNL     1      -2.853  -0.520   1.133  1.00  0.00           C  
HETATM   34  C24 UNL     1      -2.729  -1.878   0.935  1.00  0.00           C  
HETATM   35  C25 UNL     1      -2.946  -2.755   2.004  1.00  0.00           C  
HETATM   36  C26 UNL     1      -3.283  -2.301   3.258  1.00  0.00           C  
HETATM   37  O11 UNL     1      -3.498  -3.197   4.323  1.00  0.00           O  
HETATM   38  C27 UNL     1      -3.406  -0.939   3.451  1.00  0.00           C  
HETATM   39  O12 UNL     1      -3.747  -0.503   4.725  1.00  0.00           O  
HETATM   40  C28 UNL     1      -3.190  -0.064   2.389  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.799   0.423  -0.957  1.00  0.00           C  
HETATM   42  O13 UNL     1      -5.020   0.302  -0.346  1.00  0.00           O  
HETATM   43  C30 UNL     1      -3.652   1.734  -1.731  1.00  0.00           C  
HETATM   44  H1  UNL     1      -0.249  -5.810  -0.563  1.00  0.00           H  
HETATM   45  H2  UNL     1      -1.235  -3.480  -3.159  1.00  0.00           H  
HETATM   46  H3  UNL     1      -1.281  -1.447  -4.276  1.00  0.00           H  
HETATM   47  H4  UNL     1       1.131  -3.842   0.362  1.00  0.00           H  
HETATM   48  H5  UNL     1       3.319  -0.540  -0.953  1.00  0.00           H  
HETATM   49  H6  UNL     1       5.238   0.552  -0.440  1.00  0.00           H  
HETATM   50  H7  UNL     1       7.431   1.466   0.146  1.00  0.00           H  
HETATM   51  H8  UNL     1       7.306   2.170   3.387  1.00  0.00           H  
HETATM   52  H9  UNL     1       4.489   1.584   5.170  1.00  0.00           H  
HETATM   53  H10 UNL     1       2.323   0.223   2.612  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.915   0.792   0.319  1.00  0.00           H  
HETATM   55  H12 UNL     1       1.768   2.750  -0.322  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.950   0.197  -2.496  1.00  0.00           H  
HETATM   57  H14 UNL     1       1.882   2.555  -4.654  1.00  0.00           H  
HETATM   58  H15 UNL     1      -0.498   3.371  -4.674  1.00  0.00           H  
HETATM   59  H16 UNL     1      -3.892   3.407  -3.462  1.00  0.00           H  
HETATM   60  H17 UNL     1      -2.509   1.465   0.425  1.00  0.00           H  
HETATM   61  H18 UNL     1      -2.464  -2.268  -0.042  1.00  0.00           H  
HETATM   62  H19 UNL     1      -2.855  -3.832   1.877  1.00  0.00           H  
HETATM   63  H20 UNL     1      -3.742  -2.820   5.221  1.00  0.00           H  
HETATM   64  H21 UNL     1      -3.834   0.511   4.852  1.00  0.00           H  
HETATM   65  H22 UNL     1      -3.295   0.994   2.577  1.00  0.00           H  
HETATM   66  H23 UNL     1      -3.612  -0.410  -1.678  1.00  0.00           H  
HETATM   67  H24 UNL     1      -5.593   1.110  -0.521  1.00  0.00           H  
HETATM   68  H25 UNL     1      -3.914   2.599  -1.122  1.00  0.00           H  
HETATM   69  H26 UNL     1      -4.332   1.617  -2.628  1.00  0.00           H  
CONECT    1    2   44
CONECT    2    3    3    8
CONECT    3    4   45
CONECT    4    5    6    6
CONECT    5   46
CONECT    6    7   22
CONECT    7    8    8    9
CONECT    8   47
CONECT    9   10
CONECT   10   11   20   48
CONECT   11   12   12   19
CONECT   12   13   49
CONECT   13   14   15   15
CONECT   14   50
CONECT   15   16   17
CONECT   16   51
CONECT   17   18   19   19
CONECT   18   52
CONECT   19   53
CONECT   20   21   22   54
CONECT   21   55
CONECT   22   23   56
CONECT   23   24   24   30
CONECT   24   25   26
CONECT   25   57
CONECT   26   27   27   58
CONECT   27   28   29
CONECT   28   59
CONECT   29   30   30   43
CONECT   30   31
CONECT   31   32
CONECT   32   33   41   60
CONECT   33   34   34   40
CONECT   34   35   61
CONECT   35   36   36   62
CONECT   36   37   38
CONECT   37   63
CONECT   38   39   40   40
CONECT   39   64
CONECT   40   65
CONECT   41   42   43   66
CONECT   42   67
CONECT   43   68   69
END

HMDB0304728
     RDKit          3D
Quercetin 3,4'-O-diglucoside
 69 74  0  0  0  0  0  0  0  0999 V2000
   -0.5292   -5.1647   -1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -3.8594   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -3.0794   -2.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -1.7641   -2.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -1.0012   -3.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -1.2063   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -1.9564   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -3.2653   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -1.3987    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438   -0.2443   -0.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6369    0.3059    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    0.6792    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    1.2019    1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    1.5722    1.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    1.3837    2.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    1.9177    3.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    1.0282    3.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057    1.1945    4.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    0.4932    2.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    0.7650   -0.4833 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2163    2.0006   -0.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    0.1956   -1.7851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0387    1.0563   -2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    1.9098   -3.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    1.9602   -3.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    2.6962   -3.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    2.6339   -3.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    3.4411   -3.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    1.7662   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.9902   -1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916    0.1169   -0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    0.4158    0.0325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8529   -0.5203    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -1.8780    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -2.7549    2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -2.3013    3.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -3.1973    4.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059   -0.9392    3.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -0.5034    4.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -0.0641    2.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    0.4231   -0.9570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0203    0.3019   -0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518    1.7337   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -5.8095   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -3.4800   -3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -1.4465   -4.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -3.8421    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -0.5398   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385    0.5522   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309    1.4656    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058    2.1697    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887    1.5838    5.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    0.2234    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150    0.7917    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    2.7500   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    0.1972   -2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.5546   -4.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    3.3712   -4.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    3.4071   -3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    1.4650    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -2.2680   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -3.8318    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -2.8205    5.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343    0.5107    4.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    0.9944    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -0.4097   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930    1.1104   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    2.5988   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321    1.6169   -2.6277 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
  8  2  1  0
 19 11  1  0
 30 23  1  0
 40 33  1  0
 22  6  1  0
 43 29  1  0
  1 44  1  0
  3 45  1  0
  5 46  1  0
  8 47  1  0
 10 48  1  6
 12 49  1  0
 14 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  1
 21 55  1  0
 22 56  1  6
 25 57  1  0
 26 58  1  0
 28 59  1  0
 32 60  1  1
 34 61  1  0
 35 62  1  0
 37 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  6
 42 67  1  0
 43 68  1  0
 43 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Gallocatechin-(4a->8)-(+)-catechin	Generator
(+)-Gallocatechin-(4α->8)-(+)-catechin	Generator

Chemical Formula

C₃₀H₂₆O₁₃

Average Molecular Weight

594.525

Monoisotopic Molecular Weight

594.137340897

IUPAC Name

(2R,3S,4S)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

(2R,3S,4S)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

InChI Identifier

InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25-,27-,28+,29+/m0/s1

InChI Key

ZYDDITZPGFXQSD-SMSOEIQDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Epigallocatechin
Catechin
3'-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
3-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Chromane
1-benzopyran
Benzopyran
Benzenetriol
Pyrogallol derivative
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

polyphenol (CHEBI:75664 )
proanthocyanidin (CHEBI:75664 )
biflavonoid (CHEBI:75664 )
hydroxyflavan (CHEBI:75664 )

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.22	ALOGPS
logP	2.81	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	240.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	148.49 m³·mol⁻¹	ChemAxon
Polarizability	58.27 Å³	ChemAxon
Number of Rings	6	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
AllCCS	[M+H]+	238.637	32859911
AllCCS	[M+H-H2O]+	237.098	32859911
AllCCS	[M+Na]+	240.427	32859911
AllCCS	[M+NH4]+	240.032	32859911
AllCCS	[M-H]-	234.208	32859911
AllCCS	[M+Na-2H]-	236.001	32859911
AllCCS	[M+HCOO]-	238.126	32859911
DeepCCS	[M-2H]-	263.133	30932474
DeepCCS	[M+Na]+	237.09	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3,4'-O-diglucoside,2TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5699.2	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,2TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4904.1	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,2TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7951.6	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #105	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5539.7	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #105	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4718.8	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #105	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7166.0	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #116	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	5519.0	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #116	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	4692.3	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #116	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	7182.2	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #117	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O)=C1O	5507.0	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #117	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O)=C1O	4763.9	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #117	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O)=C1O	7315.0	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #118	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5476.6	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #118	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4791.5	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #118	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	7310.8	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #45	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)=CC=C1O	5514.1	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #45	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)=CC=C1O	4781.8	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #45	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)=CC=C1O	7296.3	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #73	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C=C1O	5528.0	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #73	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C=C1O	4784.2	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #73	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C=C1O	7220.9	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5564.7	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4698.6	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7326.7	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #90	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5541.0	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #90	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4726.1	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,3TMS,isomer #90	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7247.3	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C(O)=C1)O2	5427.7	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C(O)=C1)O2	4537.7	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C2=C1C[C@H](O[Si](C)(C)C)[C@@H](C1=CC=C(O)C(O)=C1)O2	6758.7	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #115	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5364.1	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #115	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4634.3	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #115	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O[Si](C)(C)C)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	6779.8	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #116	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	5329.0	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #116	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	4690.5	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #116	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)=CC=C1O	6897.3	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #117	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)=CC=C1O	5264.8	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #117	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)=CC=C1O	4701.4	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #117	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)=CC=C1O	6908.0	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #118	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	5377.0	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #118	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	4661.6	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #118	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)=CC=C1O	6831.8	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #119	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C=C1O[Si](C)(C)C	5416.6	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #119	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C=C1O[Si](C)(C)C	4627.9	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #119	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C=C1O[Si](C)(C)C	6705.5	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #156	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C=C1O	5362.7	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #156	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C=C1O	4610.4	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #156	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C=C1O	6731.8	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #172	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5373.6	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #172	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4626.1	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #172	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O[Si](C)(C)C)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	6734.5	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #173	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O	5342.4	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #173	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O	4684.1	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #173	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@H]2O)C=C1O	6842.1	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #174	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C=C1O	5272.6	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #174	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C=C1O	4695.1	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #174	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C=C1O	6855.9	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #175	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	5383.2	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #175	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	4651.8	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #175	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C=C1O	6781.9	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #197	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	5393.3	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #197	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	4565.9	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #197	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O[Si](C)(C)C)C2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	6724.1	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #201	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5421.5	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #201	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4594.1	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #201	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	6723.7	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #202	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O[Si](C)(C)C)=CC(O)=C1O	5375.4	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #202	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O[Si](C)(C)C)=CC(O)=C1O	4639.8	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #202	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O[Si](C)(C)C)=CC(O)=C1O	6840.7	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #203	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5334.6	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #203	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4656.4	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #203	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	6855.3	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #218	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5329.4	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #218	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4692.1	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #218	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	6827.7	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #222	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5392.0	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #222	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4546.0	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #222	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	6671.9	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #223	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	5374.4	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #223	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	4618.3	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #223	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O[Si](C)(C)C)=C1)O2	6786.4	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #224	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5337.7	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #224	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4629.7	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #224	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	6800.7	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #236	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O)=C1O	5353.9	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #236	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O)=C1O	4600.0	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #236	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O)=C1O	6787.3	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #237	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	5324.0	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #237	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	4612.9	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #237	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C([C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@H]2O)C2=C1C[C@H](O)[C@@H](C1=CC=C(O)C(O)=C1)O2	6802.0	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #238	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O[Si](C)(C)C)=C1O	5374.0	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #238	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O[Si](C)(C)C)=C1O	4644.3	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #238	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O[Si](C)(C)C)=C1O	6894.5	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #239	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O)=C1O[Si](C)(C)C	5363.9	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #239	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O)=C1O[Si](C)(C)C	4636.7	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #239	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O)=C1O[Si](C)(C)C	6840.1	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #30	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5445.2	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #30	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4573.2	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #30	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1)[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	6776.9	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C=C1O	5416.4	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C=C1O	4632.2	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C([C@H]2OC3=C(C[C@@H]2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)C=C1O	6834.0	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #32	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)=CC=C1O	5415.5	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #32	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)=CC=C1O	4642.5	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #32	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)=CC=C1O	6880.8	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5438.7	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4617.2	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@H](O[Si](C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	6833.2	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #34	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C)C4)[C@@H]2O)=CC(O)=C1O	5404.9	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #34	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C)C4)[C@@H]2O)=CC(O)=C1O	4622.5	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #34	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3[C@@H](C3=C(O[Si](C)(C)C)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O[Si](C)(C)C)C4)[C@@H]2O)=CC(O)=C1O	6896.7	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	5365.5	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4636.1	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O[Si](C)(C)C)C3)[C@H](O)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	6910.2	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #93	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)=CC=C1O	5349.1	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #93	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)=CC=C1O	4618.8	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,4TMS,isomer #93	C[Si](C)(C)OC1=CC([C@H]2OC3=C(C[C@@H]2O)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3[C@@H]2C3=C(O[Si](C)(C)C)C=C(O)C=C3O[C@H](C3=CC(O)=C(O)C(O)=C3)[C@H]2O)=CC=C1O	6778.6	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	6187.5	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5273.1	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7532.6	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	6189.1	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	5249.1	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1[C@@H](C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C3)[C@H](O)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	7524.4	Standard polar	33892256
Quercetin 3,4'-O-diglucoside,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3[C@@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6124.7	Semi standard non polar	33892256
Quercetin 3,4'-O-diglucoside,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3[C@@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5341.8	Standard non polar	33892256
Quercetin 3,4'-O-diglucoside,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3[C@@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	7540.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,4'-O-diglucoside 10V, Positive-QTOF	splash10-004j-0210980000-c1f8ae51d3afab5b7378	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,4'-O-diglucoside 20V, Positive-QTOF	splash10-0a4i-0645920000-cf118f50982fe9ad7637	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,4'-O-diglucoside 40V, Positive-QTOF	splash10-002o-0690110000-7d7bf8ff0cdba3de3507	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,4'-O-diglucoside 10V, Negative-QTOF	splash10-0006-0100290000-8266b1bc83f1c5cfcb30	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,4'-O-diglucoside 20V, Negative-QTOF	splash10-0udr-0921220000-9b2462cc181767bb7a8a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,4'-O-diglucoside 40V, Negative-QTOF	splash10-004i-0901000000-15bcb361ba549a2d50b1	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,4'-O-diglucoside 10V, Positive-QTOF	splash10-0002-0000290000-569e5cd826aaf0d0ee0b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,4'-O-diglucoside 20V, Positive-QTOF	splash10-006t-0010690000-89c42448532da7a61a43	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,4'-O-diglucoside 40V, Positive-QTOF	splash10-000i-0902670000-dd37c53e6a95204bfb8c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,4'-O-diglucoside 10V, Negative-QTOF	splash10-0006-0000090000-d0a28a905b0faeed4e65	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,4'-O-diglucoside 20V, Negative-QTOF	splash10-00mo-0000390000-add39244d120b7c3f498	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3,4'-O-diglucoside 40V, Negative-QTOF	splash10-0adr-0330290000-e5196e15877872627ac1	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016774

KNApSAcK ID

Not Available

Chemspider ID

10252504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

75664

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

Not Available

Showing metabocard for Quercetin 3,4'-O-diglucoside (HMDB0304728)

MOL for HMDB0304728 (Quercetin 3,4'-O-diglucoside)

3D MOL for HMDB0304728 (Quercetin 3,4'-O-diglucoside)

3D SDF for HMDB0304728 (Quercetin 3,4'-O-diglucoside)

3D-SDF for HMDB0304728 (Quercetin 3,4'-O-diglucoside)

PDB for HMDB0304728 (Quercetin 3,4'-O-diglucoside)

3D PDB for HMDB0304728 (Quercetin 3,4'-O-diglucoside)

SMILES for HMDB0304728 (Quercetin 3,4'-O-diglucoside)

INCHI for HMDB0304728 (Quercetin 3,4'-O-diglucoside)

Structure for HMDB0304728 (Quercetin 3,4'-O-diglucoside)

3D Structure for HMDB0304728 (Quercetin 3,4'-O-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra