NP-MRD: Showing NP-Card for Cyanidin 3,5-di-O-beta-D-glucoside (NP0043859)

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Record Information

Version

2.0

Created at

2021-06-22 17:26:12 UTC

Updated at

2021-06-22 17:26:13 UTC

NP-MRD ID

NP0043859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanidin 3,5-di-O-beta-D-glucoside

Description

Cyanin betaine 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 very few articles have been published on cyanin betaine.

Structure

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


  Mrv1652306222119262D          

 43 47  0  0  1  0            999 V2000
   -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
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   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    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
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    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
 32 41  1  6  0  0  0
  4 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END

NP0043859
     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
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   -5.3232    4.3888    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306222119262D          

 43 47  0  0  1  0            999 V2000
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   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  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
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   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
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 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
 18 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 21 26  1  6  0  0  0
 20 27  1  1  0  0  0
 19 28  1  6  0  0  0
 11 29  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
 32 41  1  6  0  0  0
  4 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(=O)C=C3OC(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,31-38H,7-8H2/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

> <INCHI_KEY>
MVCZYIINCNBXDB-ZOTFFYTFSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.521

> <EXACT_MASS>
610.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.92846234448429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-3.7374799123333333

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.681070061181975

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.609161742886656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395350296185

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
143.69470000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043859
     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    3.9018    3.8117    2.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    3.1248    2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    3.5764    2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    2.8126    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    3.1470    1.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    2.4607    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    3.0801    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    4.3138    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    4.9518    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232    4.3888    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5669    5.0379    1.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    3.1833    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3636    2.5968    0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    2.5343    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    1.2591    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    0.5187   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   -0.6920   -0.8158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5383   -0.6095   -2.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -1.1885   -2.5226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9470   -0.3454   -2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330   -1.1198   -2.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -2.6165   -2.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6710   -3.5307   -3.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -3.0034   -0.9167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7043   -4.0072   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -1.7753   -0.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2071   -2.1685    1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8292    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.5608    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    1.1036    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.0915    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -0.6646    0.2765 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3178   -0.8651   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674   -1.1122   -1.0588 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2828   -1.1115   -2.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966   -2.0944   -3.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -2.3689   -0.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4667   -2.2942   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -2.4065    1.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6371   -3.6380    1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -2.0552    0.8958 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3533   -2.0969    2.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    1.9301    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    4.5148    2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    4.7636    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555    5.9045    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6381    5.9296    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156    1.7199   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554    1.5813    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -1.0729   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -1.2365   -3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514    0.5662   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712   -0.0384   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6856   -1.2873   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836   -2.8114   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -4.4038   -2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -3.3293   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -4.8833   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -1.4289    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -1.4645    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -0.0966   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634   -0.1117    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -0.2617   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660   -0.0941   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589   -1.3642   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300   -1.7177   -4.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485   -3.2664   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6191   -1.4210    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376   -1.5765    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797   -3.6939    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -2.7619    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206   -2.6337    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    1.6100    1.6067 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  2  0
 43  2  1  0
 29  4  1  0
 41 32  1  0
 14  7  1  0
 26 17  1  0
  3 44  1  0
  8 45  1  0
  9 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 17 50  1  6
 19 51  1  6
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  1
 23 56  1  0
 24 57  1  6
 25 58  1  0
 26 59  1  1
 27 60  1  0
 28 61  1  0
 32 62  1  1
 34 63  1  1
 35 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  1
 40 70  1  0
 41 71  1  6
 42 72  1  0
 43 73  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -3.080   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      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   29                                                  
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21                                                            
CONECT   27   20                                                            
CONECT   28   19                                                            
CONECT   29   11    7                                                       
CONECT   30    8   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34                                                            
CONECT   40   33                                                            
CONECT   41   32                                                            
CONECT   42    4                                                            
CONECT   43    3                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    NP0043859
HETATM    1  O1  UNL     1       3.902   3.812   2.731  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.995   3.125   2.194  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.708   3.576   2.214  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.722   2.813   1.620  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.517   3.147   1.585  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.517   2.461   1.031  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.820   3.080   1.141  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.961   4.314   1.781  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.175   4.952   1.918  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.323   4.389   1.420  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.567   5.038   1.558  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.218   3.183   0.789  1.00  0.00           C  
HETATM   13  O4  UNL     1      -6.364   2.597   0.278  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.972   2.534   0.651  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.235   1.259   0.421  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.211   0.519  -0.158  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.185  -0.692  -0.816  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.538  -0.610  -2.136  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.708  -1.188  -2.523  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.947  -0.345  -2.260  1.00  0.00           C  
HETATM   21  O7  UNL     1      -6.033  -1.120  -2.727  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.908  -2.617  -2.094  1.00  0.00           C  
HETATM   23  O8  UNL     1      -3.671  -3.531  -3.146  1.00  0.00           O  
HETATM   24  C16 UNL     1      -3.069  -3.003  -0.917  1.00  0.00           C  
HETATM   25  O9  UNL     1      -3.704  -4.007  -0.190  1.00  0.00           O  
HETATM   26  C17 UNL     1      -2.937  -1.775  -0.043  1.00  0.00           C  
HETATM   27  O10 UNL     1      -2.207  -2.169   1.080  1.00  0.00           O  
HETATM   28  C18 UNL     1       0.096   0.829   0.421  1.00  0.00           C  
HETATM   29  C19 UNL     1       1.110   1.561   1.002  1.00  0.00           C  
HETATM   30  C20 UNL     1       2.434   1.104   0.985  1.00  0.00           C  
HETATM   31  O11 UNL     1       2.668  -0.092   0.370  1.00  0.00           O  
HETATM   32  C21 UNL     1       3.920  -0.665   0.277  1.00  0.00           C  
HETATM   33  O12 UNL     1       4.318  -0.865  -1.070  1.00  0.00           O  
HETATM   34  C22 UNL     1       5.667  -1.112  -1.059  1.00  0.00           C  
HETATM   35  C23 UNL     1       6.283  -1.111  -2.437  1.00  0.00           C  
HETATM   36  O13 UNL     1       5.697  -2.094  -3.243  1.00  0.00           O  
HETATM   37  C24 UNL     1       6.070  -2.369  -0.358  1.00  0.00           C  
HETATM   38  O14 UNL     1       7.467  -2.294  -0.152  1.00  0.00           O  
HETATM   39  C25 UNL     1       5.450  -2.407   1.028  1.00  0.00           C  
HETATM   40  O15 UNL     1       5.637  -3.638   1.621  1.00  0.00           O  
HETATM   41  C26 UNL     1       3.983  -2.055   0.896  1.00  0.00           C  
HETATM   42  O16 UNL     1       3.353  -2.097   2.130  1.00  0.00           O  
HETATM   43  C27 UNL     1       3.337   1.930   1.598  1.00  0.00           C  
HETATM   44  H1  UNL     1       1.401   4.515   2.674  1.00  0.00           H  
HETATM   45  H2  UNL     1      -2.050   4.764   2.178  1.00  0.00           H  
HETATM   46  H3  UNL     1      -4.256   5.904   2.418  1.00  0.00           H  
HETATM   47  H4  UNL     1      -6.638   5.930   2.026  1.00  0.00           H  
HETATM   48  H5  UNL     1      -6.316   1.720  -0.185  1.00  0.00           H  
HETATM   49  H6  UNL     1      -3.955   1.581   0.142  1.00  0.00           H  
HETATM   50  H7  UNL     1      -1.118  -1.073  -0.818  1.00  0.00           H  
HETATM   51  H8  UNL     1      -3.661  -1.237  -3.658  1.00  0.00           H  
HETATM   52  H9  UNL     1      -4.951   0.566  -2.892  1.00  0.00           H  
HETATM   53  H10 UNL     1      -5.071  -0.038  -1.225  1.00  0.00           H  
HETATM   54  H11 UNL     1      -6.686  -1.287  -2.004  1.00  0.00           H  
HETATM   55  H12 UNL     1      -4.984  -2.811  -1.807  1.00  0.00           H  
HETATM   56  H13 UNL     1      -3.405  -4.404  -2.771  1.00  0.00           H  
HETATM   57  H14 UNL     1      -2.052  -3.329  -1.232  1.00  0.00           H  
HETATM   58  H15 UNL     1      -3.450  -4.883  -0.584  1.00  0.00           H  
HETATM   59  H16 UNL     1      -3.908  -1.429   0.324  1.00  0.00           H  
HETATM   60  H17 UNL     1      -2.199  -1.465   1.768  1.00  0.00           H  
HETATM   61  H18 UNL     1       0.394  -0.097  -0.035  1.00  0.00           H  
HETATM   62  H19 UNL     1       4.763  -0.112   0.726  1.00  0.00           H  
HETATM   63  H20 UNL     1       6.162  -0.262  -0.504  1.00  0.00           H  
HETATM   64  H21 UNL     1       6.166  -0.094  -2.859  1.00  0.00           H  
HETATM   65  H22 UNL     1       7.359  -1.364  -2.344  1.00  0.00           H  
HETATM   66  H23 UNL     1       5.630  -1.718  -4.158  1.00  0.00           H  
HETATM   67  H24 UNL     1       5.849  -3.266  -0.950  1.00  0.00           H  
HETATM   68  H25 UNL     1       7.619  -1.421   0.292  1.00  0.00           H  
HETATM   69  H26 UNL     1       5.938  -1.577   1.606  1.00  0.00           H  
HETATM   70  H27 UNL     1       6.580  -3.694   1.918  1.00  0.00           H  
HETATM   71  H28 UNL     1       3.513  -2.762   0.193  1.00  0.00           H  
HETATM   72  H29 UNL     1       3.921  -2.634   2.744  1.00  0.00           H  
HETATM   73  H30 UNL     1       4.378   1.610   1.607  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   43
CONECT    3    4    4   44
CONECT    4    5   29
CONECT    5    6
CONECT    6    7   15   15
CONECT    7    8    8   14
CONECT    8    9   45
CONECT    9   10   10   46
CONECT   10   11   12
CONECT   11   47
CONECT   12   13   14   14
CONECT   13   48
CONECT   14   49
CONECT   15   16   28
CONECT   16   17
CONECT   17   18   26   50
CONECT   18   19
CONECT   19   20   22   51
CONECT   20   21   52   53
CONECT   21   54
CONECT   22   23   24   55
CONECT   23   56
CONECT   24   25   26   57
CONECT   25   58
CONECT   26   27   59
CONECT   27   60
CONECT   28   29   29   61
CONECT   29   30
CONECT   30   31   43   43
CONECT   31   32
CONECT   32   33   41   62
CONECT   33   34
CONECT   34   35   37   63
CONECT   35   36   64   65
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   41   69
CONECT   40   70
CONECT   41   42   71
CONECT   42   72
CONECT   43   73
END

NP0043859
     RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
    3.9018    3.8117    2.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    3.1248    2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078    3.5764    2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    2.8126    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    3.1470    1.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    2.4607    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    3.0801    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613    4.3138    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    4.9518    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232    4.3888    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5669    5.0379    1.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    3.1833    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3636    2.5968    0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    2.5343    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    1.2591    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    0.5187   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   -0.6920   -0.8158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5383   -0.6095   -2.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -1.1885   -2.5226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9470   -0.3454   -2.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330   -1.1198   -2.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -2.6165   -2.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6710   -3.5307   -3.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -3.0034   -0.9167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7043   -4.0072   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -1.7753   -0.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2071   -2.1685    1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8292    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    1.5608    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    1.1036    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.0915    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -0.6646    0.2765 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3178   -0.8651   -1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674   -1.1122   -1.0588 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2828   -1.1115   -2.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966   -2.0944   -3.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -2.3689   -0.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4667   -2.2942   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -2.4065    1.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6371   -3.6380    1.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -2.0552    0.8958 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3533   -2.0969    2.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    1.9301    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    4.5148    2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    4.7636    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2555    5.9045    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6381    5.9296    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156    1.7199   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554    1.5813    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -1.0729   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -1.2365   -3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514    0.5662   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712   -0.0384   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6856   -1.2873   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836   -2.8114   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -4.4038   -2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -3.3293   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -4.8833   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -1.4289    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -1.4645    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -0.0966   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634   -0.1117    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -0.2617   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660   -0.0941   -2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589   -1.3642   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300   -1.7177   -4.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485   -3.2664   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6191   -1.4210    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376   -1.5765    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797   -3.6939    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -2.7619    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206   -2.6337    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    1.6100    1.6067 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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30 43  2  0
 43  2  1  0
 29  4  1  0
 41 32  1  0
 14  7  1  0
 26 17  1  0
  3 44  1  0
  8 45  1  0
  9 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 17 50  1  6
 19 51  1  6
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  1
 23 56  1  0
 24 57  1  6
 25 58  1  0
 26 59  1  1
 27 60  1  0
 28 61  1  0
 32 62  1  1
 34 63  1  1
 35 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  1
 40 70  1  0
 41 71  1  6
 42 72  1  0
 43 73  1  0
M  END

View in JSmol

Synonyms

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

Chemical Formula

C₂₇H₃₀O₁₆

Average Mass

610.5210 Da

Monoisotopic Mass

610.15338 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(=O)C=C3OC(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,31-38H,7-8H2/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

InChI Key

MVCZYIINCNBXDB-ZOTFFYTFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Other

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-0.76	ALOGPS
logP	-3.7	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.61	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	143.69 m³·mol⁻¹	ChemAxon
Polarizability	57.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

165000

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cyanidin 3,5-di-O-beta-D-glucoside (NP0043859)

MOL for NP0043859 (Cyanidin 3,5-di-O-beta-D-glucoside)

3D MOL for NP0043859 (Cyanidin 3,5-di-O-beta-D-glucoside)

3D SDF for NP0043859 (Cyanidin 3,5-di-O-beta-D-glucoside)

3D-SDF for NP0043859 (Cyanidin 3,5-di-O-beta-D-glucoside)

PDB for NP0043859 (Cyanidin 3,5-di-O-beta-D-glucoside)

3D PDB for NP0043859 (Cyanidin 3,5-di-O-beta-D-glucoside)

SMILES for NP0043859 (Cyanidin 3,5-di-O-beta-D-glucoside)

INCHI for NP0043859 (Cyanidin 3,5-di-O-beta-D-glucoside)

Structure for NP0043859 (Cyanidin 3,5-di-O-beta-D-glucoside)

3D Structure for NP0043859 (Cyanidin 3,5-di-O-beta-D-glucoside)