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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:48:37 UTC

Update Date

2022-09-22 17:44:27 UTC

HMDB ID

HMDB0259864

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vitexin-4''-o-glucoside

Description

8-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position. Based on a literature review very few articles have been published on 8-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vitexin-4''-o-glucoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vitexin-4''-o-glucoside is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004191515562D          

 43 47  0  0  0  0            999 V2000
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
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  5 38  1  0  0  0  0
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 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0259864
     RDKit          3D
Vitexin-4''-o-glucoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    4.9507    1.0301   -3.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.8727   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    1.6181   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    1.4459   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    2.2399    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    3.1694    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    3.9307    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    3.7369    2.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    4.5005    3.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    2.8070    2.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    2.0684    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.5566   -1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0774   -0.8153   -4.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6638    2.3358   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8939   -0.2050   -5.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 44  1  0
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 37 70  1  0
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 40 72  1  0
 42 73  1  0
M  END


  Mrv1533004191515562D          

 43 47  0  0  0  0            999 V2000
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 24 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259864

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-15-18(34)20(36)22(38)26(40-15)43-25-21(37)19(35)16(8-29)41-27(25)42-23-13(33)5-11(31)17-12(32)6-14(39-24(17)23)9-1-3-10(30)4-2-9/h1-6,15-16,18-22,25-31,33-38H,7-8H2

> <INCHI_KEY>
FHPGRJSWCJSVEN-UHFFFAOYSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.521

> <EXACT_MASS>
610.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.77493735380367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.6357799270000009

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.360838804677988

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.95601220571256

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
139.45250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259864
     RDKit          3D
Vitexin-4''-o-glucoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    4.9507    1.0301   -3.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.8727   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    1.6181   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    1.4459   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    2.2399    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    3.1694    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    3.9307    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    3.7369    2.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    4.5005    3.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    2.8070    2.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    2.0684    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.5566   -1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.1838   -2.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -1.0895   -2.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.3010   -1.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -2.2158   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -3.4552   -1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714   -4.4586   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -5.0460   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -5.5446   -1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -4.0113    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -3.5073    1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -2.8680    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -3.2139    0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -1.7208    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.9724    0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    0.3070    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    0.5420    1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    1.5683    2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502    1.8674    3.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853    2.2667    2.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    2.8181    1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    3.8565    1.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816    2.6267    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    3.7021   -0.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    1.3799   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    0.9714   -1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -1.8554   -3.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -2.7881   -3.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -1.7251   -4.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -0.8153   -4.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -0.7234   -5.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -0.0457   -3.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    2.3358   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    3.3940    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    4.6702    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    5.1835    4.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    2.6642    3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.3487    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -2.4546   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -5.2973   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -4.3130   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -5.8791    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -6.1945   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -4.8687    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -2.9143    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -2.5559    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -3.6136    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -1.1735    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.3806    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.2307    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395    2.6939    3.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    1.0102    3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949    1.5078    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    3.1354    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    4.6717    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463    2.6493   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    3.5409   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    1.5706   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409    0.8010   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -3.3295   -4.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -2.3307   -5.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -0.2050   -5.2281 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
  4 12  1  0
 12 13  1  0
 13 14  2  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
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 14 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43  2  1  0
 11  5  1  0
 43 13  1  0
 25 16  1  0
 36 27  1  0
  3 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   18   24                                                  
CONECT   31   28   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38    5   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    3   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0259864
HETATM    1  O1  UNL     1       4.951   1.030  -3.563  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.984   0.873  -2.807  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.855   1.618  -1.636  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.782   1.446  -0.794  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.683   2.240   0.417  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.618   3.169   0.750  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.514   3.931   1.925  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.445   3.737   2.761  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.341   4.501   3.939  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.496   2.807   2.442  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.622   2.068   1.276  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.860   0.557  -1.106  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.926  -0.184  -2.207  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.922  -1.090  -2.460  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.159  -1.301  -1.667  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.248  -2.216  -0.608  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.755  -3.455  -1.042  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.571  -4.459  -0.141  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.823  -5.046  -0.393  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.913  -5.545  -1.692  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.597  -4.011   1.299  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.651  -3.507   1.716  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.574  -2.868   1.405  1.00  0.00           C  
HETATM   24  O8  UNL     1      -2.843  -3.214   0.959  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.989  -1.721   0.592  1.00  0.00           C  
HETATM   26  O9  UNL     1      -2.065  -0.972   0.136  1.00  0.00           O  
HETATM   27  C18 UNL     1      -2.147   0.307   0.642  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.257   0.542   1.405  1.00  0.00           O  
HETATM   29  C19 UNL     1      -2.990   1.568   2.319  1.00  0.00           C  
HETATM   30  C20 UNL     1      -4.150   1.867   3.220  1.00  0.00           C  
HETATM   31  O11 UNL     1      -5.285   2.267   2.506  1.00  0.00           O  
HETATM   32  C21 UNL     1      -2.538   2.818   1.588  1.00  0.00           C  
HETATM   33  O12 UNL     1      -3.395   3.857   1.946  1.00  0.00           O  
HETATM   34  C22 UNL     1      -2.682   2.627   0.088  1.00  0.00           C  
HETATM   35  O13 UNL     1      -2.078   3.702  -0.584  1.00  0.00           O  
HETATM   36  C23 UNL     1      -1.983   1.380  -0.383  1.00  0.00           C  
HETATM   37  O14 UNL     1      -2.694   0.971  -1.541  1.00  0.00           O  
HETATM   38  C24 UNL     1       1.004  -1.855  -3.611  1.00  0.00           C  
HETATM   39  O15 UNL     1       0.005  -2.788  -3.906  1.00  0.00           O  
HETATM   40  C25 UNL     1       2.047  -1.725  -4.480  1.00  0.00           C  
HETATM   41  C26 UNL     1       3.077  -0.815  -4.249  1.00  0.00           C  
HETATM   42  O16 UNL     1       4.100  -0.723  -5.151  1.00  0.00           O  
HETATM   43  C27 UNL     1       2.999  -0.046  -3.096  1.00  0.00           C  
HETATM   44  H1  UNL     1       4.664   2.336  -1.449  1.00  0.00           H  
HETATM   45  H2  UNL     1       4.486   3.394   0.165  1.00  0.00           H  
HETATM   46  H3  UNL     1       4.249   4.670   2.200  1.00  0.00           H  
HETATM   47  H4  UNL     1       3.053   5.184   4.160  1.00  0.00           H  
HETATM   48  H5  UNL     1       0.661   2.664   3.106  1.00  0.00           H  
HETATM   49  H6  UNL     1       0.850   1.349   1.069  1.00  0.00           H  
HETATM   50  H7  UNL     1       0.793  -2.455  -0.319  1.00  0.00           H  
HETATM   51  H8  UNL     1      -1.291  -5.297  -0.242  1.00  0.00           H  
HETATM   52  H9  UNL     1       1.619  -4.313  -0.191  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.950  -5.879   0.333  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.173  -6.195  -1.807  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.893  -4.869   1.952  1.00  0.00           H  
HETATM   56  H13 UNL     1       0.569  -2.914   2.481  1.00  0.00           H  
HETATM   57  H14 UNL     1      -1.655  -2.556   2.441  1.00  0.00           H  
HETATM   58  H15 UNL     1      -2.838  -3.614   0.047  1.00  0.00           H  
HETATM   59  H16 UNL     1      -0.335  -1.173   1.257  1.00  0.00           H  
HETATM   60  H17 UNL     1      -1.267   0.381   1.348  1.00  0.00           H  
HETATM   61  H18 UNL     1      -2.138   1.231   2.937  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.939   2.694   3.929  1.00  0.00           H  
HETATM   63  H20 UNL     1      -4.456   1.010   3.838  1.00  0.00           H  
HETATM   64  H21 UNL     1      -5.895   1.508   2.331  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.521   3.135   1.885  1.00  0.00           H  
HETATM   66  H23 UNL     1      -3.245   4.672   1.397  1.00  0.00           H  
HETATM   67  H24 UNL     1      -3.746   2.649  -0.209  1.00  0.00           H  
HETATM   68  H25 UNL     1      -2.003   3.541  -1.538  1.00  0.00           H  
HETATM   69  H26 UNL     1      -0.918   1.571  -0.646  1.00  0.00           H  
HETATM   70  H27 UNL     1      -3.641   0.801  -1.320  1.00  0.00           H  
HETATM   71  H28 UNL     1       0.091  -3.330  -4.749  1.00  0.00           H  
HETATM   72  H29 UNL     1       2.116  -2.331  -5.394  1.00  0.00           H  
HETATM   73  H30 UNL     1       4.894  -0.205  -5.228  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   43
CONECT    3    4    4   44
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   10
CONECT    9   47
CONECT   10   11   11   48
CONECT   11   49
CONECT   12   13
CONECT   13   14   14   43
CONECT   14   15   38
CONECT   15   16
CONECT   16   17   25   50
CONECT   17   18
CONECT   18   19   21   51
CONECT   19   20   52   53
CONECT   20   54
CONECT   21   22   23   55
CONECT   22   56
CONECT   23   24   25   57
CONECT   24   58
CONECT   25   26   59
CONECT   26   27
CONECT   27   28   36   60
CONECT   28   29
CONECT   29   30   32   61
CONECT   30   31   62   63
CONECT   31   64
CONECT   32   33   34   65
CONECT   33   66
CONECT   34   35   36   67
CONECT   35   68
CONECT   36   37   69
CONECT   37   70
CONECT   38   39   40   40
CONECT   39   71
CONECT   40   41   72
CONECT   41   42   43   43
CONECT   42   73
END

HMDB0259864
     RDKit          3D
Vitexin-4''-o-glucoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    4.9507    1.0301   -3.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.8727   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    1.6181   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    1.4459   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    2.2399    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    3.1694    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    3.9307    1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    3.7369    2.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    4.5005    3.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4957    2.8070    2.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    2.0684    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598    0.5566   -1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.1838   -2.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -1.0895   -2.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -1.3010   -1.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -2.2158   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -3.4552   -1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714   -4.4586   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -5.0460   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -5.5446   -1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -4.0113    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513   -3.5073    1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -2.8680    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -3.2139    0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -1.7208    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.9724    0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    0.3070    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    0.5420    1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    1.5683    2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502    1.8674    3.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853    2.2667    2.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    2.8181    1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    3.8565    1.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816    2.6267    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    3.7021   -0.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    1.3799   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    0.9714   -1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -1.8554   -3.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -2.7881   -3.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471   -1.7251   -4.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -0.8153   -4.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0996   -0.7234   -5.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -0.0457   -3.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    2.3358   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    3.3940    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    4.6702    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    5.1835    4.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    2.6642    3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.3487    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -2.4546   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -5.2973   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -4.3130   -0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -5.8791    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -6.1945   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -4.8687    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -2.9143    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -2.5559    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -3.6136    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -1.1735    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.3806    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.2307    2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395    2.6939    3.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    1.0102    3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949    1.5078    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    3.1354    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    4.6717    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463    2.6493   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    3.5409   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    1.5706   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409    0.8010   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -3.3295   -4.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -2.3307   -5.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -0.2050   -5.2281 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
  4 12  1  0
 12 13  1  0
 13 14  2  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
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 14 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43  2  1  0
 11  5  1  0
 43 13  1  0
 25 16  1  0
 36 27  1  0
  3 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₆

Average Molecular Weight

610.521

Monoisotopic Molecular Weight

610.153384886

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O16/c28-7-15-18(34)20(36)22(38)26(40-15)43-25-21(37)19(35)16(8-29)41-27(25)42-23-13(33)5-11(31)17-12(32)6-14(39-24(17)23)9-1-3-10(30)4-2-9/h1-6,15-16,18-22,25-31,33-38H,7-8H2

InChI Key

FHPGRJSWCJSVEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-8-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.59	ALOGPS
logP	-1.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.45 m³·mol⁻¹	ChemAxon
Polarizability	57.77 Å³	ChemAxon
Number of Rings	5	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]+	231.344	32859911
AllCCS	[M+H-H2O]+	230.135	32859911
AllCCS	[M+Na]+	232.733	32859911
AllCCS	[M+NH4]+	232.428	32859911
AllCCS	[M-H]-	226.685	32859911
AllCCS	[M+Na-2H]-	228.812	32859911
AllCCS	[M+HCOO]-	231.288	32859911
DeepCCS	[M+H]+	227.589	30932474
DeepCCS	[M-H]-	225.267	30932474
DeepCCS	[M-2H]-	258.507	30932474
DeepCCS	[M+Na]+	233.434	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.25 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2244 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1553.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	95.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	328.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	370.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	985.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	640.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	188.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1186.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	230.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	265.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	511.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	534.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	373.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vitexin-4''-o-glucoside	OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	5737.9	Standard polar	33892256
Vitexin-4''-o-glucoside	OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	5445.0	Standard non polar	33892256
Vitexin-4''-o-glucoside	OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	5838.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vitexin-4''-o-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5579.8	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5032.4	Standard non polar	33892256
Vitexin-4''-o-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	8406.1	Standard polar	33892256
Vitexin-4''-o-glucoside,2TMS,isomer #17	C[Si](C)(C)OC1C(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C)OC(CO)C(O)C1O	5592.3	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,2TMS,isomer #17	C[Si](C)(C)OC1C(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C)OC(CO)C(O)C1O	4967.7	Standard non polar	33892256
Vitexin-4''-o-glucoside,2TMS,isomer #17	C[Si](C)(C)OC1C(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C)OC(CO)C(O)C1O	8279.5	Standard polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5442.5	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4965.8	Standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	7519.2	Standard polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5457.6	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4935.2	Standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	7529.2	Standard polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1	5487.2	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1	4955.9	Standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1	7421.5	Standard polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #41	C[Si](C)(C)OC1C(CO)OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	5473.6	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #41	C[Si](C)(C)OC1C(CO)OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	4881.7	Standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #41	C[Si](C)(C)OC1C(CO)OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	7406.9	Standard polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #42	C[Si](C)(C)OC1C(O)C(CO)OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	5450.6	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #42	C[Si](C)(C)OC1C(O)C(CO)OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4872.0	Standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #42	C[Si](C)(C)OC1C(O)C(CO)OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	7400.1	Standard polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #43	C[Si](C)(C)OC1C(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	5471.2	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #43	C[Si](C)(C)OC1C(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	4892.0	Standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #43	C[Si](C)(C)OC1C(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O	7433.8	Standard polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5441.3	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4961.6	Standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	7590.4	Standard polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #56	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5411.9	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #56	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4947.2	Standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #56	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	7583.3	Standard polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #57	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5431.9	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #57	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4972.3	Standard non polar	33892256
Vitexin-4''-o-glucoside,3TMS,isomer #57	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	7618.2	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #100	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1	5317.0	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #100	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1	4892.7	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #100	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C3O2)C=C1	6903.6	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #101	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	5279.7	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #101	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	4870.1	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #101	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C3O2)C=C1	6908.1	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #102	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	5301.7	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #102	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	4903.5	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #102	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C3O2)C=C1	6923.8	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #103	C[Si](C)(C)OC1C(CO)OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5262.8	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #103	C[Si](C)(C)OC1C(CO)OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4835.7	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #103	C[Si](C)(C)OC1C(CO)OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	6867.6	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #131	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5253.8	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #131	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4866.0	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #131	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6975.6	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #132	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5250.2	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #132	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4899.9	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #132	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	7027.1	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #134	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5251.8	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #134	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4877.7	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #134	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	7001.6	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5289.0	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4952.3	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	7010.5	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5241.6	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4957.5	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	7037.1	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #55	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5294.5	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #55	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4971.6	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #55	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	6982.4	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #65	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5309.0	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #65	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	4982.1	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #65	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	6981.2	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #75	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5249.4	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #75	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4901.6	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #75	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	6949.4	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #76	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5236.5	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #76	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4886.8	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #76	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	6931.4	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #77	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5271.4	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #77	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4896.8	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #77	C[Si](C)(C)OCC1OC(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	6929.3	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #92	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1	5355.2	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #92	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1	4945.8	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #92	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1	6977.5	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #96	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5281.3	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #96	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4875.7	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #96	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6952.7	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #97	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5241.6	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #97	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4856.9	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #97	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6956.5	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #98	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5261.4	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #98	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4886.3	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #98	C[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	6975.2	Standard polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #99	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1	5311.6	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #99	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1	4948.4	Standard non polar	33892256
Vitexin-4''-o-glucoside,4TMS,isomer #99	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(CO)C(O)C(O)C4O)=C3O2)C=C1	7000.6	Standard polar	33892256
Vitexin-4''-o-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(CO)C(O)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5940.3	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(CO)C(O)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5467.2	Standard non polar	33892256
Vitexin-4''-o-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OC(CO)C(O)C(O)C2O)C2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	7931.0	Standard polar	33892256
Vitexin-4''-o-glucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	5928.4	Semi standard non polar	33892256
Vitexin-4''-o-glucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	5404.1	Standard non polar	33892256
Vitexin-4''-o-glucoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(OC2C(OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C=C3)=CC4=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	7853.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitexin-4''-o-glucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4703999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5793821

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Vitexin-4''-o-glucoside (HMDB0259864)

MOL for HMDB0259864 (Vitexin-4''-o-glucoside)

3D MOL for HMDB0259864 (Vitexin-4''-o-glucoside)

3D SDF for HMDB0259864 (Vitexin-4''-o-glucoside)

3D-SDF for HMDB0259864 (Vitexin-4''-o-glucoside)

PDB for HMDB0259864 (Vitexin-4''-o-glucoside)

3D PDB for HMDB0259864 (Vitexin-4''-o-glucoside)

SMILES for HMDB0259864 (Vitexin-4''-o-glucoside)

INCHI for HMDB0259864 (Vitexin-4''-o-glucoside)

Structure for HMDB0259864 (Vitexin-4''-o-glucoside)

3D Structure for HMDB0259864 (Vitexin-4''-o-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra