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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:48:10 UTC

Update Date

2021-09-26 23:17:41 UTC

HMDB ID

HMDB0259858

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vitexin

Description

Vitexin 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 has been detected, but not quantified in, several different foods, such as teffs (Eragrostis tef), prairie turnips (Pediomelum esculentum), cocoa beans (Theobroma cacao), green tea, and red rice (Oryza rufipogon). This could make vitexin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Vitexin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vitexin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vitexin 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


  Mrv1652309131713002D          

 31 34  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0259858
     RDKit          3D
Vitexin
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.0983   -3.4635    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -2.5621    1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -1.2655    1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -0.2401    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    1.0965    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    2.1193    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    3.3951    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    3.6850    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949    4.9411    0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    2.6802    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718    1.4393    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -0.5468    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -1.7688    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -1.8771   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -0.7550   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.4542   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    0.9579   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    2.1662    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    2.7213    0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    0.9374   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043    0.0496   -1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852    0.5077   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    1.6494   -3.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -0.6054   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -1.7883   -2.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -3.1699   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -3.4679   -0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -4.2161    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -4.0761    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -5.1161    1.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -2.8177    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -1.0489    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    1.9635   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    4.2075   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124    5.1847    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473    2.9250    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615    0.6837    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.0843   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    0.1331    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    2.9957    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    1.9286    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    2.4338    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    1.9320   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799   -0.0990   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.1172   -3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    2.3463   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -0.1778   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -2.0207   -3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -2.8936   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -5.2386    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -5.3520    2.1965 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  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END


  Mrv1652309131713002D          

 31 34  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259858

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)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

> <INCHI_KEY>
SGEWCQFRYRRZDC-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.41600714994814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[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>
8.00106487883013

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.172757071127353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926292654134

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
106.03219999999996

> <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

$$$$

HMDB0259858
     RDKit          3D
Vitexin
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.0983   -3.4635    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -2.5621    1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -1.2655    1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -0.2401    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    1.0965    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    2.1193    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    3.3951    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    3.6850    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949    4.9411    0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    2.6802    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718    1.4393    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -0.5468    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -1.7688    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -1.8771   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -0.7550   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.4542   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    0.9579   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    2.1662    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    2.7213    0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    0.9374   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043    0.0496   -1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852    0.5077   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    1.6494   -3.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -0.6054   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -1.7883   -2.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -3.1699   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -3.4679   -0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -4.2161    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -4.0761    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -5.1161    1.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -2.8177    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -1.0489    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    1.9635   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    4.2075   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124    5.1847    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473    2.9250    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615    0.6837    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.0843   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    0.1331    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    2.9957    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    1.9286    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    2.4338    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    1.9320   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799   -0.0990   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.1172   -3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    2.3463   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -0.1778   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -2.0207   -3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -2.8936   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -5.2386    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -5.3520    2.1965 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  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

HEADER    PROTEIN                                 13-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-17         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   10   11                                                       
CONECT    6   12   13                                                       
CONECT    7   14   22                                                       
CONECT    8    1    2   13                                                  
CONECT    9    3    4   23                                                  
CONECT   10    5   15   24                                                  
CONECT   11    5   16   25                                                  
CONECT   12    6   15   26                                                  
CONECT   13    6    8   30                                                  
CONECT   14    7   17   31                                                  
CONECT   15   10   12   20                                                  
CONECT   16   11   20   21                                                  
CONECT   17   14   18   27                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   21   29                                                  
CONECT   20   15   16   30                                                  
CONECT   21   16   19   31                                                  
CONECT   22    7                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   13   20                                                       
CONECT   31   14   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0259858
HETATM    1  O1  UNL     1      -3.098  -3.463   2.322  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.450  -2.562   1.729  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.935  -1.266   1.654  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.249  -0.240   1.014  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.825   1.097   0.964  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.109   2.119   0.325  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.676   3.395   0.175  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.925   3.685   0.639  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.495   4.941   0.492  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.636   2.680   1.272  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.072   1.439   1.411  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.104  -0.547   0.474  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.598  -1.769   0.515  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.639  -1.877  -0.151  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.325  -0.755  -0.685  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.321   0.454  -0.038  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.651   0.958  -0.050  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.760   2.166   0.786  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.048   2.721   0.750  1.00  0.00           O  
HETATM   20  C15 UNL     1       3.291   0.937  -1.378  1.00  0.00           C  
HETATM   21  O6  UNL     1       4.404   0.050  -1.434  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.385   0.508  -2.504  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.760   1.649  -3.012  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.443  -0.605  -2.173  1.00  0.00           C  
HETATM   25  O8  UNL     1       1.685  -1.788  -2.834  1.00  0.00           O  
HETATM   26  C18 UNL     1       1.190  -3.170  -0.142  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.388  -3.468  -0.716  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.551  -4.216   0.470  1.00  0.00           C  
HETATM   29  C20 UNL     1      -0.673  -4.076   1.123  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.280  -5.116   1.715  1.00  0.00           O  
HETATM   31  C21 UNL     1      -1.238  -2.818   1.135  1.00  0.00           C  
HETATM   32  H1  UNL     1      -3.864  -1.049   2.119  1.00  0.00           H  
HETATM   33  H2  UNL     1      -1.122   1.964  -0.068  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.142   4.208  -0.315  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.412   5.185   0.824  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.647   2.925   1.635  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.662   0.684   1.903  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.500  -1.084  -0.438  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.219   0.133   0.546  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.052   2.996   0.589  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.576   1.929   1.883  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.541   2.434   1.526  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.694   1.932  -1.626  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.780  -0.099  -0.550  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.035   0.117  -3.350  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.741   2.346  -2.299  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.415  -0.178  -2.514  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.878  -2.021  -3.387  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.033  -2.894  -1.128  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.970  -5.239   0.460  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.065  -5.352   2.197  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

HMDB0259858
     RDKit          3D
Vitexin
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.0983   -3.4635    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -2.5621    1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -1.2655    1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -0.2401    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    1.0965    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    2.1193    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    3.3951    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    3.6850    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949    4.9411    0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    2.6802    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718    1.4393    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036   -0.5468    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -1.7688    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -1.8771   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -0.7550   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.4542   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    0.9579   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    2.1662    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    2.7213    0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    0.9374   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043    0.0496   -1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852    0.5077   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    1.6494   -3.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -0.6054   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -1.7883   -2.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -3.1699   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -3.4679   -0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -4.2161    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -4.0761    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -5.1161    1.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -2.8177    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -1.0489    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    1.9635   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    4.2075   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124    5.1847    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473    2.9250    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615    0.6837    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.0843   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    0.1331    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    2.9957    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    1.9286    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    2.4338    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    1.9320   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799   -0.0990   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.1172   -3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    2.3463   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -0.1778   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -2.0207   -3.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -2.8936   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -5.2386    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -5.3520    2.1965 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  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.3775

Monoisotopic Molecular Weight

432.10564686

IUPAC Name

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

Traditional Name

vitexin

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)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

InChI Key

SGEWCQFRYRRZDC-UHFFFAOYSA-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

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0127129)

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	41.42 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]+	197.141	30932474
DeepCCS	[M-H]-	194.746	30932474
DeepCCS	[M-2H]-	227.81	30932474
DeepCCS	[M+Na]+	203.154	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.	4.33 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7209 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1775.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	101.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	341.5 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	358.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	563.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	630.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	285.0 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	1275.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	407.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	344.6 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	236.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vitexin	OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1	5450.0	Standard polar	33892256
Vitexin	OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1	3719.6	Standard non polar	33892256
Vitexin	OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1	4444.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vitexin,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4156.7	Semi standard non polar	33892256
Vitexin,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3928.0	Standard non polar	33892256
Vitexin,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5081.9	Standard polar	33892256
Vitexin,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=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4025.1	Semi standard non polar	33892256
Vitexin,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=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3922.0	Standard non polar	33892256
Vitexin,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=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4769.3	Standard polar	33892256
Vitexin,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	4018.9	Semi standard non polar	33892256
Vitexin,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	3921.9	Standard non polar	33892256
Vitexin,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	4782.3	Standard polar	33892256
Vitexin,4TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4060.0	Semi standard non polar	33892256
Vitexin,4TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3842.2	Standard non polar	33892256
Vitexin,4TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4625.4	Standard polar	33892256
Vitexin,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(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	3959.6	Semi standard non polar	33892256
Vitexin,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(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	3908.2	Standard non polar	33892256
Vitexin,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(C4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	4553.4	Standard polar	33892256
Vitexin,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=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3932.3	Semi standard non polar	33892256
Vitexin,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=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3841.1	Standard non polar	33892256
Vitexin,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=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4391.4	Standard polar	33892256
Vitexin,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	3955.3	Semi standard non polar	33892256
Vitexin,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	3832.1	Standard non polar	33892256
Vitexin,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	4418.3	Standard polar	33892256
Vitexin,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(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	3912.3	Semi standard non polar	33892256
Vitexin,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(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	3847.1	Standard non polar	33892256
Vitexin,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(C4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3O2)C=C1	4225.0	Standard polar	33892256
Vitexin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4823.0	Semi standard non polar	33892256
Vitexin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4597.4	Standard non polar	33892256
Vitexin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5105.2	Standard polar	33892256
Vitexin,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=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4902.0	Semi standard non polar	33892256
Vitexin,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=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4723.1	Standard non polar	33892256
Vitexin,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=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4905.5	Standard polar	33892256
Vitexin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4878.5	Semi standard non polar	33892256
Vitexin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4657.3	Standard non polar	33892256
Vitexin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4798.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (3 TMS) - 70eV, Positive	splash10-003r-2500948000-9602b155e7528f818557	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-6398600000-32d47907099e4eb77fde	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_4_23) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_4_25) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_4_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_5_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_5_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_5_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_6_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TBDMS_3_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TBDMS_4_23) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TBDMS_4_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS ("5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one,3TMS,#19" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6V, Positive-QTOF	splash10-001i-0003900000-c85af2e6067513ff7b2a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6V, Positive-QTOF	splash10-001i-0003900000-6f12d68683f1af09bc59	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6V, Positive-QTOF	splash10-001i-0003900000-23a381746616792b88ef	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6V, Positive-QTOF	splash10-014i-0910000000-97e820ce7cc99fd172be	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6V, Positive-QTOF	splash10-01q9-0194000000-fa8b33fb7f7b3d780856	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6V, Positive-QTOF	splash10-02ti-1930000000-677e3bacca878af047c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6V, Positive-QTOF	splash10-014i-1920000000-347dc116011ee01fc920	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6V, Positive-QTOF	splash10-01q9-0194000000-adc9deaf16dd2ff40843	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6V, Positive-QTOF	splash10-01q9-0149500000-8286f532e21c42b6dd42	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6V, Positive-QTOF	splash10-03e9-0049400000-3c2074cf667b2392d98a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6V, Positive-QTOF	splash10-01q9-0049500000-faac86d2153dcec7473a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Vitexin 6V, Positive-QTOF	splash10-01q9-0194000000-8f3030ecc51bfd13e8ed	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 10V, Positive-QTOF	splash10-00lr-0001900000-958c99e5dd8f93cb7d84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 20V, Positive-QTOF	splash10-015a-4324900000-09b1bdaa3f1336b36f0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 40V, Positive-QTOF	splash10-000t-5194000000-bca39f308b9ddf54a00b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 10V, Negative-QTOF	splash10-001i-1011900000-a6689e1e349d5b719f2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 20V, Negative-QTOF	splash10-045c-9256700000-24a4b43d1cb46da46b7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 40V, Negative-QTOF	splash10-05mp-9262000000-72d91a652228e0bd5d48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 10V, Positive-QTOF	splash10-001i-0000900000-509ee28ef47ce2bd195a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 20V, Positive-QTOF	splash10-001i-0000900000-509ee28ef47ce2bd195a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 40V, Positive-QTOF	splash10-0159-0609600000-594b0f20ae3ffca5241a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 10V, Negative-QTOF	splash10-001i-0000900000-96b50b9840c4a64e416b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 20V, Negative-QTOF	splash10-001i-0000900000-9eea965addbce350e503	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitexin 40V, Negative-QTOF	splash10-0bt9-0925200000-f5f9c91aef959bf58e00	2021-09-25	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	¹³C NMR Spectrum (1D, 300 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	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	¹H NMR Spectrum (1D, 500 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	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	¹³C NMR Spectrum (1D, 800 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	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

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

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

FDB002501

KNApSAcK ID

C00001059

Chemspider ID

4527073

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vitexin

METLIN ID

Not Available

PubChem Compound

5378180

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 (HMDB0259858)

MOL for HMDB0259858 (Vitexin)

3D MOL for HMDB0259858 (Vitexin)

3D SDF for HMDB0259858 (Vitexin)

3D-SDF for HMDB0259858 (Vitexin)

PDB for HMDB0259858 (Vitexin)

3D PDB for HMDB0259858 (Vitexin)

SMILES for HMDB0259858 (Vitexin)

INCHI for HMDB0259858 (Vitexin)

Structure for HMDB0259858 (Vitexin)

3D Structure for HMDB0259858 (Vitexin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra