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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:19:22 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038041

Secondary Accession Numbers

HMDB38041

Metabolite Identification

Common Name

Isovitexin 2''-(6'''-p-coumaroylglucoside)

Description

Isovitexin 2''-(6'''-p-coumaroylglucoside) 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. Isovitexin 2''-(6'''-p-coumaroylglucoside) has been detected, but not quantified in, cucumbers (Cucumis sativus) and fruits. This could make isovitexin 2''-(6'''-p-coumaroylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isovitexin 2''-(6'''-p-coumaroylglucoside).

Structure

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

  Mrv0541 05061310112D          

 53 58  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
   -1.4289    0.0000    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
   -2.1434   -0.4125    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
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    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 52 24  1  0  0  0  0
 52 36  1  0  0  0  0
 53 35  1  0  0  0  0
 53 36  1  0  0  0  0
M  END

HMDB0038041
     RDKit          3D
Isovitexin 2''-(6'''-p-coumaroylglucoside)
 89 94  0  0  0  0  0  0  0  0999 V2000
    6.0283    0.9669    1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -0.2680    1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061310112D          

 53 58  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
   -1.4289    0.0000    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
   -2.1434   -0.4125    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
   -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
    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
    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
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 11  2  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 10  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 13  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  2  0  0  0  0
 41 20  1  0  0  0  0
 42 25  2  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 14  1  0  0  0  0
 49 25  1  0  0  0  0
 50 21  1  0  0  0  0
 50 22  1  0  0  0  0
 51 23  1  0  0  0  0
 51 34  1  0  0  0  0
 52 24  1  0  0  0  0
 52 36  1  0  0  0  0
 53 35  1  0  0  0  0
 53 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038041

> <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=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2/b10-3+

> <INCHI_KEY>
RECLDAGWBWVMCW-XCVCLJGOSA-N

> <FORMULA>
C36H36O17

> <MOLECULAR_WEIGHT>
740.6608

> <EXACT_MASS>
740.195249726

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
72.94956227465475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-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>
1.47

> <JCHEM_LOGP>
0.9088579793333322

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.450468308071537

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196323794253947

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490925210988543

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
179.99410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-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

$$$$

HMDB0038041
     RDKit          3D
Isovitexin 2''-(6'''-p-coumaroylglucoside)
 89 94  0  0  0  0  0  0  0  0999 V2000
    6.0283    0.9669    1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -0.2680    1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825   -0.8635    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5229   -0.0807    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -0.5266    1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395    0.4393    1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2338    0.0081    1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5814   -1.3360    1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9371   -1.6520    1.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5740   -2.2700    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2477   -1.8533    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   -1.0428    1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -0.8502    1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.5112    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -0.3243    0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.6219   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.6857    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    0.2830   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -0.8970   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -0.6055   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -0.1029    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    0.1493    1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    0.1139    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643   -0.1460    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9509    0.0885    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0798   -0.1429    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3665    0.1409    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5876   -0.1071    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7523    0.2328    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7277    0.8165    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9487    1.1237    3.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5056    1.0624    3.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3364    0.7320    2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0315   -0.6415   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8015   -0.9049   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7126   -1.3545   -2.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6741   -0.6372   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -0.8815   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390   -1.3836   -2.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -1.3373   -2.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -0.5826   -3.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -1.0169   -4.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -2.3429   -4.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    0.9134   -3.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    1.5266   -4.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    1.3921   -1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    2.5429   -1.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    1.9269    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    1.9630    1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    1.8408   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335    2.7100    0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.4172   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -0.0301   -1.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6237   -1.9310    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646    0.9992    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6719    1.5042    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0051    0.7860    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5130   -1.7535    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8340   -3.3259    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982   -2.6435    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417   -0.0633    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -1.7898    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -1.5339   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    0.2878   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -0.0178   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -1.7160   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    0.5141    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.5021    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6380   -0.5611   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7158    0.0268    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9278    1.5610    4.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4687    1.5145    4.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3841    0.9413    2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9212   -0.8612   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517   -1.7226   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -0.8607   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -1.0070   -3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -0.4150   -5.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -2.3114   -5.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    1.2409   -3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788    2.5056   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    1.5582   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    3.1252   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    2.8179   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    2.9094    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    2.2227   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    2.6185   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    0.4200   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -0.9797   -1.8709 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  2  0
 26 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 19 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 16 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 11  5  1  0
 52 14  1  0
 46 18  1  0
 38 20  1  0
 37 24  1  0
 33 27  1  0
  3 54  1  0
  4 55  1  0
  6 56  1  0
  7 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 18 65  1  0
 19 66  1  0
 22 67  1  0
 23 68  1  0
 28 69  1  0
 29 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
 39 75  1  0
 41 76  1  0
 42 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
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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   0.000   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       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    6   15                                                       
CONECT    2    7   15                                                       
CONECT    3   10   15                                                       
CONECT    4    8   16                                                       
CONECT    5    9   16                                                       
CONECT    6    1   17                                                       
CONECT    7    2   17                                                       
CONECT    8    4   18                                                       
CONECT    9    5   18                                                       
CONECT   10    3   25                                                       
CONECT   11   19   21                                                       
CONECT   12   20   22                                                       
CONECT   13   23   37                                                       
CONECT   14   24   49                                                       
CONECT   15    1    2    3                                                  
CONECT   16    4    5   21                                                  
CONECT   17    6    7   38                                                  
CONECT   18    8    9   39                                                  
CONECT   19   11   26   40                                                  
CONECT   20   12   27   41                                                  
CONECT   21   11   16   50                                                  
CONECT   22   12   26   50                                                  
CONECT   23   13   28   51                                                  
CONECT   24   14   29   52                                                  
CONECT   25   10   42   49                                                  
CONECT   26   19   22   30                                                  
CONECT   27   20   30   34                                                  
CONECT   28   23   32   43                                                  
CONECT   29   24   31   44                                                  
CONECT   30   26   27   45                                                  
CONECT   31   29   33   46                                                  
CONECT   32   28   35   47                                                  
CONECT   33   31   36   48                                                  
CONECT   34   27   35   51                                                  
CONECT   35   32   34   53                                                  
CONECT   36   33   52   53                                                  
CONECT   37   13                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   25                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   14   25                                                       
CONECT   50   21   22                                                       
CONECT   51   23   34                                                       
CONECT   52   24   36                                                       
CONECT   53   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0038041
HETATM    1  O1  UNL     1       6.028   0.967   1.708  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.133  -0.268   1.741  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.483  -0.863   1.754  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.523  -0.081   1.749  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.924  -0.527   1.762  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.940   0.439   1.814  1.00  0.00           C  
HETATM    7  C6  UNL     1      12.234   0.008   1.827  1.00  0.00           C  
HETATM    8  C7  UNL     1      12.581  -1.336   1.791  1.00  0.00           C  
HETATM    9  O2  UNL     1      13.937  -1.652   1.810  1.00  0.00           O  
HETATM   10  C8  UNL     1      11.574  -2.270   1.740  1.00  0.00           C  
HETATM   11  C9  UNL     1      10.248  -1.853   1.725  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.037  -1.043   1.769  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.697  -0.850   1.750  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.003  -0.511   0.482  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.633  -0.324   0.743  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.073   0.622  -0.107  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.290   0.686   0.000  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.955   0.283  -1.119  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.880  -0.897  -0.973  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.245  -0.605  -0.504  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.373  -0.103   0.800  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.221   0.149   1.519  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.620   0.114   1.302  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.764  -0.146   0.571  1.00  0.00           C  
HETATM   25  O7  UNL     1      -6.951   0.089   1.107  1.00  0.00           O  
HETATM   26  C19 UNL     1      -8.080  -0.143   0.445  1.00  0.00           C  
HETATM   27  C20 UNL     1      -9.367   0.141   1.083  1.00  0.00           C  
HETATM   28  C21 UNL     1     -10.588  -0.107   0.520  1.00  0.00           C  
HETATM   29  C22 UNL     1     -11.752   0.233   1.221  1.00  0.00           C  
HETATM   30  C23 UNL     1     -11.728   0.817   2.472  1.00  0.00           C  
HETATM   31  O8  UNL     1     -12.949   1.124   3.094  1.00  0.00           O  
HETATM   32  C24 UNL     1     -10.506   1.062   3.030  1.00  0.00           C  
HETATM   33  C25 UNL     1      -9.336   0.732   2.353  1.00  0.00           C  
HETATM   34  C26 UNL     1      -8.032  -0.642  -0.829  1.00  0.00           C  
HETATM   35  C27 UNL     1      -6.802  -0.905  -1.439  1.00  0.00           C  
HETATM   36  O9  UNL     1      -6.713  -1.354  -2.591  1.00  0.00           O  
HETATM   37  C28 UNL     1      -5.674  -0.637  -0.691  1.00  0.00           C  
HETATM   38  C29 UNL     1      -4.365  -0.881  -1.256  1.00  0.00           C  
HETATM   39  O10 UNL     1      -4.439  -1.384  -2.488  1.00  0.00           O  
HETATM   40  O11 UNL     1      -1.993  -1.337  -2.306  1.00  0.00           O  
HETATM   41  C30 UNL     1      -1.680  -0.583  -3.351  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.432  -1.017  -4.076  1.00  0.00           C  
HETATM   43  O12 UNL     1      -0.637  -2.343  -4.581  1.00  0.00           O  
HETATM   44  C32 UNL     1      -1.827   0.913  -3.298  1.00  0.00           C  
HETATM   45  O13 UNL     1      -0.848   1.527  -4.052  1.00  0.00           O  
HETATM   46  C33 UNL     1      -1.677   1.392  -1.857  1.00  0.00           C  
HETATM   47  O14 UNL     1      -0.927   2.543  -1.738  1.00  0.00           O  
HETATM   48  C34 UNL     1       1.753   1.927   0.234  1.00  0.00           C  
HETATM   49  O15 UNL     1       1.857   1.963   1.640  1.00  0.00           O  
HETATM   50  C35 UNL     1       3.138   1.841  -0.362  1.00  0.00           C  
HETATM   51  O16 UNL     1       4.033   2.710   0.252  1.00  0.00           O  
HETATM   52  C36 UNL     1       3.625   0.417  -0.457  1.00  0.00           C  
HETATM   53  O17 UNL     1       3.451  -0.030  -1.826  1.00  0.00           O  
HETATM   54  H1  UNL     1       7.624  -1.931   1.766  1.00  0.00           H  
HETATM   55  H2  UNL     1       8.365   0.999   1.734  1.00  0.00           H  
HETATM   56  H3  UNL     1      10.672   1.504   1.843  1.00  0.00           H  
HETATM   57  H4  UNL     1      13.005   0.786   1.877  1.00  0.00           H  
HETATM   58  H5  UNL     1      14.513  -1.753   1.008  1.00  0.00           H  
HETATM   59  H6  UNL     1      11.834  -3.326   1.707  1.00  0.00           H  
HETATM   60  H7  UNL     1       9.498  -2.643   1.682  1.00  0.00           H  
HETATM   61  H8  UNL     1       3.442  -0.063   2.547  1.00  0.00           H  
HETATM   62  H9  UNL     1       3.238  -1.790   2.219  1.00  0.00           H  
HETATM   63  H10 UNL     1       2.965  -1.534  -0.085  1.00  0.00           H  
HETATM   64  H11 UNL     1       1.301   0.288  -1.128  1.00  0.00           H  
HETATM   65  H12 UNL     1      -0.157  -0.018  -1.824  1.00  0.00           H  
HETATM   66  H13 UNL     1      -1.467  -1.716  -0.396  1.00  0.00           H  
HETATM   67  H14 UNL     1      -2.247   0.514   2.460  1.00  0.00           H  
HETATM   68  H15 UNL     1      -4.752   0.502   2.300  1.00  0.00           H  
HETATM   69  H16 UNL     1     -10.638  -0.561  -0.447  1.00  0.00           H  
HETATM   70  H17 UNL     1     -12.716   0.027   0.763  1.00  0.00           H  
HETATM   71  H18 UNL     1     -12.928   1.561   4.021  1.00  0.00           H  
HETATM   72  H19 UNL     1     -10.469   1.515   4.008  1.00  0.00           H  
HETATM   73  H20 UNL     1      -8.384   0.941   2.816  1.00  0.00           H  
HETATM   74  H21 UNL     1      -8.921  -0.861  -1.432  1.00  0.00           H  
HETATM   75  H22 UNL     1      -4.152  -1.723  -3.250  1.00  0.00           H  
HETATM   76  H23 UNL     1      -2.462  -0.861  -4.200  1.00  0.00           H  
HETATM   77  H24 UNL     1       0.511  -1.007  -3.573  1.00  0.00           H  
HETATM   78  H25 UNL     1      -0.379  -0.415  -5.044  1.00  0.00           H  
HETATM   79  H26 UNL     1      -1.522  -2.311  -5.053  1.00  0.00           H  
HETATM   80  H27 UNL     1      -2.807   1.241  -3.655  1.00  0.00           H  
HETATM   81  H28 UNL     1      -0.979   2.506  -4.108  1.00  0.00           H  
HETATM   82  H29 UNL     1      -2.646   1.558  -1.368  1.00  0.00           H  
HETATM   83  H30 UNL     1      -1.265   3.125  -0.996  1.00  0.00           H  
HETATM   84  H31 UNL     1       1.199   2.818  -0.061  1.00  0.00           H  
HETATM   85  H32 UNL     1       2.072   2.909   1.884  1.00  0.00           H  
HETATM   86  H33 UNL     1       3.046   2.223  -1.424  1.00  0.00           H  
HETATM   87  H34 UNL     1       4.900   2.618  -0.257  1.00  0.00           H  
HETATM   88  H35 UNL     1       4.720   0.420  -0.371  1.00  0.00           H  
HETATM   89  H36 UNL     1       3.729  -0.980  -1.871  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   54
CONECT    4    5   55
CONECT    5    6    6   11
CONECT    6    7   56
CONECT    7    8    8   57
CONECT    8    9   10
CONECT    9   58
CONECT   10   11   11   59
CONECT   11   60
CONECT   12   13
CONECT   13   14   61   62
CONECT   14   15   52   63
CONECT   15   16
CONECT   16   17   48   64
CONECT   17   18
CONECT   18   19   46   65
CONECT   19   20   40   66
CONECT   20   21   21   38
CONECT   21   22   23
CONECT   22   67
CONECT   23   24   24   68
CONECT   24   25   37
CONECT   25   26
CONECT   26   27   34   34
CONECT   27   28   28   33
CONECT   28   29   69
CONECT   29   30   30   70
CONECT   30   31   32
CONECT   31   71
CONECT   32   33   33   72
CONECT   33   73
CONECT   34   35   74
CONECT   35   36   36   37
CONECT   37   38   38
CONECT   38   39
CONECT   39   75
CONECT   40   41
CONECT   41   42   44   76
CONECT   42   43   77   78
CONECT   43   79
CONECT   44   45   46   80
CONECT   45   81
CONECT   46   47   82
CONECT   47   83
CONECT   48   49   50   84
CONECT   49   85
CONECT   50   51   52   86
CONECT   51   87
CONECT   52   53   88
CONECT   53   89
END

HMDB0038041
     RDKit          3D
Isovitexin 2''-(6'''-p-coumaroylglucoside)
 89 94  0  0  0  0  0  0  0  0999 V2000
    6.0283    0.9669    1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -0.2680    1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825   -0.8635    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5229   -0.0807    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -0.5266    1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395    0.4393    1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2338    0.0081    1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5814   -1.3360    1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9371   -1.6520    1.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5740   -2.2700    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2477   -1.8533    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   -1.0428    1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -0.8502    1.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -0.5112    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -0.3243    0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.6219   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.6857    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    0.2830   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -0.8970   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -0.6055   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -0.1029    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    0.1493    1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    0.1139    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643   -0.1460    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9509    0.0885    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0798   -0.1429    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3665    0.1409    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5876   -0.1071    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7523    0.2328    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7277    0.8165    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6801   -0.5826   -3.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -1.0169   -4.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -2.3429   -4.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    0.9134   -3.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    1.5266   -4.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    1.3921   -1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8574    1.9630    1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    1.8408   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335    2.7100    0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.4172   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -0.0301   -1.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6237   -1.9310    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646    0.9992    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6719    1.5042    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0051    0.7860    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5130   -1.7535    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8340   -3.3259    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982   -2.6435    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417   -0.0633    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -1.7898    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -1.5339   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    0.2878   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -0.0178   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -1.7160   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    0.5141    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.5021    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6380   -0.5611   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7158    0.0268    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9278    1.5610    4.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4687    1.5145    4.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3841    0.9413    2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9212   -0.8612   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517   -1.7226   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -0.8607   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -1.0070   -3.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -0.4150   -5.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -2.3114   -5.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    1.2409   -3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788    2.5056   -4.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    1.5582   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    3.1252   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    2.8179   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    2.9094    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    2.2227   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    2.6185   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    0.4200   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -0.9797   -1.8709 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-[5,7-dihydroxy-2-(4-hydroxyphenyl)-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

C₃₆H₃₆O₁₇

Average Molecular Weight

740.6608

Monoisotopic Molecular Weight

740.195249726

IUPAC Name

[6-({2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-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-[5,7-dihydroxy-2-(4-hydroxyphenyl)-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

Not Available

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=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2/b10-3+

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038041)
Cytoplasm (HMDB: HMDB0038041)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038041)

Source

Exogenous

Exogenous (HMDB: HMDB0038041)

Food

Food (HMDB: HMDB0038041)

Gourd

Cucumber (FooDB: FOOD00065)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038041)
Cucurbitaceae (HMDB: HMDB0038041)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038041)

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	0.66 g/L	ALOGPS
logP	1.47	ALOGPS
logP	0.91	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.99 m³·mol⁻¹	ChemAxon
Polarizability	72.95 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]+	249.035	30932474
DeepCCS	[M-H]-	247.21	30932474
DeepCCS	[M-2H]-	280.532	30932474
DeepCCS	[M+Na]+	254.641	30932474
AllCCS	[M+H]+	257.1	32859911
AllCCS	[M+H-H2O]+	256.6	32859911
AllCCS	[M+NH4]+	257.6	32859911
AllCCS	[M+Na]+	257.7	32859911
AllCCS	[M-H]-	255.4	32859911
AllCCS	[M+Na-2H]-	259.6	32859911
AllCCS	[M+HCOO]-	264.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isovitexin 2''-(6'''-p-coumaroylglucoside)	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=C(O)C=C2)C=C1O	8430.4	Standard polar	33892256
Isovitexin 2''-(6'''-p-coumaroylglucoside)	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=C(O)C=C2)C=C1O	5692.5	Standard non polar	33892256
Isovitexin 2''-(6'''-p-coumaroylglucoside)	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=C(O)C=C2)C=C1O	7286.5	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 - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) GC-MS (TMS_2_15) - 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 - Isovitexin 2''-(6'''-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-00si-0300920500-6e2c6f48e6b58774bb3b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-00lr-0300900000-6bb2c08171bd663d8b33	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-0002-0796700100-bab597631483431c0712	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) 10V, Negative-QTOF	splash10-03ds-0911310400-d7f14a3703a62c8ce997	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) 20V, Negative-QTOF	splash10-03dj-1902300100-fd45e3e6fc4f263e092d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) 40V, Negative-QTOF	splash10-03di-1903200000-6ffccd5c4c9c14525f47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) 10V, Negative-QTOF	splash10-000i-0000000900-afc209c7d0c0b9cef20d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) 20V, Negative-QTOF	splash10-000i-0000000900-157c3052525340b44f2d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) 40V, Negative-QTOF	splash10-0abi-0900025200-cc582d75deeee2ab53fe	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-0006-0000000900-750f2b00bcb4b59c3e7b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-0006-0000000900-750f2b00bcb4b59c3e7b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 2''-(6'''-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-00xu-0300009500-7b16d0aa0c70f647e371	2021-09-25	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

FDB017251

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

131752280

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 Isovitexin 2''-(6'''-p-coumaroylglucoside) (HMDB0038041)

MOL for HMDB0038041 (Isovitexin 2''-(6'''-p-coumaroylglucoside))

3D MOL for HMDB0038041 (Isovitexin 2''-(6'''-p-coumaroylglucoside))

3D SDF for HMDB0038041 (Isovitexin 2''-(6'''-p-coumaroylglucoside))

3D-SDF for HMDB0038041 (Isovitexin 2''-(6'''-p-coumaroylglucoside))

PDB for HMDB0038041 (Isovitexin 2''-(6'''-p-coumaroylglucoside))

3D PDB for HMDB0038041 (Isovitexin 2''-(6'''-p-coumaroylglucoside))

SMILES for HMDB0038041 (Isovitexin 2''-(6'''-p-coumaroylglucoside))

INCHI for HMDB0038041 (Isovitexin 2''-(6'''-p-coumaroylglucoside))

Structure for HMDB0038041 (Isovitexin 2''-(6'''-p-coumaroylglucoside))

3D Structure for HMDB0038041 (Isovitexin 2''-(6'''-p-coumaroylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra