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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 04:09:20 UTC

Update Date

2021-09-23 04:09:21 UTC

HMDB ID

HMDB0301980

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vitexin 6''-O-malonyl 2''-O-xyloside

Description

Vitexin, also known as apigenin 8-C-glucoside or 8-glycosylapigenin, belongs to the class of organic compounds known as flavonoid 8-C-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Vitexin is also described as an apigenin flavone glucoside. Vitexin has been found in passion flower, chasteberry, bamboo leaves, millet and Hawthorn. Vitexin has shown a wide range of pharmacological effects, such as antioxidant, anti-cancer, anti-inflammatory, anti-hyperalgesic, and neuroprotective effects (PMID: 27693342 ). Vitexin has also been shown to directly inhibit thyroid peroxidase and potentially contributes to goiter (PMID: 1696490 ). It is sometimes called a goitrogen.

Structure

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


  Mrv1652309272007302D          

 31 34  0  0  0  0            999 V2000
 9998.383410000.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8115 9998.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2356 9998.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.805110002.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.383410003.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.669210002.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.238710001.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.238710003.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.811510004.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.236010000.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.521510000.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5215 9999.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2360 9999.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9505 9999.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.950510000.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.810510000.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.095910000.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0959 9999.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8104 9999.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.091410001.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.377110002.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.662510001.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.662510000.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.377010000.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.091510000.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.811510003.2803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.096910002.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.096910002.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.811510001.6301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.526110002.0426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.526110002.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 19 12  2  0  0  0  0
 15 23  1  0  0  0  0
 20  4  1  0  0  0  0
 13  3  2  0  0  0  0
 19  2  1  0  0  0  0
  1 17  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30  7  1  1  0  0  0
 31  8  1  6  0  0  0
 26  9  1  1  0  0  0
 27  5  1  6  0  0  0
 29 16  1  6  0  0  0
M  END

HMDB0301980
     RDKit          3D
Vitexin 6''-O-malonyl 2''-O-xyloside
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.9008   -3.9988    1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -2.8906    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.7850    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.5352    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    0.5877    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    1.8631   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    2.9246   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    2.7848   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    3.8450   -0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922    1.5369    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.4676    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.4485    0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -1.4439    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -1.2549    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    0.1318   -0.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9163    0.4460    0.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    1.5156    0.8309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2539    2.0095    2.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    1.0397    2.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    1.1418    0.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7693    2.2975   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    0.5574   -1.2999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5562   -0.3436   -1.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    0.0397   -1.3910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5446    0.6747   -2.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -2.3072    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -2.1503   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -3.5625    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -3.8136    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -5.0628    1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -2.7333    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -1.9072    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.9880   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    3.9229   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    4.0729   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    1.3212    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578   -0.4938    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    0.8275   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    2.3977    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    2.8835    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    2.3801    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    1.0030    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    0.4277    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    3.0571   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    1.4216   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -1.0652   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.0237   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    0.0369   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -2.9127    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -4.4132    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.4575    1.3140 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
 14 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 24 15  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  6
 17 39  1  6
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  1
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  6
 25 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END


  Mrv1652309272007302D          

 31 34  0  0  0  0            999 V2000
 9998.383410000.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8115 9998.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2356 9998.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.805110002.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.383410003.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.669210002.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.238710001.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.238710003.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.811510004.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.236010000.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.521510000.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5215 9999.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2360 9999.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9505 9999.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.950510000.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.810510000.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.095910000.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0959 9999.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8104 9999.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.091410001.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.377110002.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.662510001.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.662510000.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.377010000.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.091510000.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.811510003.2803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.096910002.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.096910002.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.811510001.6301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.526110002.0426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.526110002.8678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 19 12  2  0  0  0  0
 15 23  1  0  0  0  0
 20  4  1  0  0  0  0
 13  3  2  0  0  0  0
 19  2  1  0  0  0  0
  1 17  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30  7  1  1  0  0  0
 31  8  1  6  0  0  0
 26  9  1  1  0  0  0
 27  5  1  6  0  0  0
 29 16  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0301980

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1

> <INCHI_KEY>
SGEWCQFRYRRZDC-VPRICQMDSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.51851326617695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.05063177133333335

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.001064878830134

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.172757071127353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926292654134

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
106.03219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitexin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301980
     RDKit          3D
Vitexin 6''-O-malonyl 2''-O-xyloside
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.9008   -3.9988    1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -2.8906    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.7850    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.5352    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    0.5877    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    1.8631   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    2.9246   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    2.7848   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    3.8450   -0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922    1.5369    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.4676    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.4485    0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -1.4439    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -1.2549    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    0.1318   -0.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9163    0.4460    0.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    1.5156    0.8309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2539    2.0095    2.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    1.0397    2.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    1.1418    0.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7693    2.2975   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    0.5574   -1.2999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5562   -0.3436   -1.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    0.0397   -1.3910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5446    0.6747   -2.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -2.3072    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -2.1503   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -3.5625    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -3.8136    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -5.0628    1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -2.7333    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -1.9072    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.9880   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    3.9229   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    4.0729   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    1.3212    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578   -0.4938    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    0.8275   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    2.3977    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    2.8835    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    2.3801    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    1.0030    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    0.4277    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    3.0571   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    1.4216   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -1.0652   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.0237   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    0.0369   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -2.9127    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -4.4132    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.4575    1.3140 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
 14 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 24 15  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  6
 17 39  1  6
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  1
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  6
 25 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8663.6498668.167   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8666.3158663.530   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8668.9738663.530   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8675.6368670.472   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8663.6498672.789   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8662.3168672.019   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8668.9798669.711   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8668.9798672.789   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8666.3158674.328   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8668.9748668.160   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8667.6408667.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8667.6408665.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8668.9748665.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8670.3088665.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8670.3088667.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8666.3138668.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.9798667.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.9798665.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.3138665.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8674.3048669.707   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8672.9718670.477   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8671.6378669.707   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8671.6378668.167   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8672.9708667.397   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8674.3048668.167   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8666.3158672.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8664.9818672.020   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    8664.9818670.480   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8666.3158669.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8667.6498670.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8667.6498672.020   0.000  0.00  0.00           C+0
CONECT    1   17                                                            
CONECT    2   19                                                            
CONECT    3   13                                                            
CONECT    4   20                                                            
CONECT    5    6   27                                                       
CONECT    6    5                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   26                                                            
CONECT   10   11   15                                                       
CONECT   11   12   10   16                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14    3                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   23                                                  
CONECT   16   17   11   29                                                  
CONECT   17   16   18    1                                                  
CONECT   18   17   19                                                       
CONECT   19   18   12    2                                                  
CONECT   20   21   25    4                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   15                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   27   31    9                                                  
CONECT   27   26   28    5                                                  
CONECT   28   27   29                                                       
CONECT   29   30   28   16                                                  
CONECT   30   29   31    7                                                  
CONECT   31   26   30    8                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0301980
HETATM    1  O1  UNL     1       2.901  -3.999   1.146  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.421  -2.891   0.826  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.231  -1.785   0.655  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.722  -0.535   0.293  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.653   0.588   0.128  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.161   1.863  -0.181  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.042   2.925  -0.363  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.402   2.785  -0.255  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.313   3.845  -0.438  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.892   1.537   0.046  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.017   0.468   0.233  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.435  -0.448   0.123  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.634  -1.444   0.267  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.699  -1.255   0.042  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.245   0.132  -0.266  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.916   0.446   0.958  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.716   1.516   0.831  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.254   2.010   2.184  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.963   1.040   2.858  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.957   1.142   0.010  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.769   2.297  -0.143  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.575   0.557  -1.300  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.556  -0.344  -1.801  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.207   0.040  -1.391  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.545   0.675  -2.523  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.605  -2.307   0.171  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.956  -2.150  -0.034  1.00  0.00           O  
HETATM   28  C19 UNL     1      -1.166  -3.562   0.526  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.198  -3.814   0.767  1.00  0.00           C  
HETATM   30  O10 UNL     1       0.595  -5.063   1.112  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.066  -2.733   0.629  1.00  0.00           C  
HETATM   32  H1  UNL     1       4.284  -1.907   0.805  1.00  0.00           H  
HETATM   33  H2  UNL     1       2.112   1.988  -0.264  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.653   3.923  -0.597  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.709   4.073  -1.354  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.962   1.321   0.152  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.458  -0.494   0.464  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.422   0.828  -0.368  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.302   2.398   0.314  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.947   2.883   1.971  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.438   2.380   2.798  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.889   1.003   2.555  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.542   0.428   0.607  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.213   3.057  -0.459  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.682   1.422  -2.041  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.076  -1.065  -2.287  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.254  -1.024  -1.748  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.983   0.037  -2.986  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.591  -2.913   0.058  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.819  -4.413   0.641  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.426  -5.458   1.314  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4    4   32
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   10
CONECT    9   35
CONECT   10   11   11   36
CONECT   11   37
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   26
CONECT   15   16   24   38
CONECT   16   17
CONECT   17   18   20   39
CONECT   18   19   40   41
CONECT   19   42
CONECT   20   21   22   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   47
CONECT   25   48
CONECT   26   27   28   28
CONECT   27   49
CONECT   28   29   50
CONECT   29   30   31   31
CONECT   30   51
END

HMDB0301980
     RDKit          3D
Vitexin 6''-O-malonyl 2''-O-xyloside
 51 54  0  0  0  0  0  0  0  0999 V2000
    2.9008   -3.9988    1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -2.8906    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.7850    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.5352    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    0.5877    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    1.8631   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    2.9246   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    2.7848   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    3.8450   -0.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922    1.5369    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.4676    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.4485    0.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -1.4439    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990   -1.2549    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    0.1318   -0.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9163    0.4460    0.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    1.5156    0.8309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2539    2.0095    2.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    1.0397    2.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    1.1418    0.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7693    2.2975   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    0.5574   -1.2999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5562   -0.3436   -1.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072    0.0397   -1.3910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5446    0.6747   -2.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -2.3072    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -2.1503   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -3.5625    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -3.8136    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -5.0628    1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657   -2.7333    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -1.9072    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.9880   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    3.9229   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    4.0729   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    1.3212    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578   -0.4938    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    0.8275   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018    2.3977    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    2.8835    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    2.3801    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8885    1.0030    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    0.4277    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    3.0571   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    1.4216   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -1.0652   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.0237   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828    0.0369   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908   -2.9127    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -4.4132    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.4575    1.3140 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
 14 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 11  5  1  0
 31 13  1  0
 24 15  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 15 38  1  6
 17 39  1  6
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  1
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  6
 25 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Apigenin 8-C-glucoside	ChEBI
8-Glycosyl-apigenin	MeSH
8-Glycosylapigenin	MeSH
8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	PhytoBank
8-β-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	PhytoBank
5,7,4'-Trihydroxyflavone 8-C-beta-D-glucopyranoside	PhytoBank
5,7,4'-Trihydroxyflavone 8-C-β-D-glucopyranoside	PhytoBank
5,7,4’-Trihydroxyflavone 8-C-β-D-glucopyranoside	PhytoBank
8-C-Glucosylapigenin	PhytoBank
8-C-beta-D-Glucopyranosylapigenin	PhytoBank
8-C-β-D-Glucopyranosylapigenin	PhytoBank
Apigenin 8-C-beta-D-glucoside	PhytoBank
Apigenin 8-C-β-D-glucoside	PhytoBank
Apigenin 8-C-beta-glucopyranoside	PhytoBank
Apigenin 8-C-β-glucopyranoside	PhytoBank
Apigenin-8-C-beta-D-glucopyranoside	PhytoBank
Apigenin-8-C-β-D-glucopyranoside	PhytoBank
Orientoside	PhytoBank
Vitexina	PhytoBank
Vitexine	PhytoBank

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

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

Traditional Name

vitexin

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1

InChI Key

SGEWCQFRYRRZDC-VPRICQMDSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

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

Ontology

Not Available

Common beet (FooDB: FOOD00025)

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	0.36	ALOGPS
logP	-0.051	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.03 m³·mol⁻¹	ChemAxon
Polarizability	41.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	203.867	32859911
AllCCS	[M+H-H2O]+	201.169	32859911
AllCCS	[M+Na]+	207.067	32859911
AllCCS	[M+NH4]+	206.355	32859911
AllCCS	[M-H]-	202.277	32859911
AllCCS	[M+Na-2H]-	202.812	32859911
AllCCS	[M+HCOO]-	203.561	32859911
DeepCCS	[M+H]+	197.064	30932474
DeepCCS	[M-H]-	195.168	30932474
DeepCCS	[M-2H]-	228.41	30932474
DeepCCS	[M+Na]+	202.929	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vitexin 6''-O-malonyl 2''-O-xyloside,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3993.3	Semi standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3989.0	Standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4924.3	Standard polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3855.7	Semi standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3955.3	Standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4622.6	Standard polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1	3879.9	Semi standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1	3953.5	Standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1	4647.7	Standard polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3906.9	Semi standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3959.1	Standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4573.2	Standard polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1	3888.3	Semi standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1	3913.4	Standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1	4413.9	Standard polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,5TMS,isomer #18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3830.9	Semi standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,5TMS,isomer #18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3924.9	Standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,5TMS,isomer #18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4326.8	Standard polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1	3870.3	Semi standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1	3912.1	Standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1	4359.1	Standard polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1	3891.4	Semi standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1	3885.7	Standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C([C@@H]4O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3O2)C=C1	4169.5	Standard polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4655.3	Semi standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4663.2	Standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4998.7	Standard polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4784.8	Semi standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4779.4	Standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4814.8	Standard polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4722.1	Semi standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4803.4	Standard non polar	33892256
Vitexin 6''-O-malonyl 2''-O-xyloside,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4768.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside ESI-TOF 60V, Negative-QTOF	splash10-00lr-0980000000-a7106606775ccbb5f877	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside ESI-TOF 70V, Negative-QTOF	splash10-014i-0920000000-ff12e5d6160ba3267209	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside ESI-TOF 10V, Negative-QTOF	splash10-014i-0920000000-ff12e5d6160ba3267209	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside ESI-TOF 20V, Negative-QTOF	splash10-014i-0920000000-ff12e5d6160ba3267209	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside ESI-TOF 40V, Negative-QTOF	splash10-01q9-0096000000-5352d14a270cef7d0573	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside ESI-TOF 50V, Negative-QTOF	splash10-001i-0190000000-33aab7c5c534e3bd93d2	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside LC-ESI-QTOF 32V, positive-QTOF	splash10-001i-0189600000-fd0b1e9721d23e12d4c6	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside NA , positive-QTOF	splash10-001i-0048900000-f581534a320bf875bc5f	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside LC-ESI-QFT , positive-QTOF	splash10-02ai-0029400000-1abc6ec4a624fc7ffdbf	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside LC-ESI-QTOF 35V, positive-QTOF	splash10-03yj-0019400000-f245a00fa402ce62fbeb	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside LC-ESI-QTOF 10V, positive-QTOF	splash10-001i-0047900000-74b4b570ebb03db5e2d4	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside LC-ESI-QTOF 30V, positive-QTOF	splash10-03e9-0049000000-d0c10f5af6fd40c34bbf	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside LC-ESI-QTOF 50V, positive-QTOF	splash10-053r-0490000000-4f55f96dd316c01bf6b4	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside QTOF 20V, positive-QTOF	splash10-015a-0019700000-0c79eae7767fc558a318	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside QTOF 25V, positive-QTOF	splash10-03yj-0029200000-b9b5015bff3ee345cfae	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside QTOF 30V, positive-QTOF	splash10-03e9-0049000000-c5394c9b574d28534668	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside QTOF 35V, positive-QTOF	splash10-01q9-0098000000-6af859afe0807d2c5738	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside QTOF 40V, positive-QTOF	splash10-01q9-0095000000-70a6a6fd27047ca2c666	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside n/a 30V, positive-QTOF	splash10-014i-0009700000-98479ff8e0b88ae1ab79	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside 10V, Positive-QTOF	splash10-00lr-0001900000-958c99e5dd8f93cb7d84	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside 20V, Positive-QTOF	splash10-015a-4324900000-09b1bdaa3f1336b36f0a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside 40V, Positive-QTOF	splash10-000t-5194000000-bca39f308b9ddf54a00b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside 10V, Negative-QTOF	splash10-001i-1011900000-a6689e1e349d5b719f2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside 20V, Negative-QTOF	splash10-045c-9256700000-24a4b43d1cb46da46b7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 6''-O-malonyl 2''-O-xyloside 40V, Negative-QTOF	splash10-05mp-9262000000-72d91a652228e0bd5d48	2016-08-03	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Vitexin

METLIN ID

Not Available

PubChem Compound

5280441

PDB ID

Not Available

ChEBI ID

16954

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1667761

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

He M, Min JW, Kong WL, He XH, Li JX, Peng BW: A review on the pharmacological effects of vitexin and isovitexin. Fitoterapia. 2016 Dec;115:74-85. doi: 10.1016/j.fitote.2016.09.011. Epub 2016 Sep 28. [PubMed:27693342 ]
Gaitan E: Goitrogens in food and water. Annu Rev Nutr. 1990;10:21-39. doi: 10.1146/annurev.nu.10.070190.000321. [PubMed:1696490 ]

Showing metabocard for Vitexin 6''-O-malonyl 2''-O-xyloside (HMDB0301980)

MOL for HMDB0301980 (Vitexin 6''-O-malonyl 2''-O-xyloside)

3D MOL for HMDB0301980 (Vitexin 6''-O-malonyl 2''-O-xyloside)

3D SDF for HMDB0301980 (Vitexin 6''-O-malonyl 2''-O-xyloside)

3D-SDF for HMDB0301980 (Vitexin 6''-O-malonyl 2''-O-xyloside)

PDB for HMDB0301980 (Vitexin 6''-O-malonyl 2''-O-xyloside)

3D PDB for HMDB0301980 (Vitexin 6''-O-malonyl 2''-O-xyloside)

SMILES for HMDB0301980 (Vitexin 6''-O-malonyl 2''-O-xyloside)

INCHI for HMDB0301980 (Vitexin 6''-O-malonyl 2''-O-xyloside)

Structure for HMDB0301980 (Vitexin 6''-O-malonyl 2''-O-xyloside)

3D Structure for HMDB0301980 (Vitexin 6''-O-malonyl 2''-O-xyloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra