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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:37:34 UTC

Update Date

2021-09-24 04:37:34 UTC

HMDB ID

HMDB0303786

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vitexin 7-rutinoside

Description

Vitexin 7-rutinoside 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. Vitexin 7-rutinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Vitexin 7-rutinoside can be found in barley, which makes vitexin 7-rutinoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221552D          

 52 57  0  0  0  0            999 V2000
    0.0007    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 51 52  1  0  0  0  0
M  END

HMDB0303786
     RDKit          3D
Vitexin 7-rutinoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    8.6394   -2.0913   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241221552D          

 52 57  0  0  0  0            999 V2000
    0.0007    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0003    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0003   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1430    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4303   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7153   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4303    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1443    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 42 50  1  0  0  0  0
 45 46  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
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303786

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3C3OC(CO)C(O)C(O)C3O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-21(38)24(41)28(45)32(48-10)47-9-18-23(40)26(43)29(46)33(52-18)51-16-7-14(37)19-13(36)6-15(11-2-4-12(35)5-3-11)49-30(19)20(16)31-27(44)25(42)22(39)17(8-34)50-31/h2-7,10,17-18,21-29,31-35,37-46H,8-9H2,1H3

> <INCHI_KEY>
HGBXMQQIDYBMQP-UHFFFAOYSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.6593

> <EXACT_MASS>
740.216379098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.74712653182543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-3.0426255436666656

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.91146871609083

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.268233489994588

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649126722164257

> <JCHEM_POLAR_SURFACE_AREA>
315.21

> <JCHEM_REFRACTIVITY>
169.0462

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303786
     RDKit          3D
Vitexin 7-rutinoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    8.6394   -2.0913   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952   -1.8791   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522   -2.3776   -0.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -1.4466   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -2.1076   -0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -1.6861    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -0.2271    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    0.0646   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    1.2932   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.0762    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    1.3120   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    1.8002   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    2.0430   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    2.5320   -3.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784    1.7679   -1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    1.9610   -2.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    2.4101   -3.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634    1.6464   -1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538    1.1506   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7625    0.8471   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980    0.1323    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0703   -0.1638    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2304    0.2839    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4366   -0.0189    1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1895    1.0029   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9581    1.2839   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047    1.0006   -0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    1.2693   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    1.0200    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    0.5298    1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -0.6559    1.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -1.8090    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -2.2076   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -3.4310   -0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -1.9685    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -3.2479    2.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -0.9707    2.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5618   -1.0814    3.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    0.4335    2.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    1.3056    2.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    2.1823    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    2.6965    0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    1.5576    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752    1.9844    2.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    0.0716    2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -0.4398    2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -0.8565   -2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -1.9063   -3.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379    0.0044   -2.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    1.3449   -2.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288   -0.4048   -1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   -0.0675   -2.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0114   -3.1306   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718   -1.7831    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4217   -1.3460   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088   -2.4145   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -0.6589   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159   -2.2676    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2952   -1.8861    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    0.4452    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    1.8003   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    2.0279   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811    2.7847   -4.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3498    1.8196   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916   -0.2367    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1238   -0.7345    2.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8255    0.6168    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1069    1.3468   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9542    1.8469   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    1.2280    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838   -2.6186    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -2.3774   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -1.4940   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -3.5699   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572   -1.8787    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -3.8513    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -1.3588    3.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326   -1.8666    3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    0.8416    3.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    2.2236    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    3.0623    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    3.5666   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    1.8548    2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    1.6114    3.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -0.3904    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -1.2346    3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -0.2998   -2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   -1.5261   -4.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -0.0897   -3.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7343    1.8885   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681    0.2145   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425    0.8717   -2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  9 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 45  7  1  0
 29 11  1  0
 39 30  1  0
 28 15  1  0
 26 20  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  4 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  9 61  1  0
 12 62  1  0
 14 63  1  0
 18 64  1  0
 21 65  1  0
 22 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 30 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  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       0.001   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.333   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.333   3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.001   3.850   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.665   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.002   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.334   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.334   3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.002  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.334  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.334  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.000   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.665   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.665   5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -12.003  -1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.669  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.003   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.671   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.671  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.004  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.004   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.003  -1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.670   3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.670   1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335   0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.003   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.003   3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.668   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.333   3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.333   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.668   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.668  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.333  -1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.001  -0.770   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.668   5.390   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.003  -1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.003  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335  -3.850   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.335  -5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.001  -3.850   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.333  -3.080   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.668  -3.850   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2   39                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    6   15   17                                                  
CONECT   17    3   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   13   19   21                                                  
CONECT   21   10   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24   28                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   23   27                                                       
CONECT   29   24                                                            
CONECT   30   31                                                            
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   27   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   31   35   37                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39    1   38   40                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43   50                                                  
CONECT   43   42                                                            
CONECT   44   37                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   42   49   51                                                  
CONECT   51   46   50   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0303786
HETATM    1  C1  UNL     1       8.639  -2.091  -0.572  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.495  -1.879  -1.559  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.352  -2.378  -0.961  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.322  -1.447  -0.896  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.180  -2.108  -0.502  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.644  -1.686   0.696  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.245  -0.227   0.698  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.299   0.065  -0.250  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.658   1.293  -0.074  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.356   1.076   0.270  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.777   1.312  -0.488  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.702   1.800  -1.752  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.855   2.043  -2.530  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.726   2.532  -3.786  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.078   1.768  -1.972  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.255   1.961  -2.639  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.259   2.410  -3.802  1.00  0.00           O  
HETATM   18  C12 UNL     1      -5.463   1.646  -1.996  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.454   1.151  -0.712  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.762   0.847  -0.139  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.898   0.132   1.032  1.00  0.00           C  
HETATM   22  C16 UNL     1      -8.070  -0.164   1.662  1.00  0.00           C  
HETATM   23  C17 UNL     1      -9.230   0.284   1.088  1.00  0.00           C  
HETATM   24  O7  UNL     1     -10.437  -0.019   1.735  1.00  0.00           O  
HETATM   25  C18 UNL     1      -9.190   1.003  -0.080  1.00  0.00           C  
HETATM   26  C19 UNL     1      -7.958   1.284  -0.692  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.305   1.001  -0.156  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.129   1.269  -0.682  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.051   1.020   0.113  1.00  0.00           C  
HETATM   30  C22 UNL     1      -1.942   0.530   1.461  1.00  0.00           C  
HETATM   31  O9  UNL     1      -1.191  -0.656   1.431  1.00  0.00           O  
HETATM   32  C23 UNL     1      -1.815  -1.809   1.141  1.00  0.00           C  
HETATM   33  C24 UNL     1      -1.870  -2.208  -0.311  1.00  0.00           C  
HETATM   34  O10 UNL     1      -2.542  -3.431  -0.482  1.00  0.00           O  
HETATM   35  C25 UNL     1      -3.187  -1.969   1.767  1.00  0.00           C  
HETATM   36  O11 UNL     1      -3.343  -3.248   2.294  1.00  0.00           O  
HETATM   37  C26 UNL     1      -3.350  -0.971   2.898  1.00  0.00           C  
HETATM   38  O12 UNL     1      -4.562  -1.081   3.529  1.00  0.00           O  
HETATM   39  C27 UNL     1      -2.982   0.434   2.449  1.00  0.00           C  
HETATM   40  O13 UNL     1      -4.064   1.306   2.371  1.00  0.00           O  
HETATM   41  C28 UNL     1       2.401   2.182   0.904  1.00  0.00           C  
HETATM   42  O14 UNL     1       3.551   2.696   0.362  1.00  0.00           O  
HETATM   43  C29 UNL     1       2.652   1.558   2.234  1.00  0.00           C  
HETATM   44  O15 UNL     1       3.875   1.984   2.794  1.00  0.00           O  
HETATM   45  C30 UNL     1       2.714   0.072   2.106  1.00  0.00           C  
HETATM   46  O16 UNL     1       3.647  -0.440   2.997  1.00  0.00           O  
HETATM   47  C31 UNL     1       5.051  -0.856  -2.274  1.00  0.00           C  
HETATM   48  O17 UNL     1       4.938  -1.906  -3.170  1.00  0.00           O  
HETATM   49  C32 UNL     1       6.238   0.004  -2.635  1.00  0.00           C  
HETATM   50  O18 UNL     1       5.897   1.345  -2.390  1.00  0.00           O  
HETATM   51  C33 UNL     1       7.429  -0.405  -1.840  1.00  0.00           C  
HETATM   52  O19 UNL     1       8.577  -0.068  -2.567  1.00  0.00           O  
HETATM   53  H1  UNL     1       9.011  -3.131  -0.586  1.00  0.00           H  
HETATM   54  H2  UNL     1       8.272  -1.783   0.445  1.00  0.00           H  
HETATM   55  H3  UNL     1       9.422  -1.346  -0.838  1.00  0.00           H  
HETATM   56  H4  UNL     1       7.709  -2.415  -2.490  1.00  0.00           H  
HETATM   57  H5  UNL     1       5.657  -0.659  -0.185  1.00  0.00           H  
HETATM   58  H6  UNL     1       2.716  -2.268   0.862  1.00  0.00           H  
HETATM   59  H7  UNL     1       4.295  -1.886   1.568  1.00  0.00           H  
HETATM   60  H8  UNL     1       4.113   0.445   0.552  1.00  0.00           H  
HETATM   61  H9  UNL     1       1.744   1.800  -1.053  1.00  0.00           H  
HETATM   62  H10 UNL     1       0.239   2.028  -2.230  1.00  0.00           H  
HETATM   63  H11 UNL     1      -2.281   2.785  -4.517  1.00  0.00           H  
HETATM   64  H12 UNL     1      -6.350   1.820  -2.590  1.00  0.00           H  
HETATM   65  H13 UNL     1      -5.992  -0.237   1.466  1.00  0.00           H  
HETATM   66  H14 UNL     1      -8.124  -0.734   2.593  1.00  0.00           H  
HETATM   67  H15 UNL     1     -10.825   0.617   2.438  1.00  0.00           H  
HETATM   68  H16 UNL     1     -10.107   1.347  -0.519  1.00  0.00           H  
HETATM   69  H17 UNL     1      -7.954   1.847  -1.590  1.00  0.00           H  
HETATM   70  H18 UNL     1      -1.141   1.228   1.937  1.00  0.00           H  
HETATM   71  H19 UNL     1      -1.184  -2.619   1.631  1.00  0.00           H  
HETATM   72  H20 UNL     1      -0.852  -2.377  -0.737  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.417  -1.494  -0.954  1.00  0.00           H  
HETATM   74  H22 UNL     1      -2.833  -3.570  -1.397  1.00  0.00           H  
HETATM   75  H23 UNL     1      -3.957  -1.879   0.979  1.00  0.00           H  
HETATM   76  H24 UNL     1      -3.591  -3.851   1.555  1.00  0.00           H  
HETATM   77  H25 UNL     1      -2.612  -1.359   3.675  1.00  0.00           H  
HETATM   78  H26 UNL     1      -5.033  -1.867   3.124  1.00  0.00           H  
HETATM   79  H27 UNL     1      -2.534   0.842   3.452  1.00  0.00           H  
HETATM   80  H28 UNL     1      -3.749   2.224   2.442  1.00  0.00           H  
HETATM   81  H29 UNL     1       1.713   3.062   1.068  1.00  0.00           H  
HETATM   82  H30 UNL     1       3.415   3.567  -0.052  1.00  0.00           H  
HETATM   83  H31 UNL     1       1.878   1.855   2.982  1.00  0.00           H  
HETATM   84  H32 UNL     1       3.929   1.611   3.712  1.00  0.00           H  
HETATM   85  H33 UNL     1       1.713  -0.390   2.230  1.00  0.00           H  
HETATM   86  H34 UNL     1       3.284  -1.235   3.450  1.00  0.00           H  
HETATM   87  H35 UNL     1       4.116  -0.300  -2.276  1.00  0.00           H  
HETATM   88  H36 UNL     1       5.161  -1.526  -4.073  1.00  0.00           H  
HETATM   89  H37 UNL     1       6.390  -0.090  -3.730  1.00  0.00           H  
HETATM   90  H38 UNL     1       6.734   1.889  -2.303  1.00  0.00           H  
HETATM   91  H39 UNL     1       7.468   0.215  -0.913  1.00  0.00           H  
HETATM   92  H40 UNL     1       8.843   0.872  -2.439  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   51   56
CONECT    3    4
CONECT    4    5   47   57
CONECT    5    6
CONECT    6    7   58   59
CONECT    7    8   45   60
CONECT    8    9
CONECT    9   10   41   61
CONECT   10   11
CONECT   11   12   12   29
CONECT   12   13   62
CONECT   13   14   15   15
CONECT   14   63
CONECT   15   16   28
CONECT   16   17   17   18
CONECT   18   19   19   64
CONECT   19   20   27
CONECT   20   21   21   26
CONECT   21   22   65
CONECT   22   23   23   66
CONECT   23   24   25
CONECT   24   67
CONECT   25   26   26   68
CONECT   26   69
CONECT   27   28
CONECT   28   29   29
CONECT   29   30
CONECT   30   31   39   70
CONECT   31   32
CONECT   32   33   35   71
CONECT   33   34   72   73
CONECT   34   74
CONECT   35   36   37   75
CONECT   36   76
CONECT   37   38   39   77
CONECT   38   78
CONECT   39   40   79
CONECT   40   80
CONECT   41   42   43   81
CONECT   42   82
CONECT   43   44   45   83
CONECT   44   84
CONECT   45   46   85
CONECT   46   86
CONECT   47   48   49   87
CONECT   48   88
CONECT   49   50   51   89
CONECT   50   90
CONECT   51   52   91
CONECT   52   92
END

HMDB0303786
     RDKit          3D
Vitexin 7-rutinoside
 92 97  0  0  0  0  0  0  0  0999 V2000
    8.6394   -2.0913   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952   -1.8791   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522   -2.3776   -0.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222   -1.4466   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -2.1076   -0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -1.6861    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -0.2271    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    0.0646   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    1.2932   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.0762    0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    1.3120   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    1.8002   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545    2.0430   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    2.5320   -3.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784    1.7679   -1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    1.9610   -2.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    2.4101   -3.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4538    1.1506   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7625    0.8471   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980    0.1323    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0703   -0.1638    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2304    0.2839    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4366   -0.0189    1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6467   -0.4398    2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -0.8565   -2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9572   -1.8787    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -3.8513    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -1.3588    3.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5343    0.8416    3.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    2.2236    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8776    1.8548    2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    1.6114    3.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1157   -0.2998   -2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   -1.5261   -4.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -0.0897   -3.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4681    0.2145   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425    0.8717   -2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₉

Average Molecular Weight

740.6593

Monoisotopic Molecular Weight

740.216379098

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3C3OC(CO)C(O)C(O)C3O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O19/c1-10-21(38)24(41)28(45)32(48-10)47-9-18-23(40)26(43)29(46)33(52-18)51-16-7-14(37)19-13(36)6-15(11-2-4-12(35)5-3-11)49-30(19)20(16)31-27(44)25(42)22(39)17(8-34)50-31/h2-7,10,17-18,21-29,31-35,37-46H,8-9H2,1H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Process

Not Available

Role

Biological role

anti neoplastic (HMDB: HMDB0303786)

Modulator

Inhibitor

Enzyme inhibitor

platelet aggregation inhibitor (HMDB: HMDB0303786)

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	-0.74	ALOGPS
logP	-3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	315.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.05 m³·mol⁻¹	ChemAxon
Polarizability	71.75 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]+	255.212	32859911
AllCCS	[M+H-H2O]+	254.689	32859911
AllCCS	[M+Na]+	255.773	32859911
AllCCS	[M+NH4]+	255.654	32859911
AllCCS	[M-H]-	256.627	32859911
AllCCS	[M+Na-2H]-	260.712	32859911
AllCCS	[M+HCOO]-	265.299	32859911
DeepCCS	[M+H]+	254.745	30932474
DeepCCS	[M-H]-	252.92	30932474
DeepCCS	[M-2H]-	286.161	30932474
DeepCCS	[M+Na]+	260.414	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vitexin 7-rutinoside,2TMS,isomer #32	CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	6466.8	Semi standard non polar	33892256
Vitexin 7-rutinoside,2TMS,isomer #32	CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	5792.0	Standard non polar	33892256
Vitexin 7-rutinoside,2TMS,isomer #32	CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	9978.9	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 - Vitexin 7-rutinoside 10V, Positive-QTOF	splash10-00sl-0100920700-fd10a78f2b3148dc4b32	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-rutinoside 20V, Positive-QTOF	splash10-0159-0200910100-c6ffee27e5b384922144	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-rutinoside 40V, Positive-QTOF	splash10-00l2-1453900100-d5cad4515827e142190f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-rutinoside 10V, Negative-QTOF	splash10-01q0-2311522900-853558816ad841e1079f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-rutinoside 20V, Negative-QTOF	splash10-01x4-7905821500-0e3836f77f221e81ca60	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-rutinoside 40V, Negative-QTOF	splash10-01qc-5315900000-c1a27be17600161d10a6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-rutinoside 10V, Positive-QTOF	splash10-001l-0000900400-ca33f819c34fb6c325d3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-rutinoside 20V, Positive-QTOF	splash10-001k-0000990100-0efc197e40973d40ca50	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-rutinoside 40V, Positive-QTOF	splash10-001i-0000900000-509ee28ef47ce2bd195a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-rutinoside 10V, Negative-QTOF	splash10-000i-0000010900-dd8341f113840ea1b638	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-rutinoside 20V, Negative-QTOF	splash10-001c-0000570900-8771c525009ffbc79cce	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 7-rutinoside 40V, Negative-QTOF	splash10-001i-0000900100-87c73d12e848bc8414de	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

FDB021679

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Vitexin 7-rutinoside (HMDB0303786)

MOL for HMDB0303786 (Vitexin 7-rutinoside)

3D MOL for HMDB0303786 (Vitexin 7-rutinoside)

3D SDF for HMDB0303786 (Vitexin 7-rutinoside)

3D-SDF for HMDB0303786 (Vitexin 7-rutinoside)

PDB for HMDB0303786 (Vitexin 7-rutinoside)

3D PDB for HMDB0303786 (Vitexin 7-rutinoside)

SMILES for HMDB0303786 (Vitexin 7-rutinoside)

INCHI for HMDB0303786 (Vitexin 7-rutinoside)

Structure for HMDB0303786 (Vitexin 7-rutinoside)

3D Structure for HMDB0303786 (Vitexin 7-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra