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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:27:00 UTC

Update Date

2021-09-23 18:27:00 UTC

HMDB ID

HMDB0302526

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vitexin 2''-xyloside

Description

8-[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review very few articles have been published on 8-[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one.

Structure

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

  Mrv0541 02241212532D          

 40 44  0  0  0  0            999 V2000
   -3.2705   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5561   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1271   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2705   -3.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2167   -0.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
  3 30  2  0  0  0  0
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 34 37  1  6  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0302526
     RDKit          3D
Vitexin 2''-xyloside
 68 72  0  0  0  0  0  0  0  0999 V2000
    4.7657    1.1445   -3.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241212532D          

 40 44  0  0  0  0            999 V2000
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  2  3  1  0  0  0  0
  3 30  2  0  0  0  0
 30  4  1  0  0  0  0
  6  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
 14 10  1  0  0  0  0
 10 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 23 22  1  0  0  0  0
 22 27  1  6  0  0  0
 24 23  1  0  0  0  0
 23 26  1  1  0  0  0
 24 25  1  0  0  0  0
 24 36  1  6  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  6  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302526

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)OC2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-7-15-19(33)21(35)25(40-26-22(36)20(34)16(8-28)39-26)24(38-15)18-12(31)5-11(30)17-13(32)6-14(37-23(17)18)9-1-3-10(29)4-2-9/h1-6,15-16,19-22,24-31,33-36H,7-8H2/t15-,16-,19-,20+,21+,22-,24?,25-,26+/m1/s1

> <INCHI_KEY>
BBUDILRMCLBZGM-AOGPCRGDSA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.4921

> <EXACT_MASS>
564.147905604

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
53.545807347363635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.1911324750000003

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.615094379331

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.198727014484249

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143482294141

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
132.48299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302526
     RDKit          3D
Vitexin 2''-xyloside
 68 72  0  0  0  0  0  0  0  0999 V2000
    4.7657    1.1445   -3.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    0.7590   -2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -0.5131   -2.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -0.9922   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -2.3540   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -3.1979   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -4.4648   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -4.9046    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150   -6.1540    0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -4.0596    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -2.8018    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -0.1940   -1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    1.0268   -1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    1.7795   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    1.2026   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    2.0914   -0.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    2.6997    0.2757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0732    3.7891    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    3.3419   -0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    3.2120    1.3283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8278    3.6349    2.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    2.0680    1.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1446    2.5132    1.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    0.9390    0.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5166    0.2005    1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -1.1220    1.3441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8872   -1.6982    0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -2.1881    0.5832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1214   -1.0430    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745   -1.4689    1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -2.7349    1.9664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0297   -2.5843    2.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -1.9173    2.4752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7564   -2.8444    2.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    3.0499   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    3.9361   -1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    3.5444   -2.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    2.7935   -3.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    3.3535   -3.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    1.5334   -2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -1.1089   -2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311   -2.9204   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271   -5.0824   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -6.4896    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -4.3752    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -2.1486    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    0.2525   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    1.9049    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347    4.2106    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    4.6257   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891    4.0936   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    4.0616    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    3.8174    3.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    1.7901    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    1.8310    2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    0.1963    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -1.3142    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -2.9722   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -0.5597   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096   -0.2840    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321   -2.0240    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -3.8073    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -2.6966    3.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -1.4401    3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -3.4458    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    4.8479   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    4.5615   -3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    3.1000   -4.3483 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
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 11  5  1  0
 40 13  1  0
 24 15  1  0
 33 26  1  0
  3 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 15 47  1  0
 17 48  1  1
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  6
 21 53  1  0
 22 54  1  1
 23 55  1  0
 24 56  1  6
 26 57  1  6
 28 58  1  6
 29 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  6
 32 63  1  0
 33 64  1  1
 34 65  1  0
 36 66  1  0
 37 67  1  0
 39 68  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  C   UNK     0      -6.105  -4.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.439  -3.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.439  -1.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.771  -1.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.771  -3.355   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.438  -4.125   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.438  -1.045   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.104  -1.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.104  -3.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.045   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.438  -5.665   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.772  -1.045   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -6.105  -5.665   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.563  -1.815   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.770   0.495   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.563   1.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.897   0.495   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.897  -1.045   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.231   1.265   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.771   1.265   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.771   2.805   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.105   3.575   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.439   2.805   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.439   1.265   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.105   0.495   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.772   3.575   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.105   5.115   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.438   3.575   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.438   5.115   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.105  -1.045   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -11.483   0.924   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -12.729   0.019   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.253  -1.445   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.713  -1.445   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.237   0.019   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.772   0.495   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.808  -2.691   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -13.158  -2.691   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -14.193   0.495   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -15.338  -0.536   0.000  0.00  0.00           O+0
CONECT    1    2    5   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2   30   12                                                  
CONECT    4   30    5    7                                                  
CONECT    5    1    6    4                                                  
CONECT    6    5    9   11                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    6    8                                                       
CONECT   10    8   14   15                                                  
CONECT   11    6                                                            
CONECT   12    3                                                            
CONECT   13    1                                                            
CONECT   14   10   18                                                       
CONECT   15   10   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   14   17                                                       
CONECT   19   17                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25   36                                                  
CONECT   25   20   24   30                                                  
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28   21   29                                                       
CONECT   29   28                                                            
CONECT   30    3    4   25                                                  
CONECT   31   32   35                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   31   34   36                                                  
CONECT   36   24   35                                                       
CONECT   37   34                                                            
CONECT   38   33                                                            
CONECT   39   32   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0302526
HETATM    1  O1  UNL     1       4.766   1.144  -3.701  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.845   0.759  -2.927  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.943  -0.513  -2.397  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.947  -0.992  -1.538  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.146  -2.354  -1.017  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.068  -3.198  -1.547  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.287  -4.465  -0.977  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.595  -4.905   0.119  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.815  -6.154   0.675  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.656  -4.060   0.666  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.454  -2.802   0.085  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.966  -0.194  -1.283  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.774   1.027  -1.727  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.651   1.779  -1.352  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.451   1.203  -0.631  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.545   2.091  -0.799  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.055   2.700   0.276  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.073   3.789   0.059  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.224   3.342  -0.599  1.00  0.00           O  
HETATM   20  C15 UNL     1      -1.088   3.212   1.328  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.828   3.635   2.426  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.194   2.068   1.749  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.145   2.513   1.823  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.363   0.939   0.844  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.517   0.200   1.199  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.316  -1.122   1.344  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.887  -1.698   0.165  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.120  -2.188   0.583  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.121  -1.043   0.660  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.375  -1.469   1.030  1.00  0.00           O  
HETATM   31  C21 UNL     1      -2.924  -2.735   1.966  1.00  0.00           C  
HETATM   32  O11 UNL     1      -4.030  -2.584   2.798  1.00  0.00           O  
HETATM   33  C22 UNL     1      -1.756  -1.917   2.475  1.00  0.00           C  
HETATM   34  O12 UNL     1      -0.756  -2.844   2.852  1.00  0.00           O  
HETATM   35  C23 UNL     1       0.591   3.050  -1.892  1.00  0.00           C  
HETATM   36  O13 UNL     1      -0.458   3.936  -1.644  1.00  0.00           O  
HETATM   37  C24 UNL     1       1.552   3.544  -2.733  1.00  0.00           C  
HETATM   38  C25 UNL     1       2.672   2.794  -3.108  1.00  0.00           C  
HETATM   39  O14 UNL     1       3.587   3.353  -3.949  1.00  0.00           O  
HETATM   40  C26 UNL     1       2.758   1.533  -2.590  1.00  0.00           C  
HETATM   41  H1  UNL     1       4.804  -1.109  -2.654  1.00  0.00           H  
HETATM   42  H2  UNL     1       4.631  -2.920  -2.430  1.00  0.00           H  
HETATM   43  H3  UNL     1       5.027  -5.082  -1.431  1.00  0.00           H  
HETATM   44  H4  UNL     1       3.316  -6.490   1.476  1.00  0.00           H  
HETATM   45  H5  UNL     1       2.089  -4.375   1.532  1.00  0.00           H  
HETATM   46  H6  UNL     1       1.730  -2.149   0.541  1.00  0.00           H  
HETATM   47  H7  UNL     1      -0.768   0.253  -1.136  1.00  0.00           H  
HETATM   48  H8  UNL     1      -2.676   1.905   0.836  1.00  0.00           H  
HETATM   49  H9  UNL     1      -3.335   4.211   1.071  1.00  0.00           H  
HETATM   50  H10 UNL     1      -2.647   4.626  -0.490  1.00  0.00           H  
HETATM   51  H11 UNL     1      -4.889   4.094  -0.624  1.00  0.00           H  
HETATM   52  H12 UNL     1      -0.501   4.062   0.974  1.00  0.00           H  
HETATM   53  H13 UNL     1      -1.318   3.817   3.231  1.00  0.00           H  
HETATM   54  H14 UNL     1      -0.444   1.790   2.812  1.00  0.00           H  
HETATM   55  H15 UNL     1       1.634   1.831   2.380  1.00  0.00           H  
HETATM   56  H16 UNL     1       0.460   0.196   1.026  1.00  0.00           H  
HETATM   57  H17 UNL     1      -0.217  -1.314   1.156  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.535  -2.972  -0.065  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.170  -0.560  -0.335  1.00  0.00           H  
HETATM   60  H20 UNL     1      -3.810  -0.284   1.415  1.00  0.00           H  
HETATM   61  H21 UNL     1      -5.832  -2.024   0.340  1.00  0.00           H  
HETATM   62  H22 UNL     1      -2.657  -3.807   1.937  1.00  0.00           H  
HETATM   63  H23 UNL     1      -3.765  -2.697   3.748  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.065  -1.440   3.413  1.00  0.00           H  
HETATM   65  H25 UNL     1      -0.583  -3.446   2.105  1.00  0.00           H  
HETATM   66  H26 UNL     1      -0.512   4.848  -2.034  1.00  0.00           H  
HETATM   67  H27 UNL     1       1.488   4.561  -3.161  1.00  0.00           H  
HETATM   68  H28 UNL     1       4.408   3.100  -4.348  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   40
CONECT    3    4    4   41
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   42
CONECT    7    8    8   43
CONECT    8    9   10
CONECT    9   44
CONECT   10   11   11   45
CONECT   11   46
CONECT   12   13
CONECT   13   14   14   40
CONECT   14   15   35
CONECT   15   16   24   47
CONECT   16   17
CONECT   17   18   20   48
CONECT   18   19   49   50
CONECT   19   51
CONECT   20   21   22   52
CONECT   21   53
CONECT   22   23   24   54
CONECT   23   55
CONECT   24   25   56
CONECT   25   26
CONECT   26   27   33   57
CONECT   27   28
CONECT   28   29   31   58
CONECT   29   30   59   60
CONECT   30   61
CONECT   31   32   33   62
CONECT   32   63
CONECT   33   34   64
CONECT   34   65
CONECT   35   36   37   37
CONECT   36   66
CONECT   37   38   67
CONECT   38   39   40   40
CONECT   39   68
END

HMDB0302526
     RDKit          3D
Vitexin 2''-xyloside
 68 72  0  0  0  0  0  0  0  0999 V2000
    4.7657    1.1445   -3.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    0.7590   -2.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -0.5131   -2.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -0.9922   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -2.3540   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -3.1979   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -4.4648   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -4.9046    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150   -6.1540    0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -4.0596    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -2.8018    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -0.1940   -1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    1.0268   -1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    1.7795   -1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    1.2026   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    2.0914   -0.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    2.6997    0.2757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0732    3.7891    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    3.3419   -0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    3.2120    1.3283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8278    3.6349    2.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    2.0680    1.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1446    2.5132    1.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    0.9390    0.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5166    0.2005    1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -1.1220    1.3441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8872   -1.6982    0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -2.1881    0.5832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1214   -1.0430    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745   -1.4689    1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -2.7349    1.9664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0297   -2.5843    2.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -1.9173    2.4752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7564   -2.8444    2.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    3.0499   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    3.9361   -1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    3.5444   -2.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    2.7935   -3.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    3.3535   -3.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    1.5334   -2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -1.1089   -2.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311   -2.9204   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271   -5.0824   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -6.4896    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -4.3752    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -2.1486    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    0.2525   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    1.9049    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347    4.2106    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    4.6257   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891    4.0936   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    4.0616    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181    3.8174    3.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    1.7901    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    1.8310    2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    0.1963    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -1.3142    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -2.9722   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -0.5597   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096   -0.2840    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321   -2.0240    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -3.8073    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -2.6966    3.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -1.4401    3.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -3.4458    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    4.8479   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    4.5615   -3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    3.1000   -4.3483 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
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40  2  1  0
 11  5  1  0
 40 13  1  0
 24 15  1  0
 33 26  1  0
  3 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 15 47  1  0
 17 48  1  1
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  6
 21 53  1  0
 22 54  1  1
 23 55  1  0
 24 56  1  6
 26 57  1  6
 28 58  1  6
 29 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  6
 32 63  1  0
 33 64  1  1
 34 65  1  0
 36 66  1  0
 37 67  1  0
 39 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₄

Average Molecular Weight

564.4921

Monoisotopic Molecular Weight

564.147905604

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)OC2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H28O14/c27-7-15-19(33)21(35)25(40-26-22(36)20(34)16(8-28)39-26)24(38-15)18-12(31)5-11(30)17-13(32)6-14(37-23(17)18)9-1-3-10(29)4-2-9/h1-6,15-16,19-22,24-31,33-36H,7-8H2/t15-,16-,19-,20+,21+,22-,24?,25-,26+/m1/s1

InChI Key

BBUDILRMCLBZGM-AOGPCRGDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302526)

Food

Fruit

Citrus

Lemon (FooDB: FOOD00054)

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	-0.33	ALOGPS
logP	-1.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.48 m³·mol⁻¹	ChemAxon
Polarizability	53.55 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]+	228.827	32859911
AllCCS	[M+H-H2O]+	227.153	32859911
AllCCS	[M+Na]+	230.781	32859911
AllCCS	[M+NH4]+	230.349	32859911
AllCCS	[M-H]-	227.329	32859911
AllCCS	[M+Na-2H]-	229.326	32859911
AllCCS	[M+HCOO]-	231.671	32859911
DeepCCS	[M+H]+	213.259	30932474
DeepCCS	[M-H]-	211.258	30932474
DeepCCS	[M-2H]-	244.99	30932474
DeepCCS	[M+Na]+	219.249	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 2''-xyloside 10V, Positive-QTOF	splash10-015a-0100970000-a47370b7bbd3b9c9c4a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 2''-xyloside 20V, Positive-QTOF	splash10-0159-0200910000-2693676650f2ced95f24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 2''-xyloside 40V, Positive-QTOF	splash10-05nb-2497500000-afbb779ca56bfa7b31aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 2''-xyloside 10V, Negative-QTOF	splash10-03di-1110690000-d3ea5bc4c995c678fbea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 2''-xyloside 20V, Negative-QTOF	splash10-001m-4813930000-421b183031b1ca438e5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 2''-xyloside 40V, Negative-QTOF	splash10-01pn-3925200000-7ef7f46d9d0196808eab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 2''-xyloside 10V, Positive-QTOF	splash10-014i-0000090000-2b44d7c7097dece6794d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 2''-xyloside 20V, Positive-QTOF	splash10-014i-0000090000-2b44d7c7097dece6794d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 2''-xyloside 40V, Positive-QTOF	splash10-00kb-0600960000-134fe102fa16f9528311	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 2''-xyloside 10V, Negative-QTOF	splash10-03di-0000090000-7dac33c1867ebf2369b9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 2''-xyloside 20V, Negative-QTOF	splash10-03di-0000090000-5d8a4e28f213bae4d138	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 2''-xyloside 40V, Negative-QTOF	splash10-0a4j-0900630000-d29e083ca2321a32cc9a	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

FDB004985

KNApSAcK ID

Not Available

Chemspider ID

59696342

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 2''-xyloside (HMDB0302526)

MOL for HMDB0302526 (Vitexin 2''-xyloside)

3D MOL for HMDB0302526 (Vitexin 2''-xyloside)

3D SDF for HMDB0302526 (Vitexin 2''-xyloside)

3D-SDF for HMDB0302526 (Vitexin 2''-xyloside)

PDB for HMDB0302526 (Vitexin 2''-xyloside)

3D PDB for HMDB0302526 (Vitexin 2''-xyloside)

SMILES for HMDB0302526 (Vitexin 2''-xyloside)

INCHI for HMDB0302526 (Vitexin 2''-xyloside)

Structure for HMDB0302526 (Vitexin 2''-xyloside)

3D Structure for HMDB0302526 (Vitexin 2''-xyloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra