NP-MRD: Showing NP-Card for Malvidin 3-rhamnoside 5-glucoside (NP0048990)

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Record Information

Version

2.0

Created at

2022-03-17 21:05:24 UTC

Updated at

2022-03-17 21:05:24 UTC

NP-MRD ID

NP0048990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malvidin 3-rhamnoside 5-glucoside

Description

Malvidin 3-rhamnoside 5-glucoside is found in Ampelopsis brevipedunculata , Cicer pinnatifidum, Lathyrus latifolius, Lathyrus odoratus , Vicia deflexa, Vicia pseudo-orobus and Vicia unijuga .

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241209042D          

 45 49  0  0  0  0            999 V2000
   -1.0716    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.2374    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5002    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -3.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  CHG  1  21   1
M  END


  Mrv0541 02241209042D          

 45 49  0  0  0  0            999 V2000
   -1.0716    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.2374    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5002    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -3.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
NP0048990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(41-10)44-18-8-13-14(42-27(18)11-4-16(39-2)21(33)17(5-11)40-3)6-12(31)7-15(13)43-29-26(38)24(36)22(34)19(9-30)45-29/h4-8,10,19-20,22-26,28-30,32,34-38H,9H2,1-3H3,(H-,31,33)/p+1

> <INCHI_KEY>
GNUHZLJAPZCZJW-UHFFFAOYSA-O

> <FORMULA>
C29H35O16

> <MOLECULAR_WEIGHT>
639.5786

> <EXACT_MASS>
639.192510072

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
62.62092409468673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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>
0.65

> <JCHEM_LOGP>
-1.4117000000000002

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.8754971886338145

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.642100085525558

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122004239460104

> <JCHEM_POLAR_SURFACE_AREA>
250.58999999999992

> <JCHEM_REFRACTIVITY>
157.80369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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

$$$$

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      -2.000   5.389   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.667   5.389   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.334   5.389   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -8.668   3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.002   3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.667   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.335   3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.000   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.000   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.335  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.000  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.666  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.666   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.666   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.001   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.001  -1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.666  -2.310   0.000  0.00  0.00           O+1
HETATM   22  O   UNK     0      -4.667   6.929   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.667  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.335   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.335   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.001   3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.001   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.666   5.389   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.002   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.667   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.002   5.389   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.667  -6.160   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.002  -6.929   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.335   5.389   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.335   6.929   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.334  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.002  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.667  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.335  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.335  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.667  -1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.002  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.334  -1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.668  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8                                                       
CONECT    8    4    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    2    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   41                                                  
CONECT   21   16   20                                                       
CONECT   22    3                                                            
CONECT   23   14                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   25   29   31                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31                                                            
CONECT   33   34   39                                                       
CONECT   34   33                                                            
CONECT   35   27   31   36                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   37   39   43                                                  
CONECT   39   33   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   20   40   42                                                  
CONECT   42   41   43                                                       
CONECT   43   38   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₅O₁₆

Average Mass

639.5786 Da

Monoisotopic Mass

639.19251 Da

IUPAC Name

7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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 Name

7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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 Number

53925-29-4

SMILES

COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2

InChI Identifier

InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(41-10)44-18-8-13-14(42-27(18)11-4-16(39-2)21(33)17(5-11)40-3)6-12(31)7-15(13)43-29-26(38)24(36)22(34)19(9-30)45-29/h4-8,10,19-20,22-26,28-30,32,34-38H,9H2,1-3H3,(H-,31,33)/p+1

InChI Key

GNUHZLJAPZCZJW-UHFFFAOYSA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ampelopsis brevipedunculata	Plant	KNApSAcK
Cicer pinnatifidum	Plant	KNApSAcK
Lathyrus latifolius	Plant	KNApSAcK
Lathyrus odoratus	Plant	KNApSAcK
Pisum sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vicia deflexa	Plant	KNApSAcK
Vicia pseudo-orobus	Plant	KNApSAcK
Vicia unijuga	Plant	KNApSAcK

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-5-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-5-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	0.65	ALOGPS
logP	-1.4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	250.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.8 m³·mol⁻¹	ChemAxon
Polarizability	62.62 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

FDB017216

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 Malvidin 3-rhamnoside 5-glucoside (NP0048990)

MOL for NP0048990 (Malvidin 3-rhamnoside 5-glucoside)

3D MOL for NP0048990 (Malvidin 3-rhamnoside 5-glucoside)

3D SDF for NP0048990 (Malvidin 3-rhamnoside 5-glucoside)

3D-SDF for NP0048990 (Malvidin 3-rhamnoside 5-glucoside)

PDB for NP0048990 (Malvidin 3-rhamnoside 5-glucoside)

3D PDB for NP0048990 (Malvidin 3-rhamnoside 5-glucoside)

SMILES for NP0048990 (Malvidin 3-rhamnoside 5-glucoside)

INCHI for NP0048990 (Malvidin 3-rhamnoside 5-glucoside)

Structure for NP0048990 (Malvidin 3-rhamnoside 5-glucoside)

3D Structure for NP0048990 (Malvidin 3-rhamnoside 5-glucoside)