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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:41:51 UTC

Update Date

2021-09-26 23:02:10 UTC

HMDB ID

HMDB0250605

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanidin-3-o-beta-glucopyranoside

Description

Cyanidin-3-o-beta-glucopyranoside, also known as cyanidin 3-O-glucoside, 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. Based on a literature review a significant number of articles have been published on Cyanidin-3-o-beta-glucopyranoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyanidin-3-o-beta-glucopyranoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyanidin-3-o-beta-glucopyranoside 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

  Mrv1652309112109422D          

 32 35  0  0  0  0            999 V2000
   -0.7145   -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
   -1.4289   -2.4750    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.7145   -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   -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
    3.5724   -0.4125    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
    2.8579   -1.6500    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
  4 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END

HMDB0250605
     RDKit          3D
Cyanidin-3-o-beta-glucopyranoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.6726   -1.8866    2.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -2.2071    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -1.4381    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -1.6778    0.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -0.9532    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -0.4066    1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    0.3915    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    1.6759    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    2.6522    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    3.9993    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    4.5201    0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    4.8574    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    4.3782    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451    5.2077   -0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    3.0308    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    2.1178    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    0.7872    0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -0.1601    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -1.3313    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -1.1116   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -2.1912   -2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -3.4780   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -4.5618   -2.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -3.7119   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -5.0173    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -2.6007    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    0.0013   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -0.6561   -1.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.7793   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.9204   -1.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    0.0474    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    0.3380    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -2.0908    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878   -1.8952    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -3.2953    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -1.6937   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -1.7271   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    2.0591    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    3.9846    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    5.9195    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630    5.3408   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626    2.6410    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -0.5602    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -0.1302   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -2.0213   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -4.4055   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -5.1373    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -2.8343    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    0.7239   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -1.3298   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    1.7882   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    1.5346   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.2844    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    0.5292    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

  Mrv1652309112109422D          

 32 35  0  0  0  0            999 V2000
   -0.7145   -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
   -1.4289   -2.4750    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.7145   -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   -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
    3.5724   -0.4125    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
    2.8579   -1.6500    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 21 30  1  0  0  0  0
  4 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250605

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-29H,7H2

> <INCHI_KEY>
VUUHCPBKEAYFDZ-UHFFFAOYSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.396

> <EXACT_MASS>
450.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.0765351863692

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.2252852333333331

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.370028270873997

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.771202125886202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810921633037086

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
107.90639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250605
     RDKit          3D
Cyanidin-3-o-beta-glucopyranoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.6726   -1.8866    2.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -2.2071    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -1.4381    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -1.6778    0.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -0.9532    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -0.4066    1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    0.3915    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    1.6759    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    2.6522    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    3.9993    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    4.5201    0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    4.8574    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    4.3782    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451    5.2077   -0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    3.0308    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    2.1178    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    0.7872    0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -0.1601    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -1.3313    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -1.1116   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -2.1912   -2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -3.4780   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -4.5618   -2.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -3.7119   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -5.0173    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -2.6007    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    0.0013   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -0.6561   -1.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.7793   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.9204   -1.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    0.0474    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    0.3380    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -2.0908    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878   -1.8952    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -3.2953    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -1.6937   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -1.7271   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    2.0591    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    3.9846    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    5.9195    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630    5.3408   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626    2.6410    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -0.5602    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -0.1302   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -2.0213   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -4.4055   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -5.1373    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -2.8343    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    0.7239   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -1.3298   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    1.7882   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    1.5346   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.2844    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    0.5292    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   1.540   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  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    7                                                       
CONECT   17   13                                                            
CONECT   18   11                                                            
CONECT   19    8   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31    4                                                            
CONECT   32    3                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0250605
HETATM    1  O1  UNL     1       4.673  -1.887   2.322  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.540  -2.207   0.984  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.430  -1.438   0.309  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.210  -1.678   0.888  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.187  -0.953   0.317  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.381  -0.407   1.343  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.749   0.392   1.087  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.506   1.676   0.944  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.549   2.652   0.673  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.299   3.999   0.524  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.040   4.520   0.620  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.370   4.857   0.266  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.651   4.378   0.162  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.745   5.208  -0.095  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.865   3.031   0.316  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.839   2.118   0.575  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.060   0.787   0.726  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.088  -0.160   0.989  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.169  -1.331   0.077  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.318  -1.112  -1.269  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.404  -2.191  -2.161  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.336  -3.478  -1.650  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.420  -4.562  -2.530  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.187  -3.712  -0.301  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.126  -5.017   0.145  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.105  -2.601   0.550  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.589   0.001  -0.744  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.771  -0.656  -1.982  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.839   0.779  -0.455  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.628   0.920  -1.617  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.736   0.047   0.544  1.00  0.00           C  
HETATM   32  O11 UNL     1       5.066   0.338   0.370  1.00  0.00           O  
HETATM   33  H1  UNL     1       3.872  -2.091   2.857  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.488  -1.895   0.482  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.444  -3.295   0.794  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.469  -1.694  -0.768  1.00  0.00           H  
HETATM   37  H5  UNL     1       0.536  -1.727  -0.193  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.532   2.059   1.031  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.775   3.985   0.800  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.213   5.919   0.143  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.963   5.341  -1.087  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.863   2.641   0.237  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.355  -0.560   2.036  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.375  -0.130  -1.713  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.520  -2.021  -3.221  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.530  -4.405  -3.522  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.014  -5.137   1.163  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.989  -2.834   1.599  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.771   0.724  -0.932  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.058  -1.330  -2.113  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.629   1.788  -0.098  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.217   1.535  -2.268  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.368   0.284   1.561  1.00  0.00           H  
HETATM   54  H22 UNL     1       5.439   0.529   1.289  1.00  0.00           H  
CONECT    1    2   33
CONECT    2    3   34   35
CONECT    3    4   31   36
CONECT    4    5
CONECT    5    6   27   37
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   38
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   39
CONECT   12   13   13   40
CONECT   13   14   15
CONECT   14   41
CONECT   15   16   16   42
CONECT   16   17
CONECT   17   18
CONECT   18   19   43
CONECT   19   20   20   26
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23   24
CONECT   23   46
CONECT   24   25   26   26
CONECT   25   47
CONECT   26   48
CONECT   27   28   29   49
CONECT   28   50
CONECT   29   30   31   51
CONECT   30   52
CONECT   31   32   53
CONECT   32   54
END

HMDB0250605
     RDKit          3D
Cyanidin-3-o-beta-glucopyranoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.6726   -1.8866    2.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -2.2071    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -1.4381    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -1.6778    0.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -0.9532    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -0.4066    1.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    0.3915    1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    1.6759    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    2.6522    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    3.9993    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    4.5201    0.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    4.8574    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    4.3782    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451    5.2077   -0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    3.0308    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    2.1178    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    0.7872    0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -0.1601    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -1.3313    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -1.1116   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037   -2.1912   -2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -3.4780   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -4.5618   -2.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -3.7119   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -5.0173    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -2.6007    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    0.0013   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -0.6561   -1.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.7793   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.9204   -1.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    0.0474    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    0.3380    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -2.0908    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878   -1.8952    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -3.2953    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -1.6937   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -1.7271   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    2.0591    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    3.9846    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    5.9195    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630    5.3408   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626    2.6410    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547   -0.5602    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -0.1302   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -2.0213   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -4.4055   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -5.1373    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -2.8343    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    0.7239   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -1.3298   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    1.7882   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    1.5346   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.2844    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    0.5292    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  3  1  0
 18  7  1  0
 26 19  1  0
 16  9  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyanidin-3-O-b-glucopyranoside	Generator
Cyanidin-3-O-β-glucopyranoside	Generator
Cyanidin 3-O-beta-D-glucoside	MeSH
Cyanidin 3-O-glucoside	MeSH
Cyanidin-3,5-diglucoside	MeSH
Cyanidin-3-O-beta-glucoside	MeSH
Cyanidin-3-glucoside	MeSH

Chemical Formula

C₂₁H₂₂O₁₁

Average Molecular Weight

450.396

Monoisotopic Molecular Weight

450.116211528

IUPAC Name

2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-29H,7H2

InChI Key

VUUHCPBKEAYFDZ-UHFFFAOYSA-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flav-3-ene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	0.17	ALOGPS
logP	-0.23	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.77	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.91 m³·mol⁻¹	ChemAxon
Polarizability	43.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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
DeepCCS	[M+H]+	198.671	30932474
DeepCCS	[M-H]-	196.301	30932474
DeepCCS	[M-2H]-	229.654	30932474
DeepCCS	[M+Na]+	204.771	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin-3-o-beta-glucopyranoside	OCC1OC(OC2=CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	5363.9	Standard polar	33892256
Cyanidin-3-o-beta-glucopyranoside	OCC1OC(OC2=CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4277.9	Standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside	OCC1OC(OC2=CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4475.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin-3-o-beta-glucopyranoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4086.4	Semi standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3909.4	Standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5762.0	Standard polar	33892256
Cyanidin-3-o-beta-glucopyranoside,4TMS,isomer #53	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3909.5	Semi standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,4TMS,isomer #53	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3909.6	Standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,4TMS,isomer #53	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5225.0	Standard polar	33892256
Cyanidin-3-o-beta-glucopyranoside,4TMS,isomer #64	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3925.6	Semi standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,4TMS,isomer #64	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3945.4	Standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,4TMS,isomer #64	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5349.0	Standard polar	33892256
Cyanidin-3-o-beta-glucopyranoside,4TMS,isomer #66	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4006.7	Semi standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,4TMS,isomer #66	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3903.3	Standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,4TMS,isomer #66	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5223.2	Standard polar	33892256
Cyanidin-3-o-beta-glucopyranoside,5TMS,isomer #47	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3868.9	Semi standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,5TMS,isomer #47	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3887.9	Standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,5TMS,isomer #47	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4839.2	Standard polar	33892256
Cyanidin-3-o-beta-glucopyranoside,5TMS,isomer #53	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3889.8	Semi standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,5TMS,isomer #53	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3957.1	Standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,5TMS,isomer #53	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	5011.1	Standard polar	33892256
Cyanidin-3-o-beta-glucopyranoside,5TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3874.1	Semi standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,5TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3921.7	Standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,5TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4960.0	Standard polar	33892256
Cyanidin-3-o-beta-glucopyranoside,6TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3851.1	Semi standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,6TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3931.3	Standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,6TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4691.2	Standard polar	33892256
Cyanidin-3-o-beta-glucopyranoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4770.7	Semi standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4535.4	Standard non polar	33892256
Cyanidin-3-o-beta-glucopyranoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5505.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-8903500000-bdf5c40e161ec9569434	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin-3-o-beta-glucopyranoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin-3-o-beta-glucopyranoside 10V, Positive-QTOF	splash10-0udi-0010900000-632f428b3ac6652d779e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin-3-o-beta-glucopyranoside 20V, Positive-QTOF	splash10-0fvr-0629700000-fd6e3e32a86bdb80ef12	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin-3-o-beta-glucopyranoside 40V, Positive-QTOF	splash10-0551-8769100000-b3925bdca4a90f87db00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin-3-o-beta-glucopyranoside 10V, Negative-QTOF	splash10-000b-0060900000-3ce6ad8f1b4b4c0c949e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin-3-o-beta-glucopyranoside 20V, Negative-QTOF	splash10-000i-6298800000-7cb1c57c83f340161728	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin-3-o-beta-glucopyranoside 40V, Negative-QTOF	splash10-00kr-3791100000-1d1e1a955ca4837df6c0	2021-10-12	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

Not Available

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

156963323

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 Cyanidin-3-o-beta-glucopyranoside (HMDB0250605)

MOL for HMDB0250605 (Cyanidin-3-o-beta-glucopyranoside)

3D MOL for HMDB0250605 (Cyanidin-3-o-beta-glucopyranoside)

3D SDF for HMDB0250605 (Cyanidin-3-o-beta-glucopyranoside)

3D-SDF for HMDB0250605 (Cyanidin-3-o-beta-glucopyranoside)

PDB for HMDB0250605 (Cyanidin-3-o-beta-glucopyranoside)

3D PDB for HMDB0250605 (Cyanidin-3-o-beta-glucopyranoside)

SMILES for HMDB0250605 (Cyanidin-3-o-beta-glucopyranoside)

INCHI for HMDB0250605 (Cyanidin-3-o-beta-glucopyranoside)

Structure for HMDB0250605 (Cyanidin-3-o-beta-glucopyranoside)

3D Structure for HMDB0250605 (Cyanidin-3-o-beta-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra