NP-MRD: Showing NP-Card for Pelargonidin 3-sophoroside (NP0047700)

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Record Information

Version

2.0

Created at

2022-03-17 20:44:30 UTC

Updated at

2022-03-17 20:44:31 UTC

NP-MRD ID

NP0047700

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pelargonidin 3-sophoroside

Description

Pelargonidin 3-sophoroside 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. Pelargonidin 3-sophoroside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, pelargonidin 3-sophoroside is found, on average, in the highest concentration in red raspberries. Pelargonidin 3-sophoroside has also been detected, but not quantified in, scarlet beans. Pelargonidin 3-sophoroside is found in Amphithalea spp., Coelidium spp., Cornus canadensis , Cyrtanthus angustifolia, Erythrina spp., Hypocalyptus spp., Liparia spp., Papaver orientale , Papaver rhoeas and Tropaeolum majus . This could make pelargonidin 3-sophoroside a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241211512D          

 42 46  0  0  0  0            999 V2000
   -0.0007    0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7140   -0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4286   -2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -0.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5709   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2842   -0.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -3.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1417   -1.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4286   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.7843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7139   -1.6088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0007   -2.0225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0007   -2.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -1.6102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2842   -2.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    3.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -0.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.1001    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2842    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  1  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 18 19  1  6  0  0  0
 20 21  1  6  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 39  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 41  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  2  1  1  1  0  0  0
 16 15  1  6  0  0  0
 12 11  1  1  0  0  0
  7 42  1  6  0  0  0
M  CHG  1  40   1
M  END


  Mrv0541 02241211512D          

 42 46  0  0  0  0            999 V2000
   -0.0007    0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7140   -0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4286   -2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -0.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5709   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2842   -0.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -3.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1417   -1.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.7843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4286   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.7843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7139   -1.6088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0007   -2.0225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0007   -2.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -1.6102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2842   -2.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    3.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -0.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.1001    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2842    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  1  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 18 19  1  6  0  0  0
 20 21  1  6  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 39  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 41  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  2  1  1  1  0  0  0
 16 15  1  6  0  0  0
 12 11  1  1  0  0  0
  7 42  1  6  0  0  0
M  CHG  1  40   1
M  END
> <DATABASE_ID>
NP0047700

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O14/c1-11-21(34)22(35)19(9-29)40-27(11)42-26-24(37)23(36)20(10-30)41-28(26)39-18-8-15-16(33)6-14(32)7-17(15)38-25(18)12-2-4-13(31)5-3-12/h2-8,11,19-24,26-30,34-37H,9-10H2,1H3,(H2-,31,32,33)/p+1/t11-,19-,20-,21-,22-,23-,24+,26-,27+,28-/m1/s1

> <INCHI_KEY>
MJCMQFQZXCYZOU-ZKUUPHCGSA-O

> <FORMULA>
C28H33O14

> <MOLECULAR_WEIGHT>
593.5532

> <EXACT_MASS>
593.187030764

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
58.58854014506991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.12309999999999977

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.535855045367445

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3968158891935145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810926054483646

> <JCHEM_POLAR_SURFACE_AREA>
232.12999999999997

> <JCHEM_REFRACTIVITY>
149.80240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-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  O   UNK     0      -0.001   0.844   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.001  -0.695   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.333  -1.464   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.333  -3.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.775   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667  -5.315   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.332  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.666  -1.464   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.997  -0.697   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.666  -6.084   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.332  -5.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.332  -3.775   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.998  -3.003   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.998  -1.464   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -0.695   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.333  -1.464   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.333  -3.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.001  -3.775   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.001  -5.312   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.666  -3.006   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.997  -3.775   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  -3.773   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.333   6.232   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   5.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   3.920   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.333   3.151   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.001   3.920   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.001   5.462   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.998   6.229   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.332  -0.697   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.332   0.842   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.666   1.611   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.666   3.151   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.332   3.920   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.998   3.151   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.998   1.611   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   0.842   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.333   1.614   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.333   3.151   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667   3.920   0.000  0.00  0.00           O+1
HETATM   41  O   UNK     0      -7.997   3.920   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.332   0.845   0.000  0.00  0.00           C+0
CONECT    1   38    2                                                       
CONECT    2    3   16    1                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    8   14   42                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12                                                       
CONECT   12   13   20   11                                                  
CONECT   13   12   14                                                       
CONECT   14    7   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16    2   17   15                                                  
CONECT   17   16   18   22                                                  
CONECT   18    4   17   19                                                  
CONECT   19   18                                                            
CONECT   20    8   12   21                                                  
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   24   28                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   23   27                                                       
CONECT   29   24                                                            
CONECT   30   31                                                            
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   31   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38    1   37   39                                                  
CONECT   39   27   38   40                                                  
CONECT   40   35   39                                                       
CONECT   41   33                                                            
CONECT   42    7                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
Pelargonidin 3-O-sophoroside	HMDB

Chemical Formula

C₂₈H₃₃O₁₄

Average Mass

593.5532 Da

Monoisotopic Mass

593.18703 Da

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium

CAS Registry Number

54542-60-8

SMILES

C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C28H32O14/c1-11-21(34)22(35)19(9-29)40-27(11)42-26-24(37)23(36)20(10-30)41-28(26)39-18-8-15-16(33)6-14(32)7-17(15)38-25(18)12-2-4-13(31)5-3-12/h2-8,11,19-24,26-30,34-37H,9-10H2,1H3,(H2-,31,32,33)/p+1/t11-,19-,20-,21-,22-,23-,24+,26-,27+,28-/m1/s1

InChI Key

MJCMQFQZXCYZOU-ZKUUPHCGSA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amphithalea spp.	Plant	KNApSAcK
Coelidium spp.	Plant	KNApSAcK
Cornus canadensis	Plant	KNApSAcK
Cyrtanthus angustifolia	Plant	KNApSAcK
Erythrina spp.	Plant	KNApSAcK
Hypocalyptus spp.	Plant	KNApSAcK
Liparia spp.	Plant	KNApSAcK
Papaver orientale	Plant	KNApSAcK
Papaver rhoeas	Plant	KNApSAcK
Phaseolus coccineus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rubus idaeus	FooDB	PHENOL EXPLORER
Tropaeolum majus	Plant	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

Not Available

Substituents

Not Available

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	0.7	ALOGPS
logP	-0.12	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	232.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	149.8 m³·mol⁻¹	ChemAxon
Polarizability	58.59 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

HMDB0033679

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011782

KNApSAcK ID

C00006636

Chemspider ID

Not Available

KEGG Compound ID

C16305

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751477

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pelargonidin 3-sophoroside (NP0047700)

MOL for NP0047700 (Pelargonidin 3-sophoroside)

3D MOL for NP0047700 (Pelargonidin 3-sophoroside)

3D SDF for NP0047700 (Pelargonidin 3-sophoroside)

3D-SDF for NP0047700 (Pelargonidin 3-sophoroside)

PDB for NP0047700 (Pelargonidin 3-sophoroside)

3D PDB for NP0047700 (Pelargonidin 3-sophoroside)

SMILES for NP0047700 (Pelargonidin 3-sophoroside)

INCHI for NP0047700 (Pelargonidin 3-sophoroside)

Structure for NP0047700 (Pelargonidin 3-sophoroside)

3D Structure for NP0047700 (Pelargonidin 3-sophoroside)