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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:47:18 UTC

Update Date

2021-09-24 08:47:18 UTC

HMDB ID

HMDB0304307

Secondary Accession Numbers

None

Metabolite Identification

Common Name

cyanidin-3-O-beta-D-glucoside

Description

cyanidin-3-O-beta-D-glucoside belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. cyanidin-3-O-beta-D-glucoside has been detected, but not quantified in, several different foods, such as figs (Ficus carica), chinese mustards (Brassica juncea), sweet rowanberries (Grataegosorbus mitschurinii), tarragons (Artemisia dracunculus), and mammee apples (Mammea americana). This could make cyanidin-3-O-beta-D-glucoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on cyanidin-3-O-beta-D-glucoside.

Structure

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

  Mrv1533005141512352D          

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

HMDB0304307
     RDKit          3D
cyanidin-3-O-beta-D-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.0996    3.9961    2.1972 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0283    3.8374    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    4.8181    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    4.6879    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    5.6639    0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    3.5408   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    2.5477   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.4844   -0.8113 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.5103    0.4651   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -0.6303   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.3879   -2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -1.3929   -3.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -2.7058   -3.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -3.6956   -4.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -2.9632   -2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -4.2466   -2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.9140   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    0.5096   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -0.3660   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -1.2490   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -1.9352    1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.1219    2.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -2.0319    3.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -2.6089    3.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -0.5615    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -1.5233    2.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.0275    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    1.3555    0.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -0.8211   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -0.3340   -1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    1.6964    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    2.6867    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    5.6796    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    5.6144    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    3.4217   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    0.6237   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -1.2039   -4.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -4.6578   -4.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -4.9995   -2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -2.2234   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -2.1097   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -0.3547    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.4265    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -2.8293    3.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -3.4803    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    0.2480    2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -1.7381    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    0.0676    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    1.9552    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -1.7864   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    0.5840   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    1.7874    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 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
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  2  0
 32  2  1  0
 32  7  1  0
 17 10  1  0
 29 20  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  CHG  2   1  -1   8   1
M  END

  Mrv1533005141512352D          

 32 35  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -1.4289    3.3000    0.0000 O   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 O   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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
   -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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   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
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  3  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
    0.0000   -0.0000    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
    1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 22  1  0  0  0  0
 14 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 24 32  2  0  0  0  0
M  CHG  2  23   1  28  -1
M  END
> <DATABASE_ID>
HMDB0304307

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C([O-])C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/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/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)

> <INCHI_KEY>
RKWHWFONKJEUEF-UHFFFAOYSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.38

> <EXACT_MASS>
448.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.51616649503025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium-5-olate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.38699999999999934

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457961070975371

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329617449456

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
196.27

> <JCHEM_REFRACTIVITY>
126.8078

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium-5-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304307
     RDKit          3D
cyanidin-3-O-beta-D-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.0996    3.9961    2.1972 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0283    3.8374    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    4.8181    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    4.6879    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    5.6639    0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    3.5408   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    2.5477   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.4844   -0.8113 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.5103    0.4651   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -0.6303   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.3879   -2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -1.3929   -3.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -2.7058   -3.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -3.6956   -4.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -2.9632   -2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -4.2466   -2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.9140   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    0.5096   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -0.3660   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -1.2490   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -1.9352    1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.1219    2.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -2.0319    3.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -2.6089    3.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -0.5615    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -1.5233    2.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.0275    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    1.3555    0.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -0.8211   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -0.3340   -1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    1.6964    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    2.6867    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    5.6796    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    5.6144    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    3.4217   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    0.6237   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -1.2039   -4.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -4.6578   -4.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -4.9995   -2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -2.2234   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -2.1097   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -0.3547    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.4265    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -2.8293    3.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -3.4803    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    0.2480    2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -1.7381    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    0.0676    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    1.9552    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -1.7864   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    0.5840   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    1.7874    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 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
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  2  0
 32  2  1  0
 32  7  1  0
 17 10  1  0
 29 20  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  CHG  2   1  -1   8   1
M  END

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

COMPND    HMDB0304307
HETATM    1  O1  UNL     1       0.100   3.996   2.197  1.00  0.00           O1-
HETATM    2  C1  UNL     1      -1.028   3.837   1.412  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.994   4.818   1.397  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.132   4.688   0.622  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.106   5.664   0.599  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.255   3.541  -0.128  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.277   2.548  -0.112  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.397   1.484  -0.811  1.00  0.00           O1+
HETATM    9  C6  UNL     1      -1.510   0.465  -0.869  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.862  -0.630  -1.730  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.720  -0.388  -2.801  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.168  -1.393  -3.622  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.770  -2.706  -3.404  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.259  -3.696  -4.278  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.936  -2.963  -2.365  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.516  -4.247  -2.111  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.494  -1.914  -1.539  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.351   0.510  -0.140  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.589  -0.366  -0.103  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.538  -1.249  -0.066  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.673  -1.935   1.155  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.134  -1.122   2.163  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.272  -2.032   3.400  1.00  0.00           C  
HETATM   24  O8  UNL     1       1.073  -2.609   3.758  1.00  0.00           O  
HETATM   25  C17 UNL     1       3.491  -0.562   1.927  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.476  -1.523   2.152  1.00  0.00           O  
HETATM   27  C18 UNL     1       3.642   0.027   0.551  1.00  0.00           C  
HETATM   28  O10 UNL     1       3.241   1.355   0.595  1.00  0.00           O  
HETATM   29  C19 UNL     1       2.949  -0.821  -0.442  1.00  0.00           C  
HETATM   30  O11 UNL     1       3.002  -0.334  -1.742  1.00  0.00           O  
HETATM   31  C20 UNL     1      -0.208   1.696   0.650  1.00  0.00           C  
HETATM   32  C21 UNL     1      -1.143   2.687   0.665  1.00  0.00           C  
HETATM   33  H1  UNL     1      -1.834   5.680   2.001  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.855   5.614   1.258  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.143   3.422  -0.742  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.063   0.624  -3.016  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.833  -1.204  -4.451  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.051  -4.658  -4.228  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.816  -4.999  -2.683  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.878  -2.223  -0.701  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.351  -2.110  -0.801  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.389  -0.355   2.439  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.727  -1.426   4.208  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.028  -2.829   3.177  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.027  -3.480   3.249  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.644   0.248   2.691  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.912  -1.738   1.289  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.728   0.068   0.253  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.797   1.955   0.037  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.541  -1.786  -0.485  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.607   0.584  -1.723  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.667   1.787   1.248  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   32
CONECT    3    4   33
CONECT    4    5    6    6
CONECT    5   34
CONECT    6    7   35
CONECT    7    8    8   32
CONECT    8    9
CONECT    9   10   18   18
CONECT   10   11   11   17
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   15
CONECT   14   38
CONECT   15   16   17   17
CONECT   16   39
CONECT   17   40
CONECT   18   19   31
CONECT   19   20
CONECT   20   21   29   41
CONECT   21   22
CONECT   22   23   25   42
CONECT   23   24   43   44
CONECT   24   45
CONECT   25   26   27   46
CONECT   26   47
CONECT   27   28   29   48
CONECT   28   49
CONECT   29   30   50
CONECT   30   51
CONECT   31   32   32   52
END

HMDB0304307
     RDKit          3D
cyanidin-3-O-beta-D-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.0996    3.9961    2.1972 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0283    3.8374    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    4.8181    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    4.6879    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    5.6639    0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549    3.5408   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    2.5477   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.4844   -0.8113 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.5103    0.4651   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -0.6303   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -0.3879   -2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -1.3929   -3.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -2.7058   -3.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -3.6956   -4.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -2.9632   -2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -4.2466   -2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.9140   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    0.5096   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -0.3660   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -1.2490   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -1.9352    1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.1219    2.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -2.0319    3.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -2.6089    3.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -0.5615    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -1.5233    2.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.0275    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    1.3555    0.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -0.8211   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -0.3340   -1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    1.6964    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    2.6867    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    5.6796    2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547    5.6144    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    3.4217   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    0.6237   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -1.2039   -4.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -4.6578   -4.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -4.9995   -2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -2.2234   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -2.1097   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -0.3547    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.4265    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -2.8293    3.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -3.4803    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    0.2480    2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -1.7381    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    0.0676    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    1.9552    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -1.7864   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    0.5840   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    1.7874    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 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
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  2  0
 32  2  1  0
 32  7  1  0
 17 10  1  0
 29 20  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  CHG  2   1  -1   8   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyanidin-3-O-b-D-glucoside	Generator
Cyanidin-3-O-β-D-glucoside	Generator

Chemical Formula

C₂₁H₂₀O₁₁

Average Molecular Weight

448.38

Monoisotopic Molecular Weight

448.100561464

IUPAC Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium-5-olate

Traditional Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium-5-olate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C([O-])C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O11/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/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)

InChI Key

RKWHWFONKJEUEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an anthocyanin 3'-<i>O</i>-β-D glucoside (CPD1F-766 )

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	1.17	ALOGPS
logP	0.39	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.81 m³·mol⁻¹	ChemAxon
Polarizability	42.52 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
AllCCS	[M+H]+	202.606	32859911
AllCCS	[M+H-H2O]+	200.144	32859911
AllCCS	[M+Na]+	205.517	32859911
AllCCS	[M+NH4]+	204.87	32859911
AllCCS	[M-H]-	198.939	32859911
AllCCS	[M+Na-2H]-	199.199	32859911
AllCCS	[M+HCOO]-	199.639	32859911
DeepCCS	[M+H]+	196.048	30932474
DeepCCS	[M-H]-	193.652	30932474
DeepCCS	[M-2H]-	226.669	30932474
DeepCCS	[M+Na]+	201.961	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
cyanidin-3-O-beta-D-glucoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC([O-])=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4045.3	Semi standard non polar	33892256
cyanidin-3-O-beta-D-glucoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC([O-])=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3968.9	Standard non polar	33892256
cyanidin-3-O-beta-D-glucoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC([O-])=C3C=C2OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5074.2	Standard polar	33892256
cyanidin-3-O-beta-D-glucoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC(C2=[O+]C3=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	3955.6	Semi standard non polar	33892256
cyanidin-3-O-beta-D-glucoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC(C2=[O+]C3=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	3903.1	Standard non polar	33892256
cyanidin-3-O-beta-D-glucoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC(C2=[O+]C3=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	4689.6	Standard polar	33892256

Spectra

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-D-glucoside 10V, Positive-QTOF	splash10-001a-0090600000-7ee21d5db728f1ba0da8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin-3-O-beta-D-glucoside 20V, Positive-QTOF	splash10-052r-0190000000-c5df166ea5424f7ca15d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin-3-O-beta-D-glucoside 40V, Positive-QTOF	splash10-05tr-1690000000-0624e5d811117b2e1854	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin-3-O-beta-D-glucoside 10V, Negative-QTOF	splash10-000b-0240900000-2365e343bf097417cebe	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin-3-O-beta-D-glucoside 20V, Negative-QTOF	splash10-000i-0290200000-8a6755871fcdad2c26c3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cyanidin-3-O-beta-D-glucoside 40V, Negative-QTOF	splash10-000l-3390000000-32e36dd9a40c829bda4e	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

FDB030759

KNApSAcK ID

Not Available

Chemspider ID

24785346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chrysanthemin

METLIN ID

Not Available

PubChem Compound

Not Available

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-3-O-beta-D-glucoside (HMDB0304307)

MOL for HMDB0304307 (cyanidin-3-O-beta-D-glucoside)

3D MOL for HMDB0304307 (cyanidin-3-O-beta-D-glucoside)

3D SDF for HMDB0304307 (cyanidin-3-O-beta-D-glucoside)

3D-SDF for HMDB0304307 (cyanidin-3-O-beta-D-glucoside)

PDB for HMDB0304307 (cyanidin-3-O-beta-D-glucoside)

3D PDB for HMDB0304307 (cyanidin-3-O-beta-D-glucoside)

SMILES for HMDB0304307 (cyanidin-3-O-beta-D-glucoside)

INCHI for HMDB0304307 (cyanidin-3-O-beta-D-glucoside)

Structure for HMDB0304307 (cyanidin-3-O-beta-D-glucoside)

3D Structure for HMDB0304307 (cyanidin-3-O-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra