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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 04:07:00 UTC

Update Date

2021-09-23 04:07:00 UTC

HMDB ID

HMDB0301975

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isovitexin 7-(6'''-(E)-p-coumaroylglucoside)

Description

Isovitexin 7-(6'''-(e)-p-coumaroylglucoside) is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isovitexin 7-(6'''-(e)-p-coumaroylglucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isovitexin 7-(6'''-(e)-p-coumaroylglucoside) can be found in barley, which makes isovitexin 7-(6'''-(e)-p-coumaroylglucoside) a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 10251204452D          

 53 58  0  0  1  0            999 V2000
   -0.9252   -0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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 46 53  1  0  0  0  0
M  END

HMDB0301975
     RDKit          3D
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside)
 89 94  0  0  0  0  0  0  0  0999 V2000
    5.1276   -1.4159    0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 10251204452D          

 53 58  0  0  1  0            999 V2000
   -0.9252   -0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -0.5565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2423   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -1.3724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4848   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694    1.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -0.5565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3386   -1.7821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9252   -1.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -1.3724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7554   -0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -2.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    1.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -1.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -1.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -0.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    2.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    2.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    1.8074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6715    2.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    1.8074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0813    3.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3068    2.5141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3068    1.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    3.2208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6715    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227    2.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    3.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    4.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    4.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7941    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067    4.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7941    3.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    3.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    4.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0317    4.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
  9 14  1  0  0  0  0
 12 16  1  0  0  0  0
 20 24  2  0  0  0  0
 29 30  1  0  0  0  0
 32 10  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 36 40  1  1  0  0  0
 38 41  1  6  0  0  0
 39 42  1  0  0  0  0
 36 38  1  0  0  0  0
 51 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 46 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301975

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O17/c37-13-23-28(42)31(45)33(47)35(51-23)27-22(12-21-26(30(27)44)19(40)11-20(50-21)16-4-8-18(39)9-5-16)52-36-34(48)32(46)29(43)24(53-36)14-49-25(41)10-3-15-1-6-17(38)7-2-15/h1-12,23-24,28-29,31-39,42-48H,13-14H2/b10-3+/t23-,24-,28-,29-,31+,32+,33-,34-,35+,36-/m1/s1

> <INCHI_KEY>
NUFCZKSATPHTRO-RPWCKPLOSA-N

> <FORMULA>
C36H36O17

> <MOLECULAR_WEIGHT>
740.6608

> <EXACT_MASS>
740.195249726

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
72.79751274435048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.4116255316666653

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.729903249685925

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.974733894401921

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491102918134217

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
179.7252

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301975
     RDKit          3D
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside)
 89 94  0  0  0  0  0  0  0  0999 V2000
    5.1276   -1.4159    0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -0.1530    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    0.6163    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811   -0.0055    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    0.7382    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7910    2.0926    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0015    2.7607    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666    2.0634    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4228    2.6847    0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1208    0.6686    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9176    0.0069    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    0.4801    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.1652    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -0.9859   -0.9139 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2063   -1.5591   -0.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.9360   -1.4839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0079   -1.0363   -0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -0.5103   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    0.8239   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    1.3880    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    2.6891    0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    3.2842    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414    4.7317    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311    5.4991    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074    6.8735    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    7.5737    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    8.9551    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    6.8227   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    5.4529    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904    2.5157    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009    1.1273    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3819    0.4434    2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    0.5506    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638   -0.8498    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454   -1.5363    1.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -1.3896    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -2.8460    0.2168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6900   -3.1863   -0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -4.4775   -1.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4783   -4.8165   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875   -6.2144   -0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931   -5.5105   -0.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1601   -5.9110   -1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -5.1229    0.8637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5447   -6.0549    1.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -3.7707    1.3171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3421   -3.4431    2.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    0.4649   -1.9494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6341    0.8244   -2.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    0.4522   -2.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1007    1.7434   -3.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -0.3082   -2.2004 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3692   -1.2772   -3.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    1.6822    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123   -1.0964    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8942    2.7154    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0183    3.8633    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4204    3.6807    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0849    0.1479    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913   -1.0973    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -0.8330    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    0.6092    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717   -1.8392   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -1.4219   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    1.5624   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144    4.9527    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    7.4435    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    9.4069   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    7.3468   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    4.8539   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5628    2.9683    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -2.3827    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -2.9994   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -4.6943   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201   -4.4401    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -4.3851   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864   -6.5628    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -6.4336   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -6.6655   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -4.8397    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -6.6797    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -3.9859    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -3.5311    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    1.2128   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    0.3233   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.0683   -3.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    2.1308   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.3839   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -2.1727   -2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 22 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 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
 36 18  1  0
 46 37  1  0
 33 20  2  0
 29 23  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  1
 16 64  1  6
 19 65  1  0
 24 66  1  0
 25 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 35 72  1  0
 37 73  1  6
 39 74  1  6
 40 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  1
 43 79  1  0
 44 80  1  6
 45 81  1  0
 46 82  1  1
 47 83  1  0
 48 84  1  1
 49 85  1  0
 50 86  1  6
 51 87  1  0
 52 88  1  1
 53 89  1  0
M  END

HEADER    PROTEIN                                 25-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-OCT-12         0                                  
HETATM    1  C   UNK     0      -1.727  -0.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.046  -1.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.452  -1.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.778   1.306   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.365  -0.274   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.046  -2.562   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.905  -0.255   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.452  -2.568   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.452   2.097   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.116   2.039   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.685  -1.039   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.365  -3.327   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.727  -3.327   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.905   1.306   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.262  -1.045   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.685  -2.562   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.010  -0.274   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.359  -4.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.269   2.090   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.626  -0.268   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.256  -2.594   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.010  -3.327   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.329  -1.039   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.632   1.313   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.964   2.084   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.964   3.626   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.296   1.319   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.303   4.404   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.628   2.077   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.628   3.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.973   4.384   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.885   3.374   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.120   4.693   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.408   3.374   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.885   6.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.173   4.693   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.173   2.055   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.408   6.012   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.120   7.338   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.696   4.687   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.173   7.338   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.885   8.657   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.505   8.657   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.275   9.991   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.816   9.991   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.586   8.657   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.816   7.323   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.275   7.323   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.965   8.657   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.195   9.991   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.655   9.991   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.885  11.324   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -13.126   8.657   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11                                                       
CONECT    6    2   12   13                                                  
CONECT    7    3   14   15                                                  
CONECT    8    3                                                            
CONECT    9    4   14                                                       
CONECT   10    4   32                                                       
CONECT   11    5   16   17                                                  
CONECT   12    6   18   16                                                  
CONECT   13    6                                                            
CONECT   14    7   19    9                                                  
CONECT   15    7   20   21                                                  
CONECT   16   11   22   12                                                  
CONECT   17   11   23                                                       
CONECT   18   12                                                            
CONECT   19   14   24                                                       
CONECT   20   15   24                                                       
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   19   25   20                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   30                                                       
CONECT   30   28   31   29                                                  
CONECT   31   30                                                            
CONECT   32   10   33   34                                                  
CONECT   33   32   35                                                       
CONECT   34   32   36   37                                                  
CONECT   35   33   38   39                                                  
CONECT   36   34   40   38                                                  
CONECT   37   34                                                            
CONECT   38   35   41   36                                                  
CONECT   39   35   42                                                       
CONECT   40   36                                                            
CONECT   41   38                                                            
CONECT   42   39   51                                                       
CONECT   43   44   48   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   43   50                                                       
CONECT   50   49   51                                                       
CONECT   51   42   50   52                                                  
CONECT   52   51                                                            
CONECT   53   46                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0301975
HETATM    1  O1  UNL     1       5.128  -1.416   0.462  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.084  -0.153   0.449  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.324   0.616   0.507  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.481  -0.005   0.586  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.720   0.738   0.646  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.791   2.093   0.649  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.001   2.761   0.683  1.00  0.00           C  
HETATM    8  C7  UNL     1      11.167   2.063   0.713  1.00  0.00           C  
HETATM    9  O2  UNL     1      12.423   2.685   0.746  1.00  0.00           O  
HETATM   10  C8  UNL     1      11.121   0.669   0.712  1.00  0.00           C  
HETATM   11  C9  UNL     1       9.918   0.007   0.679  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.887   0.480   0.380  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.630  -0.165   0.315  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.412  -0.986  -0.914  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.206  -1.559  -0.960  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.123  -0.936  -1.484  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.008  -1.036  -0.749  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.089  -0.510  -0.217  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.343   0.824  -0.216  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.487   1.388   0.356  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.674   2.689   0.324  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.741   3.284   0.852  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.841   4.732   0.754  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.831   5.499   1.295  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.907   6.873   1.201  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.902   7.574   0.500  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.971   8.955   0.399  1.00  0.00           O  
HETATM   28  C21 UNL     1      -3.894   6.823  -0.053  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.854   5.453   0.062  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.690   2.516   1.456  1.00  0.00           C  
HETATM   31  C24 UNL     1      -5.501   1.127   1.497  1.00  0.00           C  
HETATM   32  O8  UNL     1      -6.382   0.443   2.055  1.00  0.00           O  
HETATM   33  C25 UNL     1      -4.383   0.551   0.939  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.164  -0.850   0.963  1.00  0.00           C  
HETATM   35  O9  UNL     1      -5.145  -1.536   1.572  1.00  0.00           O  
HETATM   36  C27 UNL     1      -3.052  -1.390   0.404  1.00  0.00           C  
HETATM   37  C28 UNL     1      -2.837  -2.846   0.217  1.00  0.00           C  
HETATM   38  O10 UNL     1      -3.690  -3.186  -0.891  1.00  0.00           O  
HETATM   39  C29 UNL     1      -4.032  -4.477  -1.010  1.00  0.00           C  
HETATM   40  C30 UNL     1      -5.478  -4.817  -0.673  1.00  0.00           C  
HETATM   41  O11 UNL     1      -5.688  -6.214  -0.818  1.00  0.00           O  
HETATM   42  C31 UNL     1      -3.093  -5.510  -0.437  1.00  0.00           C  
HETATM   43  O12 UNL     1      -2.160  -5.911  -1.407  1.00  0.00           O  
HETATM   44  C32 UNL     1      -2.490  -5.123   0.864  1.00  0.00           C  
HETATM   45  O13 UNL     1      -2.545  -6.055   1.862  1.00  0.00           O  
HETATM   46  C33 UNL     1      -3.139  -3.771   1.317  1.00  0.00           C  
HETATM   47  O14 UNL     1      -2.342  -3.443   2.452  1.00  0.00           O  
HETATM   48  C34 UNL     1       0.461   0.465  -1.949  1.00  0.00           C  
HETATM   49  O15 UNL     1      -0.634   0.824  -2.792  1.00  0.00           O  
HETATM   50  C35 UNL     1       1.705   0.452  -2.808  1.00  0.00           C  
HETATM   51  O16 UNL     1       2.101   1.743  -3.159  1.00  0.00           O  
HETATM   52  C36 UNL     1       2.832  -0.308  -2.200  1.00  0.00           C  
HETATM   53  O17 UNL     1       3.369  -1.277  -3.083  1.00  0.00           O  
HETATM   54  H1  UNL     1       6.292   1.682   0.480  1.00  0.00           H  
HETATM   55  H2  UNL     1       7.512  -1.096   0.619  1.00  0.00           H  
HETATM   56  H3  UNL     1       7.894   2.715   0.627  1.00  0.00           H  
HETATM   57  H4  UNL     1      10.018   3.863   0.681  1.00  0.00           H  
HETATM   58  H5  UNL     1      12.420   3.681   0.741  1.00  0.00           H  
HETATM   59  H6  UNL     1      12.085   0.148   0.734  1.00  0.00           H  
HETATM   60  H7  UNL     1       9.891  -1.097   0.676  1.00  0.00           H  
HETATM   61  H8  UNL     1       2.587  -0.833   1.244  1.00  0.00           H  
HETATM   62  H9  UNL     1       1.875   0.609   0.524  1.00  0.00           H  
HETATM   63  H10 UNL     1       3.172  -1.839  -0.818  1.00  0.00           H  
HETATM   64  H11 UNL     1      -0.122  -1.422  -2.517  1.00  0.00           H  
HETATM   65  H12 UNL     1      -1.661   1.562  -0.640  1.00  0.00           H  
HETATM   66  H13 UNL     1      -6.614   4.953   1.845  1.00  0.00           H  
HETATM   67  H14 UNL     1      -6.703   7.443   1.651  1.00  0.00           H  
HETATM   68  H15 UNL     1      -5.453   9.407  -0.360  1.00  0.00           H  
HETATM   69  H16 UNL     1      -3.110   7.347  -0.602  1.00  0.00           H  
HETATM   70  H17 UNL     1      -3.053   4.854  -0.369  1.00  0.00           H  
HETATM   71  H18 UNL     1      -6.563   2.968   1.887  1.00  0.00           H  
HETATM   72  H19 UNL     1      -5.439  -2.383   1.804  1.00  0.00           H  
HETATM   73  H20 UNL     1      -1.812  -2.999  -0.168  1.00  0.00           H  
HETATM   74  H21 UNL     1      -3.982  -4.694  -2.141  1.00  0.00           H  
HETATM   75  H22 UNL     1      -5.820  -4.440   0.304  1.00  0.00           H  
HETATM   76  H23 UNL     1      -6.203  -4.385  -1.435  1.00  0.00           H  
HETATM   77  H24 UNL     1      -6.086  -6.563   0.030  1.00  0.00           H  
HETATM   78  H25 UNL     1      -3.725  -6.434  -0.240  1.00  0.00           H  
HETATM   79  H26 UNL     1      -2.536  -6.666  -1.926  1.00  0.00           H  
HETATM   80  H27 UNL     1      -1.421  -4.840   0.673  1.00  0.00           H  
HETATM   81  H28 UNL     1      -1.783  -6.680   1.729  1.00  0.00           H  
HETATM   82  H29 UNL     1      -4.100  -3.986   1.684  1.00  0.00           H  
HETATM   83  H30 UNL     1      -1.393  -3.531   2.115  1.00  0.00           H  
HETATM   84  H31 UNL     1       0.544   1.213  -1.194  1.00  0.00           H  
HETATM   85  H32 UNL     1      -0.571   0.323  -3.656  1.00  0.00           H  
HETATM   86  H33 UNL     1       1.443  -0.068  -3.761  1.00  0.00           H  
HETATM   87  H34 UNL     1       2.554   2.131  -2.361  1.00  0.00           H  
HETATM   88  H35 UNL     1       3.657   0.384  -1.968  1.00  0.00           H  
HETATM   89  H36 UNL     1       3.311  -2.173  -2.676  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   19   36
CONECT   19   20   65
CONECT   20   21   33   33
CONECT   21   22
CONECT   22   23   30   30
CONECT   23   24   24   29
CONECT   24   25   66
CONECT   25   26   26   67
CONECT   26   27   28
CONECT   27   68
CONECT   28   29   29   69
CONECT   29   70
CONECT   30   31   71
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   35   36   36
CONECT   35   72
CONECT   36   37
CONECT   37   38   46   73
CONECT   38   39
CONECT   39   40   42   74
CONECT   40   41   75   76
CONECT   41   77
CONECT   42   43   44   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

HMDB0301975
     RDKit          3D
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside)
 89 94  0  0  0  0  0  0  0  0999 V2000
    5.1276   -1.4159    0.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -0.1530    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    0.6163    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811   -0.0055    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    0.7382    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7910    2.0926    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0015    2.7607    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666    2.0634    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4228    2.6847    0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1208    0.6686    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9176    0.0069    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    0.4801    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.1652    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -0.9859   -0.9139 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2063   -1.5591   -0.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.9360   -1.4839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0079   -1.0363   -0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -0.5103   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    0.8239   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    1.3880    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    2.6891    0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    3.2842    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414    4.7317    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311    5.4991    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074    6.8735    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    7.5737    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    8.9551    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    6.8227   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    5.4529    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904    2.5157    1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009    1.1273    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3819    0.4434    2.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    0.5506    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638   -0.8498    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454   -1.5363    1.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -1.3896    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -2.8460    0.2168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6900   -3.1863   -0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -4.4775   -1.0103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4783   -4.8165   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875   -6.2144   -0.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931   -5.5105   -0.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1601   -5.9110   -1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -5.1229    0.8637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5447   -6.0549    1.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -3.7707    1.3171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3421   -3.4431    2.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    0.4649   -1.9494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6341    0.8244   -2.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    0.4522   -2.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1007    1.7434   -3.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -0.3082   -2.2004 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3692   -1.2772   -3.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    1.6822    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123   -1.0964    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8942    2.7154    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0183    3.8633    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4204    3.6807    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0849    0.1479    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913   -1.0973    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -0.8330    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    0.6092    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717   -1.8392   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219   -1.4219   -2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    1.5624   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144    4.9527    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    7.4435    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    9.4069   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    7.3468   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533    4.8539   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5628    2.9683    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -2.3827    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -2.9994   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -4.6943   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201   -4.4401    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -4.3851   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864   -6.5628    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -6.4336   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -6.6655   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -4.8397    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -6.6797    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -3.9859    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929   -3.5311    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    1.2128   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    0.3233   -3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.0683   -3.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    2.1308   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.3839   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -2.1727   -2.6763 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
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 53 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxan-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

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H36O17/c37-13-23-28(42)31(45)33(47)35(51-23)27-22(12-21-26(30(27)44)19(40)11-20(50-21)16-4-8-18(39)9-5-16)52-36-34(48)32(46)29(43)24(53-36)14-49-25(41)10-3-15-1-6-17(38)7-2-15/h1-12,23-24,28-29,31-39,42-48H,13-14H2/b10-3+/t23-,24-,28-,29-,31+,32+,33-,34-,35+,36-/m1/s1

InChI Key

NUFCZKSATPHTRO-RPWCKPLOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
C-glycosyl compound
Chromone
1-benzopyran
Benzopyran
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

C-glycosyl compound (CHEBI:16954 )
trihydroxyflavone (CHEBI:16954 )
flavones (C01460 )
Flavones and Flavonols (C01460 )

Ontology

Not Available

Exogenous (HMDB: HMDB0301975)

Food

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.11	ALOGPS
logP	0.41	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.97	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.73 m³·mol⁻¹	ChemAxon
Polarizability	72.8 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
AllCCS	[M+H]+	257.957	32859911
AllCCS	[M+H-H2O]+	257.414	32859911
AllCCS	[M+Na]+	258.543	32859911
AllCCS	[M+NH4]+	258.418	32859911
AllCCS	[M-H]-	255.515	32859911
AllCCS	[M+Na-2H]-	259.606	32859911
AllCCS	[M+HCOO]-	264.196	32859911
DeepCCS	[M+H]+	248.965	30932474
DeepCCS	[M-H]-	247.07	30932474
DeepCCS	[M-2H]-	281.082	30932474
DeepCCS	[M+Na]+	255.101	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6706.0	Semi standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6148.8	Standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	10470.4	Standard polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #23	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6532.8	Semi standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #23	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6081.2	Standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #23	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	9421.7	Standard polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #30	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6540.1	Semi standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #30	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6074.1	Standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #30	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	9425.7	Standard polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #32	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6559.9	Semi standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #32	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6063.6	Standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #32	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	9434.9	Standard polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #33	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6529.6	Semi standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #33	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6077.3	Standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #33	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	9416.8	Standard polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #34	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6558.7	Semi standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #34	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6080.0	Standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),2TMS,isomer #34	C[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	9466.2	Standard polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6919.8	Semi standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6345.4	Standard non polar	33892256
Isovitexin 7-(6'''-(E)-p-coumaroylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	10033.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-00sl-0300920500-01fcdeb912a942d6c41b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-0159-0300900000-7d1b8a76d2e6b3a5db60	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-00l2-1684901000-6f126988f8fca699dd25	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) 10V, Negative-QTOF	splash10-03ds-0900210400-8b628abb2070551881f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) 20V, Negative-QTOF	splash10-03di-1901300100-b8b7ef06b04c5fb69606	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) 40V, Negative-QTOF	splash10-03ea-3914500000-9900e7d75162aa16e6d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) 10V, Negative-QTOF	splash10-000i-0000000900-afc209c7d0c0b9cef20d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) 20V, Negative-QTOF	splash10-000i-0000000900-157c3052525340b44f2d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) 40V, Negative-QTOF	splash10-0abi-0900025200-cc582d75deeee2ab53fe	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-0006-0000000900-750f2b00bcb4b59c3e7b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-0006-0000000900-750f2b00bcb4b59c3e7b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-00dl-0401009600-ad7ac5c3e6ca6265faad	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001701

KNApSAcK ID

Not Available

Chemspider ID

59696234

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101227525

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

Not Available

Showing metabocard for Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) (HMDB0301975)

MOL for HMDB0301975 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

3D MOL for HMDB0301975 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

3D SDF for HMDB0301975 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

3D-SDF for HMDB0301975 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

PDB for HMDB0301975 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

3D PDB for HMDB0301975 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

SMILES for HMDB0301975 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

INCHI for HMDB0301975 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

Structure for HMDB0301975 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

3D Structure for HMDB0301975 (Isovitexin 7-(6'''-(E)-p-coumaroylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra