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Showing NP-Card for Pelargonidin 3-rhamnoside 5-glucoside (NP0049006)

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Record Information
Version2.0
Created at2022-03-17 21:05:38 UTC
Updated at2022-03-17 21:05:38 UTC
NP-MRD IDNP0049006
Secondary Accession NumbersNone
Natural Product Identification
Common NamePelargonidin 3-rhamnoside 5-glucoside
DescriptionPelargonidin 3-rhamnoside 5-glucoside, also known as pelargonidin 5-glucoside 3-rhamnoside, belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Pelargonidin 3-rhamnoside 5-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, pelargonidin 3-rhamnoside 5-glucoside has been detected, but not quantified in, common pea and pulses. Pelargonidin 3-rhamnoside 5-glucoside is found in Lathyrus odoratus and Pisum spp.. This could make pelargonidin 3-rhamnoside 5-glucoside a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049006 (Pelargonidin 3-rhamnoside 5-glucoside)


  Mrv0541 05061310132D          

 41 45  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
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 11  3  1  0  0  0  0
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 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
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 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  9  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 10  1  0  0  0  0
 37 26  1  0  0  0  0
 38 15  1  0  0  0  0
 38 25  2  0  0  0  0
 39 16  1  0  0  0  0
 39 27  1  0  0  0  0
 40 17  1  0  0  0  0
 40 26  1  0  0  0  0
 41 18  1  0  0  0  0
 41 27  1  0  0  0  0
M  CHG  1  38   1
M  END
Download

3D MOL for NP0049006 (Pelargonidin 3-rhamnoside 5-glucoside)

Download
3D SDF for NP0049006 (Pelargonidin 3-rhamnoside 5-glucoside)

  Mrv0541 05061310132D          

 41 45  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  9  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 10  1  0  0  0  0
 37 26  1  0  0  0  0
 38 15  1  0  0  0  0
 38 25  2  0  0  0  0
 39 16  1  0  0  0  0
 39 27  1  0  0  0  0
 40 17  1  0  0  0  0
 40 26  1  0  0  0  0
 41 18  1  0  0  0  0
 41 27  1  0  0  0  0
M  CHG  1  38   1
M  END
> <DATABASE_ID>
NP0049006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2=CC3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(37-10)40-17-8-14-15(38-25(17)11-2-4-12(29)5-3-11)6-13(30)7-16(14)39-27-24(36)22(34)20(32)18(9-28)41-27/h2-8,10,18-24,26-28,31-36H,9H2,1H3,(H-,29,30)/p+1

> <INCHI_KEY>
MIRNSFCHJINZJP-UHFFFAOYSA-O

> <FORMULA>
C27H31O14

> <MOLECULAR_WEIGHT>
579.5266

> <EXACT_MASS>
579.1713807

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.991466259022395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.9063000000000003

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.369903127633656

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.660004416264481

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122004239460104

> <JCHEM_POLAR_SURFACE_AREA>
232.12999999999997

> <JCHEM_REFRACTIVITY>
144.8773

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.34e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049006 (Pelargonidin 3-rhamnoside 5-glucoside)
Download
PDB for NP0049006 (Pelargonidin 3-rhamnoside 5-glucoside)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   39  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    4   11                                                       
CONECT    3    5   11                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6   13   15                                                       
CONECT    7   13   16                                                       
CONECT    8   14   17                                                       
CONECT    9   18   28                                                       
CONECT   10    1   19   37                                                  
CONECT   11    2    3   25                                                  
CONECT   12    4    5   29                                                  
CONECT   13    6    7   30                                                  
CONECT   14    8   15   16                                                  
CONECT   15    6   14   38                                                  
CONECT   16    7   14   39                                                  
CONECT   17    8   25   40                                                  
CONECT   18    9   20   41                                                  
CONECT   19   10   21   31                                                  
CONECT   20   18   22   32                                                  
CONECT   21   19   23   33                                                  
CONECT   22   20   24   34                                                  
CONECT   23   21   26   35                                                  
CONECT   24   22   27   36                                                  
CONECT   25   11   17   38                                                  
CONECT   26   23   37   40                                                  
CONECT   27   24   39   41                                                  
CONECT   28    9                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   10   26                                                       
CONECT   38   15   25                                                       
CONECT   39   16   27                                                       
CONECT   40   17   26                                                       
CONECT   41   18   27                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

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3D PDB for NP0049006 (Pelargonidin 3-rhamnoside 5-glucoside)
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SMILES for NP0049006 (Pelargonidin 3-rhamnoside 5-glucoside)
CC1OC(OC2=CC3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O
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INCHI for NP0049006 (Pelargonidin 3-rhamnoside 5-glucoside)
InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(37-10)40-17-8-14-15(38-25(17)11-2-4-12(29)5-3-11)6-13(30)7-16(14)39-27-24(36)22(34)20(32)18(9-28)41-27/h2-8,10,18-24,26-28,31-36H,9H2,1H3,(H-,29,30)/p+1
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Synonyms
ValueSource
Pelargonidin 3-rhamnoside-5-glucosideHMDB
Pelargonidin 5-glucoside 3-rhamnosideHMDB
Chemical FormulaC27H31O14
Average Mass579.5266 Da
Monoisotopic Mass579.17138 Da
IUPAC Name7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium
Traditional Name7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium
CAS Registry Number53925-32-9
SMILES
CC1OC(OC2=CC3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(37-10)40-17-8-14-15(38-25(17)11-2-4-12(29)5-3-11)6-13(30)7-16(14)39-27-24(36)22(34)20(32)18(9-28)41-27/h2-8,10,18-24,26-28,31-36H,9H2,1H3,(H-,29,30)/p+1
InChI KeyMIRNSFCHJINZJP-UHFFFAOYSA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lathyrus odoratusPlant
Pisum sativumFooDB
Pisum spp.Plant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAnthocyanidin-5-O-glycosides
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.58ALOGPS
logP-0.91ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)6.66ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area232.13 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity144.88 m³·mol⁻¹ChemAxon
Polarizability55.99 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0038086  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017300  
KNApSAcK IDC00006641  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74976917  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available