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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:45:01 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039332

Secondary Accession Numbers

HMDB39332

Metabolite Identification

Common Name

2''-(6''-p-Coumaroylglucosyl)quercitrin

Description

2''-(6''-p-Coumaroylglucosyl)quercitrin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 2''-(6''-p-Coumaroylglucosyl)quercitrin has been detected, but not quantified in, fats and oils. This could make 2''-(6''-p-coumaroylglucosyl)quercitrin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2''-(6''-p-Coumaroylglucosyl)quercitrin.

Structure

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


  Mrv0541 05061311012D          

 54 59  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  9  4  2  0  0  0  0
 14  1  1  0  0  0  0
 15  2  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 10  2  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24  9  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 14  1  0  0  0  0
 27 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 31 29  1  0  0  0  0
 32 16  1  0  0  0  0
 33 28  1  0  0  0  0
 33 32  2  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 34  1  0  0  0  0
 37 17  1  0  0  0  0
 38 18  1  0  0  0  0
 39 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 24  2  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  2  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 13  1  0  0  0  0
 49 24  1  0  0  0  0
 50 14  1  0  0  0  0
 50 36  1  0  0  0  0
 51 22  1  0  0  0  0
 51 32  1  0  0  0  0
 52 23  1  0  0  0  0
 52 35  1  0  0  0  0
 53 33  1  0  0  0  0
 53 36  1  0  0  0  0
 54 34  1  0  0  0  0
 54 35  1  0  0  0  0
M  END

HMDB0039332
     RDKit          3D
2''-(6''-p-Coumaroylglucosyl)quercitrin
 90 95  0  0  0  0  0  0  0  0999 V2000
   -3.9596   -4.2927   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -3.7003   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -2.4125   -1.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.4888   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -0.2079   -0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693    0.4401   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248    1.2844   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    1.6584    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    1.4594    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    1.7920    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    2.3293    3.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    2.6552    4.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776    2.5351    2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470    3.0789    3.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    2.2114    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    1.8424   -1.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    1.5919   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5088    2.1812   -3.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6941    1.9262   -4.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7244    2.5143   -5.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8589    1.0692   -5.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330    0.4878   -4.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -0.3745   -5.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6282    0.1551   -2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -0.6256   -3.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8058    0.2085    0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
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 50 86  1  0
 51 87  1  0
 52 88  1  0
 53 89  1  0
 54 90  1  0
M  END


  Mrv0541 05061311012D          

 54 59  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  9  4  2  0  0  0  0
 14  1  1  0  0  0  0
 15  2  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 10  2  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24  9  1  0  0  0  0
 25 21  2  0  0  0  0
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 27 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 31 29  1  0  0  0  0
 32 16  1  0  0  0  0
 33 28  1  0  0  0  0
 33 32  2  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 34  1  0  0  0  0
 37 17  1  0  0  0  0
 38 18  1  0  0  0  0
 39 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 21  1  0  0  0  0
 42 24  2  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  2  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
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 49 13  1  0  0  0  0
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 50 14  1  0  0  0  0
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 52 35  1  0  0  0  0
 53 33  1  0  0  0  0
 53 36  1  0  0  0  0
 54 34  1  0  0  0  0
 54 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039332

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+

> <INCHI_KEY>
LSMKTLJKBSXMMR-RUDMXATFSA-N

> <FORMULA>
C36H36O18

> <MOLECULAR_WEIGHT>
756.6602

> <EXACT_MASS>
756.190164348

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
72.92594068364788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.861564421333334

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.405167313527159

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433489961794552

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786420697863553

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
181.6937000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039332
     RDKit          3D
2''-(6''-p-Coumaroylglucosyl)quercitrin
 90 95  0  0  0  0  0  0  0  0999 V2000
   -3.9596   -4.2927   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -3.7003   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -2.4125   -1.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.4888   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -0.2079   -0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693    0.4401   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248    1.2844   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    1.6584    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    1.4594    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    1.7920    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    2.3293    3.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    2.6552    4.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776    2.5351    2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470    3.0789    3.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    2.2114    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171    1.8424   -1.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    1.5919   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5088    2.1812   -3.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6941    1.9262   -4.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7244    2.5143   -5.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8589    1.0692   -5.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330    0.4878   -4.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -0.3745   -5.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    0.7417   -3.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    0.1551   -2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -0.6256   -3.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -1.9985    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -1.0559    1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -1.0056    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058    0.2085    0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    0.4998    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    1.6501   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    1.9968    0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    1.0916   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -0.0739   -0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    1.4510   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2351    0.6131   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    0.8426   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1528    2.0690   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5311    2.2996    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3849    1.2575   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7564    1.4843   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9131    0.0346   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5417   -0.1485   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    0.8093    2.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    0.4523    2.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    0.1747    3.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    0.0232    4.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -1.1713    2.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -1.8745    2.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -3.1551    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -4.0702    1.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   -3.8727    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -5.2180    1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2896    2.3849    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9601    0.8363   -6.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -0.5854   -6.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.5185    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -1.7888    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.4478    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    1.4134   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    2.5452    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    2.4408    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890   -0.3834   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313    2.9212    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    3.2706    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2210    1.8112   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206   -0.7560   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2130   -1.1564   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    1.9176    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -0.2743    3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    0.8694    3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    0.8139    5.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -1.7757    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -2.3148    3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -2.8194    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -4.1795    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -3.5341    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -5.6271    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  4 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 31 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 27 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53  2  1  0
 25  6  1  0
 49 29  1  0
 15  8  1  0
 24 17  1  0
 44 38  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  4 59  1  0
  9 60  1  0
 10 61  1  0
 12 62  1  0
 14 63  1  0
 15 64  1  0
 18 65  1  0
 20 66  1  0
 21 67  1  0
 23 68  1  0
 27 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 36 74  1  0
 37 75  1  0
 39 76  1  0
 40 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  1  0
 47 83  1  0
 48 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
 53 89  1  0
 54 90  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  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    6   15                                                       
CONECT    3    7   15                                                       
CONECT    4    9   15                                                       
CONECT    5    8   16                                                       
CONECT    6    2   17                                                       
CONECT    7    3   17                                                       
CONECT    8    5   19                                                       
CONECT    9    4   24                                                       
CONECT   10   16   20                                                       
CONECT   11   18   21                                                       
CONECT   12   18   22                                                       
CONECT   13   23   49                                                       
CONECT   14    1   26   50                                                  
CONECT   15    2    3    4                                                  
CONECT   16    5   10   32                                                  
CONECT   17    6    7   37                                                  
CONECT   18   11   12   38                                                  
CONECT   19    8   20   39                                                  
CONECT   20   10   19   40                                                  
CONECT   21   11   25   41                                                  
CONECT   22   12   25   51                                                  
CONECT   23   13   27   52                                                  
CONECT   24    9   42   49                                                  
CONECT   25   21   22   28                                                  
CONECT   26   14   30   43                                                  
CONECT   27   23   29   44                                                  
CONECT   28   25   33   45                                                  
CONECT   29   27   31   46                                                  
CONECT   30   26   34   47                                                  
CONECT   31   29   35   48                                                  
CONECT   32   16   33   51                                                  
CONECT   33   28   32   53                                                  
CONECT   34   30   36   54                                                  
CONECT   35   31   52   54                                                  
CONECT   36   34   50   53                                                  
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   24                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   13   24                                                       
CONECT   50   14   36                                                       
CONECT   51   22   32                                                       
CONECT   52   23   35                                                       
CONECT   53   33   36                                                       
CONECT   54   34   35                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0039332
HETATM    1  C1  UNL     1      -3.960  -4.293  -1.538  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.781  -3.700  -0.752  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.613  -2.413  -1.181  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.564  -1.489  -0.064  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.428  -0.208  -0.642  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.469   0.440  -1.243  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.325   1.284  -0.656  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.271   1.658   0.747  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.207   1.459   1.574  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.276   1.792   2.933  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.401   2.329   3.498  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.451   2.655   4.866  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.478   2.535   2.671  1.00  0.00           C  
HETATM   14  O4  UNL     1      -6.647   3.079   3.188  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.417   2.211   1.339  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.317   1.842  -1.378  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.480   1.592  -2.647  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.509   2.181  -3.360  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.694   1.926  -4.703  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.724   2.514  -5.425  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.859   1.069  -5.397  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.833   0.488  -4.665  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.962  -0.375  -5.284  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.644   0.742  -3.317  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.628   0.155  -2.624  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.849  -0.626  -3.209  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.486  -1.999   0.789  1.00  0.00           C  
HETATM   28  O9  UNL     1      -0.870  -1.056   1.558  1.00  0.00           O  
HETATM   29  C20 UNL     1       0.500  -1.006   1.367  1.00  0.00           C  
HETATM   30  O10 UNL     1       0.806   0.209   0.762  1.00  0.00           O  
HETATM   31  C21 UNL     1       2.159   0.500   0.902  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.499   1.650  -0.002  1.00  0.00           C  
HETATM   33  O11 UNL     1       3.874   1.997   0.080  1.00  0.00           O  
HETATM   34  C23 UNL     1       4.859   1.092  -0.241  1.00  0.00           C  
HETATM   35  O12 UNL     1       4.582  -0.074  -0.623  1.00  0.00           O  
HETATM   36  C24 UNL     1       6.271   1.451  -0.149  1.00  0.00           C  
HETATM   37  C25 UNL     1       7.235   0.613  -0.439  1.00  0.00           C  
HETATM   38  C26 UNL     1       8.649   0.843  -0.390  1.00  0.00           C  
HETATM   39  C27 UNL     1       9.153   2.069  -0.029  1.00  0.00           C  
HETATM   40  C28 UNL     1      10.531   2.300   0.029  1.00  0.00           C  
HETATM   41  C29 UNL     1      11.385   1.257  -0.288  1.00  0.00           C  
HETATM   42  O13 UNL     1      12.756   1.484  -0.232  1.00  0.00           O  
HETATM   43  C30 UNL     1      10.913   0.035  -0.649  1.00  0.00           C  
HETATM   44  C31 UNL     1       9.542  -0.149  -0.692  1.00  0.00           C  
HETATM   45  C32 UNL     1       2.563   0.809   2.295  1.00  0.00           C  
HETATM   46  O14 UNL     1       3.887   0.452   2.581  1.00  0.00           O  
HETATM   47  C33 UNL     1       1.585   0.175   3.252  1.00  0.00           C  
HETATM   48  O15 UNL     1       2.130   0.023   4.529  1.00  0.00           O  
HETATM   49  C34 UNL     1       1.195  -1.171   2.686  1.00  0.00           C  
HETATM   50  O16 UNL     1       2.382  -1.874   2.437  1.00  0.00           O  
HETATM   51  C35 UNL     1      -2.098  -3.155   1.596  1.00  0.00           C  
HETATM   52  O17 UNL     1      -1.084  -4.070   1.853  1.00  0.00           O  
HETATM   53  C36 UNL     1      -3.117  -3.873   0.704  1.00  0.00           C  
HETATM   54  O18 UNL     1      -3.068  -5.218   1.044  1.00  0.00           O  
HETATM   55  H1  UNL     1      -3.956  -5.377  -1.439  1.00  0.00           H  
HETATM   56  H2  UNL     1      -3.912  -3.912  -2.563  1.00  0.00           H  
HETATM   57  H3  UNL     1      -4.879  -3.867  -1.037  1.00  0.00           H  
HETATM   58  H4  UNL     1      -1.859  -4.274  -1.040  1.00  0.00           H  
HETATM   59  H5  UNL     1      -3.571  -1.640   0.428  1.00  0.00           H  
HETATM   60  H6  UNL     1      -2.284   1.073   1.174  1.00  0.00           H  
HETATM   61  H7  UNL     1      -2.386   1.607   3.549  1.00  0.00           H  
HETATM   62  H8  UNL     1      -5.300   3.048   5.267  1.00  0.00           H  
HETATM   63  H9  UNL     1      -7.446   3.235   2.588  1.00  0.00           H  
HETATM   64  H10 UNL     1      -6.290   2.385   0.702  1.00  0.00           H  
HETATM   65  H11 UNL     1      -7.166   2.853  -2.818  1.00  0.00           H  
HETATM   66  H12 UNL     1      -8.596   2.026  -5.460  1.00  0.00           H  
HETATM   67  H13 UNL     1      -5.960   0.836  -6.446  1.00  0.00           H  
HETATM   68  H14 UNL     1      -4.059  -0.585  -6.253  1.00  0.00           H  
HETATM   69  H15 UNL     1      -0.714  -2.518   0.110  1.00  0.00           H  
HETATM   70  H16 UNL     1       0.759  -1.789   0.615  1.00  0.00           H  
HETATM   71  H17 UNL     1       2.682  -0.448   0.587  1.00  0.00           H  
HETATM   72  H18 UNL     1       2.323   1.413  -1.086  1.00  0.00           H  
HETATM   73  H19 UNL     1       1.879   2.545   0.198  1.00  0.00           H  
HETATM   74  H20 UNL     1       6.528   2.441   0.168  1.00  0.00           H  
HETATM   75  H21 UNL     1       6.889  -0.383  -0.764  1.00  0.00           H  
HETATM   76  H22 UNL     1       8.531   2.921   0.228  1.00  0.00           H  
HETATM   77  H23 UNL     1      10.909   3.271   0.314  1.00  0.00           H  
HETATM   78  H24 UNL     1      13.221   1.811  -1.051  1.00  0.00           H  
HETATM   79  H25 UNL     1      11.621  -0.756  -0.890  1.00  0.00           H  
HETATM   80  H26 UNL     1       9.213  -1.156  -0.989  1.00  0.00           H  
HETATM   81  H27 UNL     1       2.514   1.918   2.462  1.00  0.00           H  
HETATM   82  H28 UNL     1       3.955  -0.274   3.241  1.00  0.00           H  
HETATM   83  H29 UNL     1       0.703   0.869   3.290  1.00  0.00           H  
HETATM   84  H30 UNL     1       1.999   0.814   5.102  1.00  0.00           H  
HETATM   85  H31 UNL     1       0.610  -1.776   3.407  1.00  0.00           H  
HETATM   86  H32 UNL     1       2.630  -2.315   3.296  1.00  0.00           H  
HETATM   87  H33 UNL     1      -2.646  -2.819   2.481  1.00  0.00           H  
HETATM   88  H34 UNL     1      -0.498  -4.180   1.051  1.00  0.00           H  
HETATM   89  H35 UNL     1      -4.153  -3.534   0.885  1.00  0.00           H  
HETATM   90  H36 UNL     1      -2.236  -5.627   0.745  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   53   58
CONECT    3    4
CONECT    4    5   27   59
CONECT    5    6
CONECT    6    7    7   25
CONECT    7    8   16
CONECT    8    9    9   15
CONECT    9   10   60
CONECT   10   11   11   61
CONECT   11   12   13
CONECT   12   62
CONECT   13   14   15   15
CONECT   14   63
CONECT   15   64
CONECT   16   17
CONECT   17   18   18   24
CONECT   18   19   65
CONECT   19   20   21   21
CONECT   20   66
CONECT   21   22   67
CONECT   22   23   24   24
CONECT   23   68
CONECT   24   25
CONECT   25   26   26
CONECT   27   28   51   69
CONECT   28   29
CONECT   29   30   49   70
CONECT   30   31
CONECT   31   32   45   71
CONECT   32   33   72   73
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   37   74
CONECT   37   38   75
CONECT   38   39   39   44
CONECT   39   40   76
CONECT   40   41   41   77
CONECT   41   42   43
CONECT   42   78
CONECT   43   44   44   79
CONECT   44   80
CONECT   45   46   47   81
CONECT   46   82
CONECT   47   48   49   83
CONECT   48   84
CONECT   49   50   85
CONECT   50   86
CONECT   51   52   53   87
CONECT   52   88
CONECT   53   54   89
CONECT   54   90
END

HMDB0039332
     RDKit          3D
2''-(6''-p-Coumaroylglucosyl)quercitrin
 90 95  0  0  0  0  0  0  0  0999 V2000
   -3.9596   -4.2927   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -3.7003   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3248    1.2844   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    1.6584    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    1.4594    1.5744 C   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-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₃₆H₃₆O₁₈

Average Molecular Weight

756.6602

Monoisotopic Molecular Weight

756.190164348

IUPAC Name

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

Traditional Name

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

CAS Registry Number

113447-39-5

SMILES

CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+

InChI Key

LSMKTLJKBSXMMR-RUDMXATFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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
Disaccharide
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
Styrene
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Pyran
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Heteroaromatic compound
Enoate ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
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

Cellular substructure

Extracellular (HMDB: HMDB0039332)
Cytoplasm (HMDB: HMDB0039332)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039332)

Source

Exogenous

Food

Food (HMDB: HMDB0039332)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0039332)

Not Available

Nutrient (HMDB: HMDB0039332)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	231 °C	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	0.56 g/L	ALOGPS
logP	2.37	ALOGPS
logP	1.86	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	181.69 m³·mol⁻¹	ChemAxon
Polarizability	72.93 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]+	252.467	30932474
DeepCCS	[M-H]-	250.412	30932474
DeepCCS	[M-2H]-	284.068	30932474
DeepCCS	[M+Na]+	258.208	30932474
AllCCS	[M+H]+	257.0	32859911
AllCCS	[M+H-H2O]+	256.6	32859911
AllCCS	[M+NH4]+	257.2	32859911
AllCCS	[M+Na]+	257.3	32859911
AllCCS	[M-H]-	251.1	32859911
AllCCS	[M+Na-2H]-	254.8	32859911
AllCCS	[M+HCOO]-	258.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2''-(6''-p-Coumaroylglucosyl)quercitrin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O	8522.8	Standard polar	33892256
2''-(6''-p-Coumaroylglucosyl)quercitrin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O	5929.0	Standard non polar	33892256
2''-(6''-p-Coumaroylglucosyl)quercitrin	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O	7098.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 6V, Positive-QTOF	splash10-0a4i-0001200900-26a466a2f7691c3e268d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 6V, Positive-QTOF	splash10-052b-0923200400-1d0647845820733ce7b2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 6V, Positive-QTOF	splash10-0002-0911000000-c6e4dbbed6a74a671b6e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 6V, Positive-QTOF	splash10-0002-0901000000-97a30b8dd24a599b3531	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 6V, Positive-QTOF	splash10-0a4i-0001200900-ad2a2c0d6adca8ff3262	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 6V, Positive-QTOF	splash10-0a4i-0001200900-1a719af418a595de4215	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 6V, Positive-QTOF	splash10-0a4j-0924200500-646aa586129689029a7b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 6V, Positive-QTOF	splash10-0002-0901000000-c718c128160f3984b86e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 6V, Positive-QTOF	splash10-0002-0900000000-60aa56b39b4ceca2360f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 6V, Positive-QTOF	splash10-0002-0912100000-5b2772596a0aa8ba0f68	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 6V, Positive-QTOF	splash10-052b-0924200400-898072d90073ff064d7f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 6V, Positive-QTOF	splash10-0002-0922000000-1326284293f754735214	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 10V, Positive-QTOF	splash10-0uds-0429710400-fc35b2da770d3c8a293c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 20V, Positive-QTOF	splash10-0udi-0339300000-a51eca224f2b6665d1cb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 40V, Positive-QTOF	splash10-0uds-0947100000-0bcc57822d532b6c172c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 10V, Negative-QTOF	splash10-0gxt-1916400300-a6bab1922379d3af65bd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 20V, Negative-QTOF	splash10-0ika-0915200000-a63bedd0f9cde958b390	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 40V, Negative-QTOF	splash10-0ik9-0924000000-0325192587985056e6fd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 10V, Negative-QTOF	splash10-0a4i-0000000900-5c39a6f49bb92abddb36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 20V, Negative-QTOF	splash10-0a4i-0300000900-379509f4b7bf25af64b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 40V, Negative-QTOF	splash10-0q2i-1910010300-ccebb2d1d4c65d046eb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 10V, Positive-QTOF	splash10-0a4i-0000000900-c624168e74de0eb8cc2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 20V, Positive-QTOF	splash10-0a4i-0000000900-fc43cd3801565513dfc7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6''-p-Coumaroylglucosyl)quercitrin 40V, Positive-QTOF	splash10-0zfr-1900001400-30e1789e401d28e0b761	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018885

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89380295

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 2''-(6''-p-Coumaroylglucosyl)quercitrin (HMDB0039332)

MOL for HMDB0039332 (2''-(6''-p-Coumaroylglucosyl)quercitrin)

3D MOL for HMDB0039332 (2''-(6''-p-Coumaroylglucosyl)quercitrin)

3D SDF for HMDB0039332 (2''-(6''-p-Coumaroylglucosyl)quercitrin)

3D-SDF for HMDB0039332 (2''-(6''-p-Coumaroylglucosyl)quercitrin)

PDB for HMDB0039332 (2''-(6''-p-Coumaroylglucosyl)quercitrin)

3D PDB for HMDB0039332 (2''-(6''-p-Coumaroylglucosyl)quercitrin)

SMILES for HMDB0039332 (2''-(6''-p-Coumaroylglucosyl)quercitrin)

INCHI for HMDB0039332 (2''-(6''-p-Coumaroylglucosyl)quercitrin)

Structure for HMDB0039332 (2''-(6''-p-Coumaroylglucosyl)quercitrin)

3D Structure for HMDB0039332 (2''-(6''-p-Coumaroylglucosyl)quercitrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra