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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:36:58 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037373

Secondary Accession Numbers

HMDB37373

Metabolite Identification

Common Name

Quercetin 3-(3'',6''-di-p-coumarylglucoside)

Description

Quercetin 3-(3'',6''-di-p-coumarylglucoside) belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Based on a literature review very few articles have been published on Quercetin 3-(3'',6''-di-p-coumarylglucoside).

Structure

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


  Mrv0541 05061309452D          

 55 60  0  0  0  0            999 V2000
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M  END

HMDB0037373
     RDKit          3D
Quercetin 3-(3'',6''-di-p-coumarylglucoside)
 87 92  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061309452D          

 55 60  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  2  0  0  0  0
 10  3  1  0  0  0  0
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 55 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037373

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H32O16/c40-22-8-1-19(2-9-22)5-13-30(46)51-18-29-33(48)37(54-31(47)14-6-20-3-10-23(41)11-4-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-7-12-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b13-5+,14-6+

> <INCHI_KEY>
RMWPNUYFHAPTBJ-ACFHMISVSA-N

> <FORMULA>
C39H32O16

> <MOLECULAR_WEIGHT>
756.6618

> <EXACT_MASS>
756.169034976

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
74.71004137892524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
5.3158154966666675

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.363649015332497

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433020513924902

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664166594457897

> <JCHEM_POLAR_SURFACE_AREA>
259.19999999999993

> <JCHEM_REFRACTIVITY>
192.3727000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037373
     RDKit          3D
Quercetin 3-(3'',6''-di-p-coumarylglucoside)
 87 92  0  0  0  0  0  0  0  0999 V2000
    3.2879   -0.8405   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -0.6315   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -0.0277    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    0.2811   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596    0.8859    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    1.1264   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8842    1.6968    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253    2.0541    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0604    2.6365    1.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    1.8199    2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    1.2356    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -0.9629    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -1.5363   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.5681   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -1.1305   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -0.7655   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -1.6656   -0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -2.9494   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -4.0169   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -4.0046   -2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -2.9602   -3.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -3.0180   -4.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -4.1775   -5.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -4.2588   -6.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -5.2467   -4.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968   -6.4065   -5.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -5.1498   -3.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -5.1807   -0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -5.3346    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -6.5816    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -6.7682    2.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -8.0339    3.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898   -5.6936    3.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -4.4494    3.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -3.3323    3.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -4.2698    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -3.0324    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188   -2.0118    1.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    0.6112   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    0.6122   -2.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    1.5105   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    2.6951   -0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    3.9443   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    4.0117   -2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    5.1327   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    5.0633    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    6.2235    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    7.4898    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    8.6126    2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    8.4590    3.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    9.5653    4.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    7.1861    3.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    6.0616    3.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    0.7768   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    1.5213   -0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    0.1837    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311    0.0587   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.8572   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7295    1.8715   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365    2.9117    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872    2.0724    3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311    1.0573    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -2.4819   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -1.8245    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -0.4956   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.8567    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -2.0458   -2.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -2.1533   -5.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -3.4982   -7.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -6.4794   -6.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9580   -7.3897    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -8.6637    3.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0673    0.9963   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.5796   -2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    1.7651   -2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    6.0889   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    4.0648    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    7.7093    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    9.6010    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    9.9571    4.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    7.0336    4.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    5.0788    3.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    0.6612    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    1.3794   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 19 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 16 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 41 54  1  0
 54 55  1  0
 11  5  1  0
 54 14  1  0
 37 18  1  0
 53 47  1  0
 27 20  1  0
 36 29  1  0
  3 56  1  0
  4 57  1  0
  6 58  1  0
  7 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 16 66  1  0
 21 67  1  0
 22 68  1  0
 24 69  1  0
 26 70  1  0
 27 71  1  0
 30 72  1  0
 32 73  1  0
 33 74  1  0
 35 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 45 79  1  0
 46 80  1  0
 48 81  1  0
 49 82  1  0
 51 83  1  0
 52 84  1  0
 53 85  1  0
 54 86  1  0
 55 87  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.671 -14.630   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    8   19                                                       
CONECT    2    9   19                                                       
CONECT    3   10   20                                                       
CONECT    4   11   20                                                       
CONECT    5   13   19                                                       
CONECT    6   14   20                                                       
CONECT    7   12   21                                                       
CONECT    8    1   22                                                       
CONECT    9    2   22                                                       
CONECT   10    3   23                                                       
CONECT   11    4   23                                                       
CONECT   12    7   25                                                       
CONECT   13    5   30                                                       
CONECT   14    6   31                                                       
CONECT   15   21   26                                                       
CONECT   16   24   27                                                       
CONECT   17   24   28                                                       
CONECT   18   29   51                                                       
CONECT   19    1    2    5                                                  
CONECT   20    3    4    6                                                  
CONECT   21    7   15   36                                                  
CONECT   22    8    9   40                                                  
CONECT   23   10   11   41                                                  
CONECT   24   16   17   42                                                  
CONECT   25   12   26   43                                                  
CONECT   26   15   25   44                                                  
CONECT   27   16   32   45                                                  
CONECT   28   17   32   52                                                  
CONECT   29   18   33   53                                                  
CONECT   30   13   46   51                                                  
CONECT   31   14   47   54                                                  
CONECT   32   27   28   34                                                  
CONECT   33   29   37   48                                                  
CONECT   34   32   38   49                                                  
CONECT   35   37   39   50                                                  
CONECT   36   21   38   52                                                  
CONECT   37   33   35   54                                                  
CONECT   38   34   36   55                                                  
CONECT   39   35   53   55                                                  
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   35                                                            
CONECT   51   18   30                                                       
CONECT   52   28   36                                                       
CONECT   53   29   39                                                       
CONECT   54   31   37                                                       
CONECT   55   38   39                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0037373
HETATM    1  O1  UNL     1       3.288  -0.840  -1.556  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.238  -0.632  -0.337  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.394  -0.028   0.337  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.500   0.281  -0.315  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.660   0.886   0.345  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.778   1.126  -0.436  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.884   1.697   0.093  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.925   2.054   1.429  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.060   2.637   1.958  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.827   1.820   2.206  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.688   1.236   1.672  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.108  -0.963   0.371  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.946  -1.536  -0.215  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.354  -0.568  -1.205  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.822  -1.131  -1.714  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.841  -0.766  -0.783  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.948  -1.666  -0.823  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.759  -2.949  -0.271  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.533  -4.017  -1.073  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.494  -4.005  -2.541  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.841  -2.960  -3.342  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.790  -3.018  -4.746  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.370  -4.177  -5.382  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.313  -4.259  -6.766  1.00  0.00           O  
HETATM   25  C19 UNL     1      -2.015  -5.247  -4.572  1.00  0.00           C  
HETATM   26  O7  UNL     1      -1.597  -6.407  -5.203  1.00  0.00           O  
HETATM   27  C20 UNL     1      -2.078  -5.150  -3.202  1.00  0.00           C  
HETATM   28  O8  UNL     1      -2.336  -5.181  -0.450  1.00  0.00           O  
HETATM   29  C21 UNL     1      -2.357  -5.335   0.849  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.141  -6.582   1.425  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.155  -6.768   2.785  1.00  0.00           C  
HETATM   32  O9  UNL     1      -1.933  -8.034   3.316  1.00  0.00           O  
HETATM   33  C24 UNL     1      -2.390  -5.694   3.626  1.00  0.00           C  
HETATM   34  C25 UNL     1      -2.606  -4.449   3.075  1.00  0.00           C  
HETATM   35  O10 UNL     1      -2.848  -3.332   3.859  1.00  0.00           O  
HETATM   36  C26 UNL     1      -2.589  -4.270   1.680  1.00  0.00           C  
HETATM   37  C27 UNL     1      -2.799  -3.032   1.126  1.00  0.00           C  
HETATM   38  O11 UNL     1      -3.019  -2.012   1.832  1.00  0.00           O  
HETATM   39  C28 UNL     1      -2.280   0.611  -1.152  1.00  0.00           C  
HETATM   40  O12 UNL     1      -2.775   0.612  -2.447  1.00  0.00           O  
HETATM   41  C29 UNL     1      -1.035   1.511  -1.173  1.00  0.00           C  
HETATM   42  O13 UNL     1      -1.276   2.695  -0.477  1.00  0.00           O  
HETATM   43  C30 UNL     1      -1.128   3.944  -1.040  1.00  0.00           C  
HETATM   44  O14 UNL     1      -0.745   4.012  -2.254  1.00  0.00           O  
HETATM   45  C31 UNL     1      -1.400   5.133  -0.282  1.00  0.00           C  
HETATM   46  C32 UNL     1      -1.805   5.063   0.962  1.00  0.00           C  
HETATM   47  C33 UNL     1      -2.098   6.223   1.782  1.00  0.00           C  
HETATM   48  C34 UNL     1      -1.975   7.490   1.310  1.00  0.00           C  
HETATM   49  C35 UNL     1      -2.259   8.613   2.081  1.00  0.00           C  
HETATM   50  C36 UNL     1      -2.692   8.459   3.403  1.00  0.00           C  
HETATM   51  O15 UNL     1      -2.977   9.565   4.175  1.00  0.00           O  
HETATM   52  C37 UNL     1      -2.809   7.186   3.859  1.00  0.00           C  
HETATM   53  C38 UNL     1      -2.533   6.062   3.113  1.00  0.00           C  
HETATM   54  C39 UNL     1       0.132   0.777  -0.547  1.00  0.00           C  
HETATM   55  O16 UNL     1       1.281   1.521  -0.781  1.00  0.00           O  
HETATM   56  H1  UNL     1       4.353   0.184   1.411  1.00  0.00           H  
HETATM   57  H2  UNL     1       5.531   0.059  -1.392  1.00  0.00           H  
HETATM   58  H3  UNL     1       7.772   0.857  -1.491  1.00  0.00           H  
HETATM   59  H4  UNL     1       9.729   1.871  -0.528  1.00  0.00           H  
HETATM   60  H5  UNL     1      10.137   2.912   2.910  1.00  0.00           H  
HETATM   61  H6  UNL     1       7.787   2.072   3.256  1.00  0.00           H  
HETATM   62  H7  UNL     1       5.831   1.057   2.280  1.00  0.00           H  
HETATM   63  H8  UNL     1       1.244  -2.482  -0.733  1.00  0.00           H  
HETATM   64  H9  UNL     1       0.248  -1.824   0.570  1.00  0.00           H  
HETATM   65  H10 UNL     1       1.047  -0.496  -2.095  1.00  0.00           H  
HETATM   66  H11 UNL     1      -1.383  -0.857   0.241  1.00  0.00           H  
HETATM   67  H12 UNL     1      -3.196  -2.046  -2.905  1.00  0.00           H  
HETATM   68  H13 UNL     1      -3.077  -2.153  -5.312  1.00  0.00           H  
HETATM   69  H14 UNL     1      -2.565  -3.498  -7.381  1.00  0.00           H  
HETATM   70  H15 UNL     1      -1.551  -6.479  -6.219  1.00  0.00           H  
HETATM   71  H16 UNL     1      -1.794  -6.000  -2.566  1.00  0.00           H  
HETATM   72  H17 UNL     1      -1.958  -7.390   0.707  1.00  0.00           H  
HETATM   73  H18 UNL     1      -2.689  -8.664   3.486  1.00  0.00           H  
HETATM   74  H19 UNL     1      -2.399  -5.854   4.691  1.00  0.00           H  
HETATM   75  H20 UNL     1      -2.876  -3.393   4.867  1.00  0.00           H  
HETATM   76  H21 UNL     1      -3.067   0.996  -0.482  1.00  0.00           H  
HETATM   77  H22 UNL     1      -2.904   1.580  -2.701  1.00  0.00           H  
HETATM   78  H23 UNL     1      -0.739   1.765  -2.206  1.00  0.00           H  
HETATM   79  H24 UNL     1      -1.260   6.089  -0.751  1.00  0.00           H  
HETATM   80  H25 UNL     1      -1.941   4.065   1.439  1.00  0.00           H  
HETATM   81  H26 UNL     1      -1.643   7.709   0.293  1.00  0.00           H  
HETATM   82  H27 UNL     1      -2.150   9.601   1.679  1.00  0.00           H  
HETATM   83  H28 UNL     1      -3.933   9.957   4.185  1.00  0.00           H  
HETATM   84  H29 UNL     1      -3.147   7.034   4.889  1.00  0.00           H  
HETATM   85  H30 UNL     1      -2.645   5.079   3.541  1.00  0.00           H  
HETATM   86  H31 UNL     1       0.023   0.661   0.553  1.00  0.00           H  
HETATM   87  H32 UNL     1       1.515   1.379  -1.752  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   56
CONECT    4    5   57
CONECT    5    6    6   11
CONECT    6    7   58
CONECT    7    8    8   59
CONECT    8    9   10
CONECT    9   60
CONECT   10   11   11   61
CONECT   11   62
CONECT   12   13
CONECT   13   14   63   64
CONECT   14   15   54   65
CONECT   15   16
CONECT   16   17   39   66
CONECT   17   18
CONECT   18   19   19   37
CONECT   19   20   28
CONECT   20   21   21   27
CONECT   21   22   67
CONECT   22   23   23   68
CONECT   23   24   25
CONECT   24   69
CONECT   25   26   27   27
CONECT   26   70
CONECT   27   71
CONECT   28   29
CONECT   29   30   30   36
CONECT   30   31   72
CONECT   31   32   33   33
CONECT   32   73
CONECT   33   34   74
CONECT   34   35   36   36
CONECT   35   75
CONECT   36   37
CONECT   37   38   38
CONECT   39   40   41   76
CONECT   40   77
CONECT   41   42   54   78
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46   46   79
CONECT   46   47   80
CONECT   47   48   48   53
CONECT   48   49   81
CONECT   49   50   50   82
CONECT   50   51   52
CONECT   51   83
CONECT   52   53   53   84
CONECT   53   85
CONECT   54   55   86
CONECT   55   87
END

HMDB0037373
     RDKit          3D
Quercetin 3-(3'',6''-di-p-coumarylglucoside)
 87 92  0  0  0  0  0  0  0  0999 V2000
    3.2879   -0.8405   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -0.6315   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -0.0277    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    0.2811   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596    0.8859    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    1.1264   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8842    1.6968    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9253    2.0541    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0604    2.6365    1.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    1.8199    2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    1.2356    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -0.9629    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -1.5363   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -0.5681   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -1.1305   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -0.7655   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -1.6656   -0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -2.9494   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -4.0169   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -4.0046   -2.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -2.9602   -3.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -3.0180   -4.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -4.1775   -5.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -4.2588   -6.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6064   -4.4494    3.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7994   -3.0324    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7752    0.6122   -2.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    1.5105   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    2.6951   -0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    3.9443   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    4.0117   -2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    5.1327   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    5.0633    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    6.2235    1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    7.4898    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    8.6126    2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    8.4590    3.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    9.5653    4.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    7.1861    3.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    6.0616    3.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    0.7768   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    1.5213   -0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    0.1837    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311    0.0587   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.8572   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7295    1.8715   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365    2.9117    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872    2.0724    3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311    1.0573    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -2.4819   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -1.8245    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -0.4956   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.8567    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -2.0458   -2.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -2.1533   -5.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -3.4982   -7.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -6.4794   -6.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940   -5.9998   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -7.3897    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890   -8.6637    3.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985   -5.8537    4.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -3.3934    4.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673    0.9963   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.5796   -2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    1.7651   -2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    6.0889   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    4.0648    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    7.7093    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    9.6010    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    9.9571    4.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    7.0336    4.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    5.0788    3.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    0.6612    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    1.3794   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₃₉H₃₂O₁₆

Average Molecular Weight

756.6618

Monoisotopic Molecular Weight

756.169034976

IUPAC Name

(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

72691-78-2

SMILES

OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C39H32O16/c40-22-8-1-19(2-9-22)5-13-30(46)51-18-29-33(48)37(54-31(47)14-6-20-3-10-23(41)11-4-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-7-12-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b13-5+,14-6+

InChI Key

RMWPNUYFHAPTBJ-ACFHMISVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Styrene
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Oxane
Pyran
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037373)

Cellular substructure

Membrane (HMDB: HMDB0037373)

Source

Exogenous

Food

Food (HMDB: HMDB0037373)

Endogenous

Plant

Plant (HMDB: HMDB0037373)

Not Available

Nutrient (HMDB: HMDB0037373)

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	0.043 g/L	ALOGPS
logP	4.25	ALOGPS
logP	5.32	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.2 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	192.37 m³·mol⁻¹	ChemAxon
Polarizability	74.71 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	269.951	30932474
DeepCCS	[M-H]-	268.228	30932474
DeepCCS	[M-2H]-	302.261	30932474
DeepCCS	[M+Na]+	276.166	30932474
AllCCS	[M+H]+	262.5	32859911
AllCCS	[M+H-H2O]+	262.1	32859911
AllCCS	[M+NH4]+	262.9	32859911
AllCCS	[M+Na]+	263.0	32859911
AllCCS	[M-H]-	249.6	32859911
AllCCS	[M+Na-2H]-	252.4	32859911
AllCCS	[M+HCOO]-	255.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(3'',6''-di-p-coumarylglucoside)	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	10460.9	Standard polar	33892256
Quercetin 3-(3'',6''-di-p-coumarylglucoside)	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	5943.3	Standard non polar	33892256
Quercetin 3-(3'',6''-di-p-coumarylglucoside)	OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	7548.9	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 - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-002e-1442390100-2567158ed4522e5b7c2f	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	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 - Quercetin 3-(3'',6''-di-p-coumarylglucoside) 10V, Negative-QTOF	splash10-0r01-0913111300-2a4f01e8e6efc3b24bf7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) 20V, Negative-QTOF	splash10-0w2a-0915100000-0c63da26d7bdfb32eda1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) 40V, Negative-QTOF	splash10-0ik9-0923000000-ee134a1fad1bf8af9aeb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) 10V, Negative-QTOF	splash10-0a4i-0000000900-df80a3d20f771be1931d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) 20V, Negative-QTOF	splash10-0a4i-0300000900-5c781aef3262e77936a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) 40V, Negative-QTOF	splash10-0q2i-1910010300-f786b2a9fdf0a92eb5ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) 10V, Positive-QTOF	splash10-0udr-0529141600-99f986a2b51ae1927440	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) 20V, Positive-QTOF	splash10-0udi-0349010000-cdc30976ae299e8e553f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) 40V, Positive-QTOF	splash10-0udr-0869100100-d65437ada7fb2dc09ecc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) 10V, Positive-QTOF	splash10-0a4i-0000000900-2431c166242b036b98b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) 20V, Positive-QTOF	splash10-0a4i-0000000900-bb5a1ad5c6109d2858f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3'',6''-di-p-coumarylglucoside) 40V, Positive-QTOF	splash10-0zfr-1900001400-5eb44fc0c36c94b77376	2021-09-22	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

FDB016406

KNApSAcK ID

C00005963

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

131752179

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.. .

Showing metabocard for Quercetin 3-(3'',6''-di-p-coumarylglucoside) (HMDB0037373)

MOL for HMDB0037373 (Quercetin 3-(3'',6''-di-p-coumarylglucoside))

3D MOL for HMDB0037373 (Quercetin 3-(3'',6''-di-p-coumarylglucoside))

3D SDF for HMDB0037373 (Quercetin 3-(3'',6''-di-p-coumarylglucoside))

3D-SDF for HMDB0037373 (Quercetin 3-(3'',6''-di-p-coumarylglucoside))

PDB for HMDB0037373 (Quercetin 3-(3'',6''-di-p-coumarylglucoside))

3D PDB for HMDB0037373 (Quercetin 3-(3'',6''-di-p-coumarylglucoside))

SMILES for HMDB0037373 (Quercetin 3-(3'',6''-di-p-coumarylglucoside))

INCHI for HMDB0037373 (Quercetin 3-(3'',6''-di-p-coumarylglucoside))

Structure for HMDB0037373 (Quercetin 3-(3'',6''-di-p-coumarylglucoside))

3D Structure for HMDB0037373 (Quercetin 3-(3'',6''-di-p-coumarylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra