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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:54:55 UTC

Update Date

2021-09-24 09:54:55 UTC

HMDB ID

HMDB0304457

Secondary Accession Numbers

None

Metabolite Identification

Common Name

pelargonidin-3-O-beta-D-glucoside

Description

Pelargonidin-3-o-beta-d-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonidin-3-o-beta-d-glucoside can be found in a number of food items such as tea leaf willow, carob, sour cherry, and black cabbage, which makes pelargonidin-3-o-beta-d-glucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131517162D          

 36 39  0  0  1  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    1.4289    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  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    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   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
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  1  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 25 13  1  0  0  0  0
 17 26  1  6  0  0  0
 18 27  1  6  0  0  0
 19 28  1  6  0  0  0
 29 14  1  0  0  0  0
 29 20  1  0  0  0  0
 30 15  1  0  0  0  0
 21 30  1  1  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
 16 32  1  6  0  0  0
 17 33  1  1  0  0  0
 18 34  1  6  0  0  0
 19 35  1  1  0  0  0
 21 36  1  6  0  0  0
M  END

HMDB0304457
     RDKit          3D
pelargonidin-3-O-beta-D-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
   -5.7151   -4.2187    0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -3.6280    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -2.2614    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -1.6061    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -0.3381    0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.3482    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    1.7611    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882    2.6643    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    4.0220    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    4.4859    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    5.8170    1.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    3.6013    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418    2.2837    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.2864   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    0.4445   -0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    0.0226   -0.5806 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3119    0.1971    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -0.5329    0.3586 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3219   -0.3247    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -0.7926    2.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -0.0396   -0.8252 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1721   -1.0425   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.2359   -2.0322 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0571    1.0850   -2.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    0.8811   -1.6660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3142    0.9614   -2.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -1.6280   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -2.3361   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -3.6847   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -4.3544   -0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -4.2979   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -1.7396    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    2.3784    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    4.7194    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    6.0558    2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773    4.0065    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    1.6116    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -1.0445   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.5931    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    0.7174    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091   -0.9772    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510   -0.8773    3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    0.8806   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -1.9225   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.7077   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    1.8760   -3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    1.8877   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    0.1249   -3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -2.1439   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -5.3421   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -5.3498   -0.5407 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 28  4  1  0
 13  7  1  0
 25 16  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  6
 18 39  1  6
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  1
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  0
 30 50  1  0
 31 51  1  0
M  END


  Mrv1533007131517162D          

 36 39  0  0  1  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    1.4289    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  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    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   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
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  1  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 25 13  1  0  0  0  0
 17 26  1  6  0  0  0
 18 27  1  6  0  0  0
 19 28  1  6  0  0  0
 29 14  1  0  0  0  0
 29 20  1  0  0  0  0
 30 15  1  0  0  0  0
 21 30  1  1  0  0  0
 31 16  1  0  0  0  0
 31 21  1  0  0  0  0
 16 32  1  6  0  0  0
 17 33  1  1  0  0  0
 18 34  1  6  0  0  0
 19 35  1  1  0  0  0
 21 36  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304457

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-23,25-28H,8H2/t16-,17-,18+,19-,21-/m1/s1

> <INCHI_KEY>
LOPAXYRUFHKGFO-GQUPQBGVSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.381

> <EXACT_MASS>
432.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.53356708432275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-1.1327798306666659

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.661153705982787

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.625616015864445

> <JCHEM_PKA_STRONGEST_BASIC>
2.7078748771092345

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
109.30049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.46e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304457
     RDKit          3D
pelargonidin-3-O-beta-D-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
   -5.7151   -4.2187    0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -3.6280    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -2.2614    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -1.6061    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -0.3381    0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.3482    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    1.7611    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882    2.6643    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    4.0220    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    4.4859    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    5.8170    1.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    3.6013    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418    2.2837    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.2864   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    0.4445   -0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    0.0226   -0.5806 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3119    0.1971    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -0.5329    0.3586 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3219   -0.3247    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -0.7926    2.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -0.0396   -0.8252 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1721   -1.0425   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.2359   -2.0322 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0571    1.0850   -2.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    0.8811   -1.6660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3142    0.9614   -2.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -1.6280   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -2.3361   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -3.6847   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -4.3544   -0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -4.2979   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -1.7396    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    2.3784    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    4.7194    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    6.0558    2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773    4.0065    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    1.6116    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -1.0445   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.5931    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    0.7174    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091   -0.9772    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510   -0.8773    3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    0.8806   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -1.9225   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.7077   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    1.8760   -3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    1.8877   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    0.1249   -3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -2.1439   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -5.3421   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -5.3498   -0.5407 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 28  4  1  0
 13  7  1  0
 25 16  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  6
 18 39  1  6
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  1
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  0
 30 50  1  0
 31 51  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0       9.336   5.390   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.002   3.080   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5   11   13                                                       
CONECT    6   11   14                                                       
CONECT    7   12   15                                                       
CONECT    8   16   22                                                       
CONECT    9    1    2   20                                                  
CONECT   10    3    4   23                                                  
CONECT   11    5    6   24                                                  
CONECT   12    7   13   14                                                  
CONECT   13    5   12   25                                                  
CONECT   14    6   12   29                                                  
CONECT   15    7   20   30                                                  
CONECT   16    8   17   31   32                                             
CONECT   17   16   18   26   33                                             
CONECT   18   17   19   27   34                                             
CONECT   19   18   21   28   35                                             
CONECT   20    9   15   29                                                  
CONECT   21   19   30   31   36                                             
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   14   20                                                       
CONECT   30   15   21                                                       
CONECT   31   16   21                                                       
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   21                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0304457
HETATM    1  O1  UNL     1      -5.715  -4.219   0.223  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.611  -3.628   0.086  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.507  -2.261   0.359  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.323  -1.606   0.216  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.233  -0.338   0.470  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.092   0.348   0.345  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.206   1.761   0.680  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.188   2.664   0.631  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.345   4.022   0.965  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.574   4.486   1.361  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.745   5.817   1.692  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.631   3.601   1.424  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.442   2.284   1.091  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.960  -0.286  -0.065  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.209   0.445  -0.187  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.462   0.023  -0.581  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.312   0.197   0.542  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.481  -0.533   0.359  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.322  -0.325   1.611  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.595  -0.793   2.725  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.252  -0.040  -0.825  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.172  -1.043  -1.179  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.403   0.236  -2.032  1.00  0.00           C  
HETATM   24  O8  UNL     1       4.057   1.085  -2.917  1.00  0.00           O  
HETATM   25  C17 UNL     1       2.079   0.881  -1.666  1.00  0.00           C  
HETATM   26  O9  UNL     1       1.314   0.961  -2.800  1.00  0.00           O  
HETATM   27  C18 UNL     1      -0.987  -1.628  -0.351  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.140  -2.336  -0.227  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.252  -3.685  -0.494  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.117  -4.354  -0.912  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.474  -4.298  -0.333  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.390  -1.740   0.684  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.200   2.378   0.331  1.00  0.00           H  
HETATM   34  H3  UNL     1      -0.528   4.719   0.919  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.589   6.056   2.675  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.577   4.007   1.739  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.289   1.612   1.149  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.564  -1.045  -0.837  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.200  -1.593   0.248  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.609   0.717   1.747  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.209  -0.977   1.513  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.151  -0.877   3.517  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.829   0.881  -0.568  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.838  -1.922  -0.865  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.192  -0.708  -2.579  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.529   1.876  -3.171  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.212   1.888  -1.253  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.945   0.125  -3.126  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.098  -2.144  -0.677  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.158  -5.342  -1.117  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.562  -5.350  -0.541  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4    4   32
CONECT    4    5   28
CONECT    5    6
CONECT    6    7   14   14
CONECT    7    8    8   13
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   12
CONECT   11   35
CONECT   12   13   13   36
CONECT   13   37
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   25   38
CONECT   17   18
CONECT   18   19   21   39
CONECT   19   20   40   41
CONECT   20   42
CONECT   21   22   23   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   47
CONECT   26   48
CONECT   27   28   28   49
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   50
CONECT   31   51
END

HMDB0304457
     RDKit          3D
pelargonidin-3-O-beta-D-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
   -5.7151   -4.2187    0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -3.6280    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -2.2614    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -1.6061    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326   -0.3381    0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.3482    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    1.7611    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882    2.6643    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    4.0220    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    4.4859    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    5.8170    1.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    3.6013    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418    2.2837    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.2864   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    0.4445   -0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    0.0226   -0.5806 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3119    0.1971    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -0.5329    0.3586 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3219   -0.3247    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -0.7926    2.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -0.0396   -0.8252 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1721   -1.0425   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    0.2359   -2.0322 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0571    1.0850   -2.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    0.8811   -1.6660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3142    0.9614   -2.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -1.6280   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -2.3361   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -3.6847   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -4.3544   -0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -4.2979   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900   -1.7396    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    2.3784    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    4.7194    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    6.0558    2.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773    4.0065    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    1.6116    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -1.0445   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.5931    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    0.7174    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091   -0.9772    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510   -0.8773    3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    0.8806   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -1.9225   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.7077   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    1.8760   -3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    1.8877   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    0.1249   -3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -2.1439   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -5.3421   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -5.3498   -0.5407 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 28  4  1  0
 13  7  1  0
 25 16  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  6
 18 39  1  6
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  1
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  1
 26 48  1  0
 27 49  1  0
 30 50  1  0
 31 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₀

Average Molecular Weight

432.381

Monoisotopic Molecular Weight

432.105646844

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-23,25-28H,8H2/t16-,17-,18+,19-,21-/m1/s1

InChI Key

LOPAXYRUFHKGFO-GQUPQBGVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	0.22	ALOGPS
logP	-1.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.63	ChemAxon
pKa (Strongest Basic)	2.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.3 m³·mol⁻¹	ChemAxon
Polarizability	41.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	199.327	32859911
AllCCS	[M+H-H2O]+	196.82	32859911
AllCCS	[M+Na]+	202.293	32859911
AllCCS	[M+NH4]+	201.633	32859911
AllCCS	[M-H]-	197.71	32859911
AllCCS	[M+Na-2H]-	197.856	32859911
AllCCS	[M+HCOO]-	198.172	32859911
DeepCCS	[M+H]+	194.732	30932474
DeepCCS	[M-H]-	192.337	30932474
DeepCCS	[M-2H]-	225.707	30932474
DeepCCS	[M+Na]+	200.825	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.3797 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1517.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	212.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	377.8 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	380.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	167.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	687.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	380.3 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	1569.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	285.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	455.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	160.9 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	307.7 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-beta-D-glucoside 10V, Positive-QTOF	splash10-00e9-0090800000-1e601148f62897e8b247	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-beta-D-glucoside 20V, Positive-QTOF	splash10-00di-0090000000-9121f4892a6fe8bd76a2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-beta-D-glucoside 40V, Positive-QTOF	splash10-0fkc-2390000000-cc173669044ce94b899e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-beta-D-glucoside 10V, Negative-QTOF	splash10-00lr-0151900000-d684dfd45746c7e29a88	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-beta-D-glucoside 20V, Negative-QTOF	splash10-014i-1190200000-b2e7d73540ef4b663b56	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-beta-D-glucoside 40V, Negative-QTOF	splash10-014l-2390000000-d181f49213655a7b6950	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-beta-D-glucoside 10V, Positive-QTOF	splash10-00e9-0090600000-8f9cc42f023cdcd12a8a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-beta-D-glucoside 20V, Positive-QTOF	splash10-00di-0091000000-e5101b36517ed65ddb63	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-beta-D-glucoside 40V, Positive-QTOF	splash10-05fr-6191100000-7091c7ab90c48febcadb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-beta-D-glucoside 10V, Negative-QTOF	splash10-0159-0070900000-b877a8ed45ec53173992	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-beta-D-glucoside 20V, Negative-QTOF	splash10-014i-4092400000-b73f963d79a4bdc1fb11	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - pelargonidin-3-O-beta-D-glucoside 40V, Negative-QTOF	splash10-014m-3490000000-a5f5d8df79a08e48124e	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031096

KNApSAcK ID

Not Available

Chemspider ID

59696638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443649

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for pelargonidin-3-O-beta-D-glucoside (HMDB0304457)

MOL for HMDB0304457 (pelargonidin-3-O-beta-D-glucoside)

3D MOL for HMDB0304457 (pelargonidin-3-O-beta-D-glucoside)

3D SDF for HMDB0304457 (pelargonidin-3-O-beta-D-glucoside)

3D-SDF for HMDB0304457 (pelargonidin-3-O-beta-D-glucoside)

PDB for HMDB0304457 (pelargonidin-3-O-beta-D-glucoside)

3D PDB for HMDB0304457 (pelargonidin-3-O-beta-D-glucoside)

SMILES for HMDB0304457 (pelargonidin-3-O-beta-D-glucoside)

INCHI for HMDB0304457 (pelargonidin-3-O-beta-D-glucoside)

Structure for HMDB0304457 (pelargonidin-3-O-beta-D-glucoside)

3D Structure for HMDB0304457 (pelargonidin-3-O-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra