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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:37 UTC

Update Date

2022-03-07 02:53:30 UTC

HMDB ID

HMDB0032910

Secondary Accession Numbers

HMDB32910

Metabolite Identification

Common Name

Isoorientin 2''-[p-coumaroyl-(->6)-glucoside]

Description

Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make isoorientin 2''-[p-coumaroyl-(->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoorientin 2''-[p-coumaroyl-(->6)-glucoside].

Structure

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

  Mrv0541 05061306472D          

 54 59  0  0  0  0            999 V2000
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    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
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    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
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
   -0.7145    1.2375    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    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
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  2  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  2  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 10  2  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25  8  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  2  0  0  0  0
 27 20  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  2  0  0  0  0
 31 29  1  0  0  0  0
 32 28  1  0  0  0  0
 33 31  1  0  0  0  0
 34 27  1  0  0  0  0
 35 32  1  0  0  0  0
 35 34  1  0  0  0  0
 36 33  1  0  0  0  0
 37 12  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  2  0  0  0  0
 42 20  1  0  0  0  0
 43 25  2  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 46 30  1  0  0  0  0
 47 31  1  0  0  0  0
 48 32  1  0  0  0  0
 49 33  1  0  0  0  0
 50 13  1  0  0  0  0
 50 25  1  0  0  0  0
 51 21  1  0  0  0  0
 51 22  1  0  0  0  0
 52 23  1  0  0  0  0
 52 34  1  0  0  0  0
 53 24  1  0  0  0  0
 53 36  1  0  0  0  0
 54 35  1  0  0  0  0
 54 36  1  0  0  0  0
M  END

HMDB0032910
     RDKit          3D
Isoorientin 2''-[p-coumaroyl-(->6)-glucoside]
 90 95  0  0  0  0  0  0  0  0999 V2000
    5.7344    2.0003   -1.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    1.1178   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    0.7458   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -0.1793   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3506   -0.5848   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525   -1.5844    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9388   -2.0269    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -1.5105    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785   -1.9619    0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6039   -0.5297   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3106   -0.0522   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    0.4947   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.8919   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589    0.1937    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.6968    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    0.0075    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    0.5687    1.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    1.5789    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    1.3235   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    0.6311   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    0.3199   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    0.6091   -3.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975   -0.2328   -1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804   -0.5287   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3785   -1.0600   -0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0714   -1.3571    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4024   -1.9425    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9264   -2.2607   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1970   -2.7796   -1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5430   -1.1146    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54 90  1  0
M  END

  Mrv0541 05061306472D          

 54 59  0  0  0  0            999 V2000
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  2  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  2  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 10  1  0  0  0  0
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 21 10  2  0  0  0  0
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 33 31  1  0  0  0  0
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 51 22  1  0  0  0  0
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 52 34  1  0  0  0  0
 53 24  1  0  0  0  0
 53 36  1  0  0  0  0
 54 35  1  0  0  0  0
 54 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032910

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O18/c37-12-23-28(44)32(48)35(54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-3-14-1-5-16(38)6-2-14)34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2/b8-3+

> <INCHI_KEY>
MWRFISCXYNYBKS-FPYGCLRLSA-N

> <FORMULA>
C36H36O18

> <MOLECULAR_WEIGHT>
756.6602

> <EXACT_MASS>
756.190164348

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
73.85744138802048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
0.6052926576666662

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.439245194355596

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196223717894173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559951456382347

> <JCHEM_POLAR_SURFACE_AREA>
302.82000000000005

> <JCHEM_REFRACTIVITY>
181.97500000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032910
     RDKit          3D
Isoorientin 2''-[p-coumaroyl-(->6)-glucoside]
 90 95  0  0  0  0  0  0  0  0999 V2000
    5.7344    2.0003   -1.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    1.1178   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    0.7458   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -0.1793   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3506   -0.5848   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525   -1.5844    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9388   -2.0269    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -1.5105    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785   -1.9619    0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6039   -0.5297   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3106   -0.0522   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    0.4947   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.8919   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589    0.1937    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.6968    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    0.0075    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    0.5687    1.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    1.5789    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    1.3235   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    0.6311   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    0.3199   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    0.6091   -3.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975   -0.2328   -1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804   -0.5287   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3785   -1.0600   -0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0714   -1.3571    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4024   -1.9425    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9264   -2.2607   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1970   -2.7796   -1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2388   -2.9059    2.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1958   -2.1699    1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5430   -1.1146    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2558   -0.5443    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2724    0.3324    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    0.5930    1.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360    2.4948   -1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    3.3745   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    4.5656   -2.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    4.0810   -3.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    4.0263   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    4.7564   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    2.9487    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    3.2125    1.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -1.4328    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -2.3088    1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -1.6753   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -3.0236   -0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -1.3122    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927   -1.9420    1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8890   -2.0005    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2129   -2.7938    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5183   -2.7477   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4129   -0.1272   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0927    0.7036   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    0.8853   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6190   -0.4217    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    1.8084   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0074   -0.4673   -2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2980   -2.0879   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6033   -3.0251   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8098   -3.6721    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8330   -2.6690    3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8503   -1.9459    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111   -1.3099    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592    0.5935    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    2.9554   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    5.3373   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    4.9917   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    3.7126   -3.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    4.7005    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    4.7905    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    2.9344    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    3.8859    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -1.2381    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -3.2519    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -1.1182   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -3.1457   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -1.5221   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -2.6497    1.6867 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  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 26 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 19 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 16 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 11  5  1  0
 53 14  1  0
 47 18  1  0
 39 20  1  0
 38 24  1  0
 34 27  1  0
  3 55  1  0
  4 56  1  0
  6 57  1  0
  7 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 16 65  1  0
 18 66  1  0
 19 67  1  0
 22 68  1  0
 23 69  1  0
 28 70  1  0
 29 71  1  0
 31 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 40 76  1  0
 42 77  1  0
 43 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      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  20.020   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       8.002  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    5   14                                                       
CONECT    2    6   14                                                       
CONECT    3    8   14                                                       
CONECT    4    7   15                                                       
CONECT    5    1   16                                                       
CONECT    6    2   16                                                       
CONECT    7    4   17                                                       
CONECT    8    3   25                                                       
CONECT    9   15   18                                                       
CONECT   10   19   21                                                       
CONECT   11   20   22                                                       
CONECT   12   23   37                                                       
CONECT   13   24   50                                                       
CONECT   14    1    2    3                                                  
CONECT   15    4    9   21                                                  
CONECT   16    5    6   38                                                  
CONECT   17    7   18   39                                                  
CONECT   18    9   17   40                                                  
CONECT   19   10   26   41                                                  
CONECT   20   11   27   42                                                  
CONECT   21   10   15   51                                                  
CONECT   22   11   26   51                                                  
CONECT   23   12   28   52                                                  
CONECT   24   13   29   53                                                  
CONECT   25    8   43   50                                                  
CONECT   26   19   22   30                                                  
CONECT   27   20   30   34                                                  
CONECT   28   23   32   44                                                  
CONECT   29   24   31   45                                                  
CONECT   30   26   27   46                                                  
CONECT   31   29   33   47                                                  
CONECT   32   28   35   48                                                  
CONECT   33   31   36   49                                                  
CONECT   34   27   35   52                                                  
CONECT   35   32   34   54                                                  
CONECT   36   33   53   54                                                  
CONECT   37   12                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   25                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   13   25                                                       
CONECT   51   21   22                                                       
CONECT   52   23   34                                                       
CONECT   53   24   36                                                       
CONECT   54   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0032910
HETATM    1  O1  UNL     1       5.734   2.000  -1.860  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.089   1.118  -1.042  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.513   0.746  -1.025  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.956  -0.179  -0.197  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.351  -0.585  -0.142  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.652  -1.584   0.791  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.939  -2.027   0.895  1.00  0.00           C  
HETATM    8  C7  UNL     1      11.962  -1.510   0.101  1.00  0.00           C  
HETATM    9  O2  UNL     1      13.278  -1.962   0.208  1.00  0.00           O  
HETATM   10  C8  UNL     1      11.604  -0.530  -0.798  1.00  0.00           C  
HETATM   11  C9  UNL     1      10.311  -0.052  -0.937  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.199   0.495  -0.170  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.870   0.892  -0.246  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.959   0.194   0.713  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.691   0.697   0.477  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.796   0.007   1.621  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.279   0.569   1.189  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.436   1.579   0.330  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.294   1.324  -0.809  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.591   0.631  -0.662  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.263   0.320  -1.874  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.593   0.609  -3.060  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.497  -0.233  -1.899  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.180  -0.529  -0.725  1.00  0.00           C  
HETATM   25  O7  UNL     1      -6.379  -1.060  -0.768  1.00  0.00           O  
HETATM   26  C19 UNL     1      -7.071  -1.357   0.297  1.00  0.00           C  
HETATM   27  C20 UNL     1      -8.402  -1.942   0.182  1.00  0.00           C  
HETATM   28  C21 UNL     1      -8.926  -2.261  -1.075  1.00  0.00           C  
HETATM   29  C22 UNL     1     -10.197  -2.780  -1.182  1.00  0.00           C  
HETATM   30  C23 UNL     1     -10.974  -2.998  -0.070  1.00  0.00           C  
HETATM   31  O8  UNL     1     -12.265  -3.530  -0.238  1.00  0.00           O  
HETATM   32  C24 UNL     1     -10.488  -2.698   1.173  1.00  0.00           C  
HETATM   33  O9  UNL     1     -11.239  -2.906   2.316  1.00  0.00           O  
HETATM   34  C25 UNL     1      -9.196  -2.170   1.273  1.00  0.00           C  
HETATM   35  C26 UNL     1      -6.543  -1.115   1.528  1.00  0.00           C  
HETATM   36  C27 UNL     1      -5.256  -0.544   1.595  1.00  0.00           C  
HETATM   37  O10 UNL     1      -4.790  -0.332   2.724  1.00  0.00           O  
HETATM   38  C28 UNL     1      -4.550  -0.239   0.467  1.00  0.00           C  
HETATM   39  C29 UNL     1      -3.272   0.332   0.487  1.00  0.00           C  
HETATM   40  O11 UNL     1      -2.679   0.593   1.698  1.00  0.00           O  
HETATM   41  O12 UNL     1      -1.636   2.495  -1.524  1.00  0.00           O  
HETATM   42  C30 UNL     1      -0.589   3.375  -1.489  1.00  0.00           C  
HETATM   43  C31 UNL     1      -0.927   4.566  -2.426  1.00  0.00           C  
HETATM   44  O13 UNL     1      -1.132   4.081  -3.707  1.00  0.00           O  
HETATM   45  C32 UNL     1      -0.610   4.026  -0.089  1.00  0.00           C  
HETATM   46  O14 UNL     1      -1.793   4.756  -0.034  1.00  0.00           O  
HETATM   47  C33 UNL     1      -0.687   2.949   0.984  1.00  0.00           C  
HETATM   48  O15 UNL     1       0.343   3.212   1.883  1.00  0.00           O  
HETATM   49  C34 UNL     1       0.505  -1.433   0.685  1.00  0.00           C  
HETATM   50  O16 UNL     1       0.356  -2.309   1.730  1.00  0.00           O  
HETATM   51  C35 UNL     1       1.683  -1.675  -0.113  1.00  0.00           C  
HETATM   52  O17 UNL     1       1.813  -3.024  -0.519  1.00  0.00           O  
HETATM   53  C36 UNL     1       2.968  -1.312   0.571  1.00  0.00           C  
HETATM   54  O18 UNL     1       3.193  -1.942   1.757  1.00  0.00           O  
HETATM   55  H1  UNL     1       8.189   1.230  -1.688  1.00  0.00           H  
HETATM   56  H2  UNL     1       7.198  -0.627   0.450  1.00  0.00           H  
HETATM   57  H3  UNL     1       8.889  -2.000   1.414  1.00  0.00           H  
HETATM   58  H4  UNL     1      11.213  -2.794   1.600  1.00  0.00           H  
HETATM   59  H5  UNL     1      13.518  -2.748  -0.392  1.00  0.00           H  
HETATM   60  H6  UNL     1      12.413  -0.127  -1.419  1.00  0.00           H  
HETATM   61  H7  UNL     1      10.093   0.704  -1.649  1.00  0.00           H  
HETATM   62  H8  UNL     1       3.497   0.885  -1.283  1.00  0.00           H  
HETATM   63  H9  UNL     1       3.840   1.985   0.050  1.00  0.00           H  
HETATM   64  H10 UNL     1       3.222   0.441   1.750  1.00  0.00           H  
HETATM   65  H11 UNL     1       1.619  -0.422   1.951  1.00  0.00           H  
HETATM   66  H12 UNL     1       0.629   1.808  -0.109  1.00  0.00           H  
HETATM   67  H13 UNL     1      -0.730   0.724  -1.605  1.00  0.00           H  
HETATM   68  H14 UNL     1      -3.065   0.395  -3.928  1.00  0.00           H  
HETATM   69  H15 UNL     1      -5.007  -0.467  -2.830  1.00  0.00           H  
HETATM   70  H16 UNL     1      -8.298  -2.088  -1.959  1.00  0.00           H  
HETATM   71  H17 UNL     1     -10.603  -3.025  -2.169  1.00  0.00           H  
HETATM   72  H18 UNL     1     -12.810  -3.672   0.598  1.00  0.00           H  
HETATM   73  H19 UNL     1     -10.833  -2.669   3.216  1.00  0.00           H  
HETATM   74  H20 UNL     1      -8.850  -1.946   2.272  1.00  0.00           H  
HETATM   75  H21 UNL     1      -7.011  -1.310   2.461  1.00  0.00           H  
HETATM   76  H22 UNL     1      -2.959   0.594   2.601  1.00  0.00           H  
HETATM   77  H23 UNL     1       0.382   2.955  -1.750  1.00  0.00           H  
HETATM   78  H24 UNL     1      -0.162   5.337  -2.366  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.898   4.992  -2.050  1.00  0.00           H  
HETATM   80  H26 UNL     1      -2.062   3.713  -3.706  1.00  0.00           H  
HETATM   81  H27 UNL     1       0.252   4.700   0.039  1.00  0.00           H  
HETATM   82  H28 UNL     1      -2.083   4.790   0.931  1.00  0.00           H  
HETATM   83  H29 UNL     1      -1.626   2.934   1.523  1.00  0.00           H  
HETATM   84  H30 UNL     1       0.970   3.886   1.537  1.00  0.00           H  
HETATM   85  H31 UNL     1      -0.391  -1.238   0.177  1.00  0.00           H  
HETATM   86  H32 UNL     1       0.335  -3.252   1.480  1.00  0.00           H  
HETATM   87  H33 UNL     1       1.667  -1.118  -1.098  1.00  0.00           H  
HETATM   88  H34 UNL     1       2.768  -3.146  -0.738  1.00  0.00           H  
HETATM   89  H35 UNL     1       3.792  -1.522  -0.176  1.00  0.00           H  
HETATM   90  H36 UNL     1       3.873  -2.650   1.687  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   55
CONECT    4    5   56
CONECT    5    6    6   11
CONECT    6    7   57
CONECT    7    8    8   58
CONECT    8    9   10
CONECT    9   59
CONECT   10   11   11   60
CONECT   11   61
CONECT   12   13
CONECT   13   14   62   63
CONECT   14   15   53   64
CONECT   15   16
CONECT   16   17   49   65
CONECT   17   18
CONECT   18   19   47   66
CONECT   19   20   41   67
CONECT   20   21   21   39
CONECT   21   22   23
CONECT   22   68
CONECT   23   24   24   69
CONECT   24   25   38
CONECT   25   26
CONECT   26   27   35   35
CONECT   27   28   28   34
CONECT   28   29   70
CONECT   29   30   30   71
CONECT   30   31   32
CONECT   31   72
CONECT   32   33   34   34
CONECT   33   73
CONECT   34   74
CONECT   35   36   75
CONECT   36   37   37   38
CONECT   38   39   39
CONECT   39   40
CONECT   40   76
CONECT   41   42
CONECT   42   43   45   77
CONECT   43   44   78   79
CONECT   44   80
CONECT   45   46   47   81
CONECT   46   82
CONECT   47   48   83
CONECT   48   84
CONECT   49   50   51   85
CONECT   50   86
CONECT   51   52   53   87
CONECT   52   88
CONECT   53   54   89
CONECT   54   90
END

HMDB0032910
     RDKit          3D
Isoorientin 2''-[p-coumaroyl-(->6)-glucoside]
 90 95  0  0  0  0  0  0  0  0999 V2000
    5.7344    2.0003   -1.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    1.1178   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    0.7458   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -0.1793   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3506   -0.5848   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525   -1.5844    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9388   -2.0269    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -1.5105    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785   -1.9619    0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6039   -0.5297   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3106   -0.0522   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    0.4947   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.8919   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589    0.1937    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.6968    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    0.0075    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    0.5687    1.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    1.5789    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    1.3235   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    0.6311   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    0.3199   -1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2224    0.4406    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -0.4217    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    1.8084   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0646    0.3950   -3.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074   -0.4673   -2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2980   -2.0879   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1621    5.3373   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6258    2.9344    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701    3.8859    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6671   -1.1182   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -3.1457   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -1.5221   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -2.6497    1.6867 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-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

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-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

220948-74-3

SMILES

OCC1OC(C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C36H36O18/c37-12-23-28(44)32(48)35(54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-3-14-1-5-16(38)6-2-14)34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2/b8-3+

InChI Key

MWRFISCXYNYBKS-FPYGCLRLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032910)
Cytoplasm (HMDB: HMDB0032910)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032910)

Source

Exogenous

Exogenous (HMDB: HMDB0032910)

Food

Food (HMDB: HMDB0032910)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0032910)
Poaceae (HMDB: HMDB0032910)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032910)

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	0.62 g/L	ALOGPS
logP	1.58	ALOGPS
logP	0.61	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	302.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	181.98 m³·mol⁻¹	ChemAxon
Polarizability	73.86 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]+	251.858	30932474
DeepCCS	[M-H]-	250.034	30932474
DeepCCS	[M-2H]-	283.519	30932474
DeepCCS	[M+Na]+	257.464	30932474
AllCCS	[M+H]+	258.3	32859911
AllCCS	[M+H-H2O]+	257.9	32859911
AllCCS	[M+NH4]+	258.6	32859911
AllCCS	[M+Na]+	258.7	32859911
AllCCS	[M-H]-	258.5	32859911
AllCCS	[M+Na-2H]-	262.8	32859911
AllCCS	[M+HCOO]-	267.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoorientin 2''-[p-coumaroyl-(->6)-glucoside]	OCC1OC(C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O	8652.9	Standard polar	33892256
Isoorientin 2''-[p-coumaroyl-(->6)-glucoside]	OCC1OC(C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O	5834.0	Standard non polar	33892256
Isoorientin 2''-[p-coumaroyl-(->6)-glucoside]	OCC1OC(C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O	7405.3	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 - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] GC-MS (TBDMS_1_11) - 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 - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 10V, Positive-QTOF	splash10-0002-0400920600-31fb19cd91ed192642e8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 20V, Positive-QTOF	splash10-000t-0300900000-4f1dbda82167a5fec5f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 40V, Positive-QTOF	splash10-01ot-0539500000-3eb6aed69e257869ee70	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 10V, Negative-QTOF	splash10-06r2-0911300400-ca5bea8e62277b1631fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 20V, Negative-QTOF	splash10-01ot-1902300100-ffc3d9efa6aa1d33f6e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 40V, Negative-QTOF	splash10-03dj-1903300000-621dfad435f18ccfda61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 10V, Positive-QTOF	splash10-0a4i-0000000900-c624168e74de0eb8cc2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 20V, Positive-QTOF	splash10-0a4i-0000000900-c624168e74de0eb8cc2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 40V, Positive-QTOF	splash10-05g0-0300009600-4ed4eb2ff88b6aa7b2bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 10V, Negative-QTOF	splash10-0a4i-0000000900-723cbc2743754b2c8216	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 20V, Negative-QTOF	splash10-0a4i-0000000900-39e9e180522dcd616eaf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] 40V, Negative-QTOF	splash10-004i-0920025400-acc72e561b4468637ee5	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

FDB010893

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

131751349

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 Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] (HMDB0032910)

MOL for HMDB0032910 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

3D MOL for HMDB0032910 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

3D SDF for HMDB0032910 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

3D-SDF for HMDB0032910 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

PDB for HMDB0032910 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

3D PDB for HMDB0032910 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

SMILES for HMDB0032910 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

INCHI for HMDB0032910 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

Structure for HMDB0032910 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

3D Structure for HMDB0032910 (Isoorientin 2''-[p-coumaroyl-(->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra