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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:43:26 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037472

Secondary Accession Numbers

HMDB37472

Metabolite Identification

Common Name

Vitexin 7-O-glucoside 2''-p-coumarate

Description

Vitexin 7-O-glucoside 2''-p-coumarate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Vitexin 7-O-glucoside 2''-p-coumarate has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make vitexin 7-O-glucoside 2''-p-coumarate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Vitexin 7-O-glucoside 2''-p-coumarate.

Structure

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

  Mrv0541 02241215232D          

 53 58  0  0  0  0            999 V2000
   -1.4294    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.4125    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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 36 39  2  0  0  0  0
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 38 41  1  0  0  0  0
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 41 42  1  0  0  0  0
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 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0037472
     RDKit          3D
Vitexin 7-O-glucoside 2''-p-coumarate
 89 94  0  0  0  0  0  0  0  0999 V2000
    2.4716    2.2871    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    1.5745    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241215232D          

 53 58  0  0  0  0            999 V2000
   -1.4294    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.4125    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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  2  0  0  0  0
 37 38  2  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037472

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

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

> <INCHI_KEY>
PXNSTKATGVBLJY-XCVCLJGOSA-N

> <FORMULA>
C36H36O17

> <MOLECULAR_WEIGHT>
740.6608

> <EXACT_MASS>
740.195249726

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
71.60369502453321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.4116255316666653

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.820127516571121

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.237219520955303

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6454555361202585

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
179.72519999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037472
     RDKit          3D
Vitexin 7-O-glucoside 2''-p-coumarate
 89 94  0  0  0  0  0  0  0  0999 V2000
    2.4716    2.2871    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    1.5745    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.7759   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    1.1250   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538    1.3670   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462    0.6331   -2.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704    0.8092   -3.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793    1.7172   -2.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6175    1.8888   -3.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0064    2.4446   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    2.2636   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.6509    0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    0.5495    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -0.0049    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    0.4460    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -0.5133    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518   -1.7710    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -2.8570   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -4.0040    0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -5.0428   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -6.2184   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -7.2464   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -5.3950   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021   -5.3733    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -4.2393   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3042   -4.0013   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723   -3.0166   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -1.9241   -1.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -0.1307    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    1.1502    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7528    1.5421    1.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    2.0987    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677    3.3999    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    3.6713    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    4.2990    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    3.9330    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    4.9351    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    6.1571    1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    7.1566    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    6.9067    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    7.8874    0.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    5.6639    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    4.6850    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    2.6858    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.7532    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -1.4199    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054   -1.9040   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -3.4080   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -3.6518   -1.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -1.7910    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.8860    1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -0.5678    1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.0336    2.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    2.5326    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    0.3704   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692   -0.0900   -3.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151    0.2104   -4.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488    2.5728   -3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7128    3.1662   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5296    2.8608   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    1.3631    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    0.2639   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -2.6952    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -4.7065   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762   -5.8904   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -6.5592    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -7.0507   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -6.3656   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067   -5.7168    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -4.5842   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918   -4.3960   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -3.0867   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8909   -2.0999   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -0.8061    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186    0.8527    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    5.3247    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    6.4717    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    8.1269    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    8.7914    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    5.4841   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    3.7193    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -1.4139   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -3.8682   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -3.8647    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -2.8458   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -1.9660    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -2.9852    2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -0.6276    2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.5496    3.4596 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  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 36 44  1  0
 44 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 11  5  1  0
 52 13  1  0
 45 15  2  0
 27 18  1  0
 45 32  1  0
 43 37  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
 14 62  1  0
 18 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 31 75  1  0
 35 76  1  0
 38 77  1  0
 39 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
 47 82  1  0
 48 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.668   3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.001   6.160   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.001   7.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.669   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.337   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.668   7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.668   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.000   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.000   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.668   3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.333   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.333   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.001   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.001   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.668   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.333   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.333  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.668  -1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.668  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.668  -1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.001  -1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.001  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.000   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.000  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.000  -3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.000  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.667  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.667  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.000   3.850   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.667   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.667   5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.000   5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.668   6.160   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.337   3.850   0.000  0.00  0.00           O+0
CONECT    1    2   43                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4                                                            
CONECT    6    7   11                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11    6   10                                                       
CONECT   12    7                                                            
CONECT   13   14                                                            
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17   16   19                                                       
CONECT   18    4   14   19                                                  
CONECT   19   17   18   20                                                  
CONECT   20    2   19   21                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   33                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   22   28   30                                                  
CONECT   30   25   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   23   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   41                                                       
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   38   40   42                                                  
CONECT   42   41                                                            
CONECT   43    1   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   43   47   49                                                  
CONECT   49   48                                                            
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0037472
HETATM    1  O1  UNL     1       2.472   2.287   1.607  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.785   1.575   0.591  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.077   1.776  -0.031  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.542   1.125  -1.075  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.854   1.367  -1.660  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.246   0.633  -2.789  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.470   0.809  -3.382  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.379   1.717  -2.900  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.617   1.889  -3.511  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.006   2.445  -1.791  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.772   2.264  -1.198  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.827   0.651   0.182  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.591   0.549   0.861  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.542  -0.005   0.120  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.899   0.446   0.457  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.923  -0.513   0.397  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.652  -1.771   0.004  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.506  -2.857  -0.092  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.848  -4.004   0.297  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.937  -5.043  -0.612  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.131  -6.218  -0.096  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.238  -7.246  -1.039  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.417  -5.395  -0.721  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.902  -5.373   0.582  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.056  -4.239  -1.467  1.00  0.00           C  
HETATM   26  O8  UNL     1      -6.304  -4.001  -0.891  1.00  0.00           O  
HETATM   27  C19 UNL     1      -4.172  -3.017  -1.448  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.977  -1.924  -1.708  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.188  -0.131   0.739  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.467   1.150   1.127  1.00  0.00           C  
HETATM   31  O10 UNL     1      -5.753   1.542   1.481  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.478   2.099   1.181  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.768   3.400   1.550  1.00  0.00           C  
HETATM   34  O11 UNL     1      -4.957   3.671   1.857  1.00  0.00           O  
HETATM   35  C24 UNL     1      -2.742   4.299   1.554  1.00  0.00           C  
HETATM   36  C25 UNL     1      -1.451   3.933   1.204  1.00  0.00           C  
HETATM   37  C26 UNL     1      -0.392   4.935   1.198  1.00  0.00           C  
HETATM   38  C27 UNL     1      -0.569   6.157   1.761  1.00  0.00           C  
HETATM   39  C28 UNL     1       0.414   7.157   1.668  1.00  0.00           C  
HETATM   40  C29 UNL     1       1.589   6.907   0.996  1.00  0.00           C  
HETATM   41  O12 UNL     1       2.571   7.887   0.897  1.00  0.00           O  
HETATM   42  C30 UNL     1       1.773   5.664   0.423  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.781   4.685   0.527  1.00  0.00           C  
HETATM   44  O13 UNL     1      -1.244   2.686   0.872  1.00  0.00           O  
HETATM   45  C32 UNL     1      -2.160   1.753   0.837  1.00  0.00           C  
HETATM   46  O14 UNL     1      -0.567  -1.420   0.028  1.00  0.00           O  
HETATM   47  C33 UNL     1       0.705  -1.904  -0.133  1.00  0.00           C  
HETATM   48  C34 UNL     1       0.598  -3.408  -0.414  1.00  0.00           C  
HETATM   49  O15 UNL     1      -0.114  -3.652  -1.562  1.00  0.00           O  
HETATM   50  C35 UNL     1       1.402  -1.791   1.220  1.00  0.00           C  
HETATM   51  O16 UNL     1       0.909  -2.886   1.972  1.00  0.00           O  
HETATM   52  C36 UNL     1       1.003  -0.568   1.954  1.00  0.00           C  
HETATM   53  O17 UNL     1       2.087  -0.034   2.615  1.00  0.00           O  
HETATM   54  H1  UNL     1       4.730   2.533   0.398  1.00  0.00           H  
HETATM   55  H2  UNL     1       3.916   0.370  -1.518  1.00  0.00           H  
HETATM   56  H3  UNL     1       5.569  -0.090  -3.206  1.00  0.00           H  
HETATM   57  H4  UNL     1       7.715   0.210  -4.251  1.00  0.00           H  
HETATM   58  H5  UNL     1      10.249   2.573  -3.108  1.00  0.00           H  
HETATM   59  H6  UNL     1       8.713   3.166  -1.394  1.00  0.00           H  
HETATM   60  H7  UNL     1       6.530   2.861  -0.326  1.00  0.00           H  
HETATM   61  H8  UNL     1       0.369   1.363   1.543  1.00  0.00           H  
HETATM   62  H9  UNL     1      -0.343   0.264  -0.995  1.00  0.00           H  
HETATM   63  H10 UNL     1      -4.356  -2.695   0.604  1.00  0.00           H  
HETATM   64  H11 UNL     1      -2.611  -4.707  -1.589  1.00  0.00           H  
HETATM   65  H12 UNL     1      -1.076  -5.890  -0.020  1.00  0.00           H  
HETATM   66  H13 UNL     1      -2.529  -6.559   0.869  1.00  0.00           H  
HETATM   67  H14 UNL     1      -1.651  -7.051  -1.828  1.00  0.00           H  
HETATM   68  H15 UNL     1      -4.553  -6.366  -1.238  1.00  0.00           H  
HETATM   69  H16 UNL     1      -4.307  -5.717   1.260  1.00  0.00           H  
HETATM   70  H17 UNL     1      -5.248  -4.584  -2.504  1.00  0.00           H  
HETATM   71  H18 UNL     1      -6.392  -4.396  -0.013  1.00  0.00           H  
HETATM   72  H19 UNL     1      -3.427  -3.087  -2.228  1.00  0.00           H  
HETATM   73  H20 UNL     1      -5.891  -2.100  -1.393  1.00  0.00           H  
HETATM   74  H21 UNL     1      -5.053  -0.806   0.737  1.00  0.00           H  
HETATM   75  H22 UNL     1      -6.519   0.853   1.450  1.00  0.00           H  
HETATM   76  H23 UNL     1      -2.949   5.325   1.835  1.00  0.00           H  
HETATM   77  H24 UNL     1      -1.440   6.472   2.317  1.00  0.00           H  
HETATM   78  H25 UNL     1       0.289   8.127   2.103  1.00  0.00           H  
HETATM   79  H26 UNL     1       2.443   8.791   1.304  1.00  0.00           H  
HETATM   80  H27 UNL     1       2.698   5.484  -0.103  1.00  0.00           H  
HETATM   81  H28 UNL     1       0.909   3.719   0.062  1.00  0.00           H  
HETATM   82  H29 UNL     1       1.322  -1.414  -0.892  1.00  0.00           H  
HETATM   83  H30 UNL     1       1.603  -3.868  -0.439  1.00  0.00           H  
HETATM   84  H31 UNL     1       0.098  -3.865   0.477  1.00  0.00           H  
HETATM   85  H32 UNL     1      -0.244  -2.846  -2.122  1.00  0.00           H  
HETATM   86  H33 UNL     1       2.487  -1.966   1.121  1.00  0.00           H  
HETATM   87  H34 UNL     1       1.485  -2.985   2.778  1.00  0.00           H  
HETATM   88  H35 UNL     1       0.148  -0.628   2.613  1.00  0.00           H  
HETATM   89  H36 UNL     1       2.196  -0.550   3.460  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   52   61
CONECT   14   15   46   62
CONECT   15   16   45   45
CONECT   16   17   29   29
CONECT   17   18
CONECT   18   19   27   63
CONECT   19   20
CONECT   20   21   23   64
CONECT   21   22   65   66
CONECT   22   67
CONECT   23   24   25   68
CONECT   24   69
CONECT   25   26   27   70
CONECT   26   71
CONECT   27   28   72
CONECT   28   73
CONECT   29   30   74
CONECT   30   31   32   32
CONECT   31   75
CONECT   32   33   45
CONECT   33   34   34   35
CONECT   35   36   36   76
CONECT   36   37   44
CONECT   37   38   38   43
CONECT   38   39   77
CONECT   39   40   40   78
CONECT   40   41   42
CONECT   41   79
CONECT   42   43   43   80
CONECT   43   81
CONECT   44   45
CONECT   46   47
CONECT   47   48   50   82
CONECT   48   49   83   84
CONECT   49   85
CONECT   50   51   52   86
CONECT   51   87
CONECT   52   53   88
CONECT   53   89
END

HMDB0037472
     RDKit          3D
Vitexin 7-O-glucoside 2''-p-coumarate
 89 94  0  0  0  0  0  0  0  0999 V2000
    2.4716    2.2871    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    1.5745    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.7759   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    1.1250   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538    1.3670   -1.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462    0.6331   -2.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704    0.8092   -3.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793    1.7172   -2.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6175    1.8888   -3.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0064    2.4446   -1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    2.2636   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.6509    0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    0.5495    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -0.0049    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    0.4460    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230   -0.5133    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518   -1.7710    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -2.8570   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -4.0040    0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -5.0428   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -6.2184   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376   -7.2464   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -5.3950   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021   -5.3733    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -4.2393   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3042   -4.0013   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723   -3.0166   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9773   -1.9241   -1.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -0.1307    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    1.1502    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7528    1.5421    1.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    2.0987    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677    3.3999    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    3.6713    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    4.2990    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    3.9330    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    4.9351    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    6.1571    1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    7.1566    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    6.9067    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    7.8874    0.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    5.6639    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    4.6850    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    2.6858    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.7532    0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -1.4199    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054   -1.9040   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -3.4080   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -3.6518   -1.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -1.7910    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.8860    1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -0.5678    1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.0336    2.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    2.5326    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159    0.3704   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692   -0.0900   -3.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151    0.2104   -4.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2488    2.5728   -3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7128    3.1662   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5296    2.8608   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    1.3631    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    0.2639   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -2.6952    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -4.7065   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762   -5.8904   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -6.5592    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -7.0507   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532   -6.3656   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067   -5.7168    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -4.5842   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918   -4.3960   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -3.0867   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8909   -2.0999   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -0.8061    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5186    0.8527    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    5.3247    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    6.4717    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    8.1269    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    8.7914    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    5.4841   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    3.7193    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -1.4139   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -3.8682   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -3.8647    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -2.8458   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -1.9660    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -2.9852    2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -0.6276    2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.5496    3.4596 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
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  6  7  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Vitexin 7-O-glucoside 2''-p-coumaric acid	Generator
4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator
Vitexin 7-glucoside 2''-p-coumaric acid	Generator

Chemical Formula

C₃₆H₃₆O₁₇

Average Molecular Weight

740.6608

Monoisotopic Molecular Weight

740.195249726

IUPAC Name

4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

93446-17-4

SMILES

OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

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

InChI Key

PXNSTKATGVBLJY-XCVCLJGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavonoid c-glycoside
Flavonoid-8-c-glycoside
4'-hydroxyflavonoid
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Pyranone
Oxane
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Acetal
Dialkyl ether
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037472)
Cytoplasm (HMDB: HMDB0037472)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037472)

Source

Exogenous

Exogenous (HMDB: HMDB0037472)

Food

Food (HMDB: HMDB0037472)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0037472)
Poaceae (HMDB: HMDB0037472)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037472)

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	0.64 g/L	ALOGPS
logP	1.04	ALOGPS
logP	0.41	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.24	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	71.6 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]+	253.039	30932474
DeepCCS	[M-H]-	251.191	30932474
DeepCCS	[M-2H]-	284.508	30932474
DeepCCS	[M+Na]+	258.779	30932474
AllCCS	[M+H]+	258.9	32859911
AllCCS	[M+H-H2O]+	258.3	32859911
AllCCS	[M+NH4]+	259.4	32859911
AllCCS	[M+Na]+	259.5	32859911
AllCCS	[M-H]-	256.6	32859911
AllCCS	[M+Na-2H]-	260.5	32859911
AllCCS	[M+HCOO]-	264.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vitexin 7-O-glucoside 2''-p-coumarate	OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	7536.7	Standard polar	33892256
Vitexin 7-O-glucoside 2''-p-coumarate	OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5859.3	Standard non polar	33892256
Vitexin 7-O-glucoside 2''-p-coumarate	OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	7207.7	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 - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate 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 - Vitexin 7-O-glucoside 2''-p-coumarate 10V, Positive-QTOF	splash10-0204-0400190600-ee65845d806ffab66f50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate 20V, Positive-QTOF	splash10-03gj-0600490100-6a1df0168000d207a8f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate 40V, Positive-QTOF	splash10-01pk-1570961000-5ac9ae4aea88c8ef301b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate 10V, Negative-QTOF	splash10-000i-0400262900-0c9e68364898b5147e91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate 20V, Negative-QTOF	splash10-08or-2900470200-08c0b13c87e20a11d594	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate 40V, Negative-QTOF	splash10-03di-1900620000-ca5bc0c92d66fe06566f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate 10V, Positive-QTOF	splash10-004l-0000090400-919c6895b0c944bc9a62	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate 20V, Positive-QTOF	splash10-004i-0000090100-ea552a5c9a3ca3ad78d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate 40V, Positive-QTOF	splash10-004i-0000090000-30399ef8b3026e8c4325	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate 10V, Negative-QTOF	splash10-000i-0000000900-0bd4294326b2f0d8d1c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate 20V, Negative-QTOF	splash10-002r-0000050900-90f42cdb4319aa0fce29	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-O-glucoside 2''-p-coumarate 40V, Negative-QTOF	splash10-004i-0000090100-8b7cae5a1b7afa2b10de	2021-09-24	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

FDB016537

KNApSAcK ID

C00006325

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

131752197

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 Vitexin 7-O-glucoside 2''-p-coumarate (HMDB0037472)

MOL for HMDB0037472 (Vitexin 7-O-glucoside 2''-p-coumarate)

3D MOL for HMDB0037472 (Vitexin 7-O-glucoside 2''-p-coumarate)

3D SDF for HMDB0037472 (Vitexin 7-O-glucoside 2''-p-coumarate)

3D-SDF for HMDB0037472 (Vitexin 7-O-glucoside 2''-p-coumarate)

PDB for HMDB0037472 (Vitexin 7-O-glucoside 2''-p-coumarate)

3D PDB for HMDB0037472 (Vitexin 7-O-glucoside 2''-p-coumarate)

SMILES for HMDB0037472 (Vitexin 7-O-glucoside 2''-p-coumarate)

INCHI for HMDB0037472 (Vitexin 7-O-glucoside 2''-p-coumarate)

Structure for HMDB0037472 (Vitexin 7-O-glucoside 2''-p-coumarate)

3D Structure for HMDB0037472 (Vitexin 7-O-glucoside 2''-p-coumarate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra