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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:46:23 UTC

Update Date

2021-09-24 08:46:23 UTC

HMDB ID

HMDB0304305

Secondary Accession Numbers

None

Metabolite Identification

Common Name

cyanidin 5-O-beta-D-glucoside

Description

cyanidin 5-O-beta-D-glucoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on cyanidin 5-O-beta-D-glucoside.

Structure

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


  Mrv1533007131514152D          

 37 40  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   -2.8875    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
    1.4289   -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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    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
    5.7158   -2.4750    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
    3.5724   -0.4125    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
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  2  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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
   -1.4289    2.4750    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
    0.0000   -0.0000    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  1  0  0  0  0
 14  4  2  0  0  0  0
 14 10  1  0  0  0  0
 15  5  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  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  8  1  0  0  0  0
 20 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22  7  1  0  0  0  0
 23  9  2  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 17 27  1  6  0  0  0
 18 28  1  6  0  0  0
 19 29  1  6  0  0  0
 30 14  1  0  0  0  0
 30 20  1  0  0  0  0
 31 15  1  0  0  0  0
 21 31  1  1  0  0  0
 32 16  1  0  0  0  0
 32 21  1  0  0  0  0
 16 33  1  6  0  0  0
 17 34  1  1  0  0  0
 18 35  1  6  0  0  0
 19 36  1  1  0  0  0
 21 37  1  6  0  0  0
M  CHG  1  24  -1
M  END

HMDB0304305
     RDKit          3D
cyanidin 5-O-beta-D-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
   -0.3494   -4.2291    2.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -3.1719    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -3.0182    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -1.8798    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -1.6238    0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.5217   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110   -0.4226   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433   -1.4563    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   -1.4611    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903   -0.3814   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0891   -0.3828   -0.6444 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.9159    0.6521   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592    1.7165   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375    0.6301   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.4382   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    1.6036   -1.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    0.2405   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -0.8987    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -1.0924    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.1147    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860   -0.0681    0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2943    0.0984   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    0.1696   -0.9911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0850    0.5739   -2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708    0.6709   -2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    1.2313   -0.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7469    0.6847    1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    2.0604    0.3855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3078    2.5335   -0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    1.1446    1.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8466    0.7457    2.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -2.2537    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083   -3.7623    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126   -2.2925    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609   -2.3086    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054    2.4954   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    1.4738   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    2.3130   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    1.0134   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -0.9589    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -0.7863   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -0.2183   -3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636    1.5053   -2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171    0.1147   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118    1.9257   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038    1.3933    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    2.9069    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    2.3656   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    1.6659    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    1.3707    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -2.4347    1.4726 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  1  0
 12 14  2  0
  6 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 32  2  1  0
 18  4  1  0
 30 21  1  0
 14  7  1  0
  3 33  1  0
  8 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 21 40  1  1
 23 41  1  1
 24 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  6
 27 46  1  0
 28 47  1  1
 29 48  1  0
 30 49  1  1
 31 50  1  0
 32 51  1  0
M  CHG  1  11  -1
M  END


  Mrv1533007131514152D          

 37 40  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   -2.8875    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
    1.4289   -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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    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
    5.7158   -2.4750    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
    3.5724   -0.4125    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
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  2  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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
   -1.4289    2.4750    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
    0.0000   -0.0000    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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  1  0  0  0  0
 14  4  2  0  0  0  0
 14 10  1  0  0  0  0
 15  5  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  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  8  1  0  0  0  0
 20 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22  7  1  0  0  0  0
 23  9  2  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 17 27  1  6  0  0  0
 18 28  1  6  0  0  0
 19 29  1  6  0  0  0
 30 14  1  0  0  0  0
 30 20  1  0  0  0  0
 31 15  1  0  0  0  0
 21 31  1  1  0  0  0
 32 16  1  0  0  0  0
 32 21  1  0  0  0  0
 16 33  1  6  0  0  0
 17 34  1  1  0  0  0
 18 35  1  6  0  0  0
 19 36  1  1  0  0  0
 21 37  1  6  0  0  0
M  CHG  1  24  -1
M  END
> <DATABASE_ID>
HMDB0304305

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(=O)C=C3OC(=C(O)C=C23)C2=CC(O)=C([O-])C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-6,16-19,21-22,24-29H,7H2/p-1/t16-,17-,18+,19-,21-/m1/s1

> <INCHI_KEY>
GMRSKDNJSHIDNL-GQUPQBGVSA-M

> <FORMULA>
C21H19O11

> <MOLECULAR_WEIGHT>
447.373

> <EXACT_MASS>
447.093285012

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.62278935627943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-(3-hydroxy-7-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-2-yl)benzen-1-olate

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-1.4363451523333324

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.188002294625338

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.355469432903675

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462723684

> <JCHEM_POLAR_SURFACE_AREA>
189.19999999999996

> <JCHEM_REFRACTIVITY>
121.83169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304305
     RDKit          3D
cyanidin 5-O-beta-D-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
   -0.3494   -4.2291    2.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -3.1719    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -3.0182    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -1.8798    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -1.6238    0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.5217   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110   -0.4226   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433   -1.4563    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   -1.4611    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903   -0.3814   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0891   -0.3828   -0.6444 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.9159    0.6521   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592    1.7165   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375    0.6301   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.4382   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    1.6036   -1.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    0.2405   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -0.8987    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -1.0924    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.1147    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860   -0.0681    0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2943    0.0984   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    0.1696   -0.9911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0850    0.5739   -2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708    0.6709   -2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    1.2313   -0.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7469    0.6847    1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    2.0604    0.3855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3078    2.5335   -0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    1.1446    1.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8466    0.7457    2.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -2.2537    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083   -3.7623    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126   -2.2925    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609   -2.3086    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054    2.4954   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    1.4738   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    2.3130   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    1.0134   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -0.9589    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -0.7863   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -0.2183   -3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636    1.5053   -2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171    0.1147   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118    1.9257   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038    1.3933    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    2.9069    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    2.3656   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    1.6659    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    1.3707    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -2.4347    1.4726 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  1  0
 12 14  2  0
  6 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 32  2  1  0
 18  4  1  0
 30 21  1  0
 14  7  1  0
  3 33  1  0
  8 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 21 40  1  1
 23 41  1  1
 24 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  6
 27 46  1  0
 28 47  1  1
 29 48  1  0
 30 49  1  1
 31 50  1  0
 32 51  1  0
M  CHG  1  11  -1
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  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   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       1.334   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       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    2    8                                                       
CONECT    2    1   11                                                       
CONECT    3    8   12                                                       
CONECT    4    9   14                                                       
CONECT    5    9   15                                                       
CONECT    6   10   13                                                       
CONECT    7   16   22                                                       
CONECT    8    1    3   20                                                  
CONECT    9    4    5   23                                                  
CONECT   10    6   14   15                                                  
CONECT   11    2   12   24                                                  
CONECT   12    3   11   25                                                  
CONECT   13    6   20   26                                                  
CONECT   14    4   10   30                                                  
CONECT   15    5   10   31                                                  
CONECT   16    7   17   32   33                                             
CONECT   17   16   18   27   34                                             
CONECT   18   17   19   28   35                                             
CONECT   19   18   21   29   36                                             
CONECT   20    8   13   30                                                  
CONECT   21   19   31   32   37                                             
CONECT   22    7                                                            
CONECT   23    9                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   14   20                                                       
CONECT   31   15   21                                                       
CONECT   32   16   21                                                       
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   21                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0304305
HETATM    1  O1  UNL     1      -0.349  -4.229   2.253  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.040  -3.172   1.666  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.379  -3.018   1.459  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.802  -1.880   0.826  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.048  -1.624   0.575  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.475  -0.522  -0.039  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.911  -0.423  -0.227  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.743  -1.456   0.231  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.101  -1.461   0.105  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.690  -0.381  -0.512  1.00  0.00           C  
HETATM   11  O3  UNL     1       9.089  -0.383  -0.644  1.00  0.00           O1-
HETATM   12  C9  UNL     1       6.916   0.652  -0.976  1.00  0.00           C  
HETATM   13  O4  UNL     1       7.559   1.716  -1.591  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.538   0.630  -0.834  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.615   0.438  -0.457  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.997   1.604  -1.100  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.243   0.240  -0.224  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.823  -0.899   0.409  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.545  -1.092   0.639  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.389  -0.115   0.210  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.786  -0.068   0.319  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.294   0.098  -0.968  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.680   0.170  -0.991  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.085   0.574  -2.395  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.471   0.671  -2.513  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.210   1.231  -0.049  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.747   0.685   1.114  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.004   2.060   0.386  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.308   2.534  -0.729  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.114   1.145   1.192  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.847   0.746   2.314  1.00  0.00           O  
HETATM   32  C21 UNL     1      -0.908  -2.254   1.278  1.00  0.00           C  
HETATM   33  H1  UNL     1       2.108  -3.762   1.777  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.213  -2.293   0.716  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.661  -2.309   0.492  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.005   2.495  -1.943  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.004   1.474  -1.222  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.388   2.313  -1.412  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.542   1.013  -0.560  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.175  -0.959   0.819  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.162  -0.786  -0.741  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.752  -0.218  -3.116  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.564   1.505  -2.660  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.917   0.115  -1.821  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.912   1.926  -0.527  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.204   1.393   1.600  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.283   2.907   1.017  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.334   2.366  -0.574  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.222   1.666   1.542  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.662   1.371   3.039  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.965  -2.435   1.473  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4    4   33
CONECT    4    5   18
CONECT    5    6
CONECT    6    7   15   15
CONECT    7    8    8   14
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   12
CONECT   12   13   14   14
CONECT   13   36
CONECT   14   37
CONECT   15   16   17
CONECT   16   38
CONECT   17   18   18   39
CONECT   18   19
CONECT   19   20   32   32
CONECT   20   21
CONECT   21   22   30   40
CONECT   22   23
CONECT   23   24   26   41
CONECT   24   25   42   43
CONECT   25   44
CONECT   26   27   28   45
CONECT   27   46
CONECT   28   29   30   47
CONECT   29   48
CONECT   30   31   49
CONECT   31   50
CONECT   32   51
END

HMDB0304305
     RDKit          3D
cyanidin 5-O-beta-D-glucoside
 51 54  0  0  0  0  0  0  0  0999 V2000
   -0.3494   -4.2291    2.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -3.1719    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -3.0182    1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -1.8798    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -1.6238    0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.5217   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110   -0.4226   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433   -1.4563    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   -1.4611    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903   -0.3814   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0891   -0.3828   -0.6444 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.9159    0.6521   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5592    1.7165   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375    0.6301   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.4382   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    1.6036   -1.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    0.2405   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -0.8987    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -1.0924    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.1147    0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860   -0.0681    0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2943    0.0984   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    0.1696   -0.9911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0850    0.5739   -2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708    0.6709   -2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    1.2313   -0.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7469    0.6847    1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    2.0604    0.3855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3078    2.5335   -0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    1.1446    1.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8466    0.7457    2.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -2.2537    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083   -3.7623    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126   -2.2925    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609   -2.3086    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054    2.4954   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    1.4738   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    2.3130   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    1.0134   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -0.9589    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -0.7863   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7524   -0.2183   -3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636    1.5053   -2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171    0.1147   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118    1.9257   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2038    1.3933    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    2.9069    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    2.3656   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    1.6659    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    1.3707    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655   -2.4347    1.4726 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  1  0
 12 14  2  0
  6 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  2  0
 32  2  1  0
 18  4  1  0
 30 21  1  0
 14  7  1  0
  3 33  1  0
  8 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 21 40  1  1
 23 41  1  1
 24 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  6
 27 46  1  0
 28 47  1  1
 29 48  1  0
 30 49  1  1
 31 50  1  0
 32 51  1  0
M  CHG  1  11  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyanidin 5-O-b-D-glucoside	Generator
Cyanidin 5-O-β-D-glucoside	Generator

Chemical Formula

C₂₁H₁₉O₁₁

Average Molecular Weight

447.373

Monoisotopic Molecular Weight

447.093285012

IUPAC Name

2-hydroxy-4-(3-hydroxy-7-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-2-yl)benzen-1-olate

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@]1(CO)O[C@@]([H])(OC2=CC(=O)C=C3OC(=C(O)C=C23)C2=CC(O)=C([O-])C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-6,16-19,21-22,24-29H,7H2/p-1/t16-,17-,18+,19-,21-/m1/s1

InChI Key

GMRSKDNJSHIDNL-GQUPQBGVSA-M

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-5-o-glycoside
Flavonoid o-glycoside
3'-hydroxyflavonoid
3-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Phenoxide
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organic anion
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	-0.15	ALOGPS
logP	-1.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.83 m³·mol⁻¹	ChemAxon
Polarizability	42.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	201.436	32859911
AllCCS	[M+H-H2O]+	199.056	32859911
AllCCS	[M+Na]+	204.246	32859911
AllCCS	[M+NH4]+	203.621	32859911
AllCCS	[M-H]-	197.612	32859911
AllCCS	[M+Na-2H]-	197.927	32859911
AllCCS	[M+HCOO]-	198.43	32859911
DeepCCS	[M-2H]-	218.726	30932474
DeepCCS	[M+Na]+	194.995	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin 5-O-beta-D-glucoside 10V, Negative-QTOF	splash10-004i-0049500000-5a669229f87bc0fff704	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin 5-O-beta-D-glucoside 20V, Negative-QTOF	splash10-0159-1292400000-e9c8659ae02a29201925	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin 5-O-beta-D-glucoside 40V, Negative-QTOF	splash10-00lu-3290000000-993588d6b2f1eb9ac1fa	2019-02-23	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

FDB030757

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25203612

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 cyanidin 5-O-beta-D-glucoside (HMDB0304305)

MOL for HMDB0304305 (cyanidin 5-O-beta-D-glucoside)

3D MOL for HMDB0304305 (cyanidin 5-O-beta-D-glucoside)

3D SDF for HMDB0304305 (cyanidin 5-O-beta-D-glucoside)

3D-SDF for HMDB0304305 (cyanidin 5-O-beta-D-glucoside)

PDB for HMDB0304305 (cyanidin 5-O-beta-D-glucoside)

3D PDB for HMDB0304305 (cyanidin 5-O-beta-D-glucoside)

SMILES for HMDB0304305 (cyanidin 5-O-beta-D-glucoside)

INCHI for HMDB0304305 (cyanidin 5-O-beta-D-glucoside)

Structure for HMDB0304305 (cyanidin 5-O-beta-D-glucoside)

3D Structure for HMDB0304305 (cyanidin 5-O-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra