NP-MRD: Showing NP-Card for 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside (NP0045705)

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Record Information

Version

2.0

Created at

2022-03-17 19:36:06 UTC

Updated at

2022-03-17 19:36:06 UTC

NP-MRD ID

NP0045705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Carboxypyranocyanidin 3-O-beta-glucopyranoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221362D          

 37 41  0  0  0  0            999 V2000
   -3.7714    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    1.9447    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    4.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -3.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -1.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3239   -1.8488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7364   -1.1343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3239   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5011   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9136    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -2.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13  8  1  0  0  0  0
  5  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
  2 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  9 33  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 31 34  1  6  0  0  0
 28 35  1  1  0  0  0
 29 36  1  6  0  0  0
 30 37  1  1  0  0  0
 35 26  1  0  0  0  0
M  CHG  1   7   1
M  END


  Mrv0541 02241221362D          

 37 41  0  0  0  0            999 V2000
   -3.7714    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    1.9447    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    4.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -3.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -1.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3239   -1.8488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7364   -1.1343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3239   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5011   -0.4199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9136    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -2.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13  8  1  0  0  0  0
  5  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
  2 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  9 33  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 31 34  1  6  0  0  0
 28 35  1  1  0  0  0
 29 36  1  6  0  0  0
 30 37  1  1  0  0  0
 35 26  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0045705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(O)=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O13/c25-7-16-18(29)19(30)20(31)24(36-16)37-22-10-6-15(23(32)33)34-13-4-9(26)5-14(17(10)13)35-21(22)8-1-2-11(27)12(28)3-8/h1-6,16,18-20,24-25,29-31H,7H2,(H3-,26,27,28,32,33)/p+1/t16-,18-,19+,20-,24+/m1/s1

> <INCHI_KEY>
DTHNDBFHAFORNZ-KXJGTOPRSA-O

> <FORMULA>
C24H21O13

> <MOLECULAR_WEIGHT>
517.4157

> <EXACT_MASS>
517.098215758

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
48.39403633353735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-carboxy-3-(3,4-dihydroxyphenyl)-11-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.607599999999999

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.228953768505082

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1943064838853727

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092382294645

> <JCHEM_POLAR_SURFACE_AREA>
219.73999999999995

> <JCHEM_REFRACTIVITY>
131.4478

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-carboxy-3-(3,4-dihydroxyphenyl)-11-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.040   3.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.374   2.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.374   1.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.040   0.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.706   1.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.706   2.860   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.373   3.630   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -4.373   0.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.039   1.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.039   2.860   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.040  -0.990   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.706  -1.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.373  -0.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.705   3.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.372   5.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.705   5.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.372   2.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.962   3.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.962   5.170   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.296   5.940   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.372   7.480   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -9.707   3.630   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.706  -3.300   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.373  -4.070   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.040  -4.070   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.935  -6.118   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.705  -2.117   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.935  -3.451   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.605  -3.451   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.375  -2.117   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.605  -0.784   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.935  -0.784   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.705   0.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.375   0.550   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.705  -4.785   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.375  -4.785   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.915  -2.117   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    6    8    4                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    9   13    5                                                  
CONECT    9    8   10   33                                                  
CONECT   10    7    9   14                                                  
CONECT   11    4   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13    8   12                                                       
CONECT   14   10   16   17                                                  
CONECT   15   16   19   21                                                  
CONECT   16   14   15                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   15   18   20                                                  
CONECT   20   19                                                            
CONECT   21   15                                                            
CONECT   22    2                                                            
CONECT   23   12   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   35                                                            
CONECT   27   28   32                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   34                                                  
CONECT   32   27   31   33                                                  
CONECT   33    9   32                                                       
CONECT   34   31                                                            
CONECT   35   28   26                                                       
CONECT   36   29                                                            
CONECT   37   30                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
5-Carboxypyranocyanidin 3-O-b-glucopyranoside	Generator
5-Carboxypyranocyanidin 3-O-β-glucopyranoside	Generator

Chemical Formula

C₂₄H₂₁O₁₃

Average Mass

517.4157 Da

Monoisotopic Mass

517.09822 Da

IUPAC Name

7-carboxy-3-(3,4-dihydroxyphenyl)-11-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

Traditional Name

7-carboxy-3-(3,4-dihydroxyphenyl)-11-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium

CAS Registry Number

566942-52-7

SMILES

OC[C@H]1O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(O)=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C24H20O13/c25-7-16-18(29)19(30)20(31)24(36-16)37-22-10-6-15(23(32)33)34-13-4-9(26)5-14(17(10)13)35-21(22)8-1-2-11(27)12(28)3-8/h1-6,16,18-20,24-25,29-31H,7H2,(H3-,26,27,28,32,33)/p+1/t16-,18-,19+,20-,24+/m1/s1

InChI Key

DTHNDBFHAFORNZ-KXJGTOPRSA-O

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium cepa	FooDB	KNAPSACK

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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Heteroaromatic compound
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organic cation
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	1.62	ALOGPS
logP	0.61	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	219.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.45 m³·mol⁻¹	ChemAxon
Polarizability	48.39 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001662

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside (NP0045705)

MOL for NP0045705 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

3D MOL for NP0045705 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

3D SDF for NP0045705 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

3D-SDF for NP0045705 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

PDB for NP0045705 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

3D PDB for NP0045705 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

SMILES for NP0045705 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

INCHI for NP0045705 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

Structure for NP0045705 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)

3D Structure for NP0045705 (5-Carboxypyranocyanidin 3-O-beta-glucopyranoside)