NP-MRD: Showing NP-Card for Delphinidin 3-(6-p-coumaroylglucoside) (NP0048982)

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Record Information

Version

2.0

Created at

2022-03-17 21:05:16 UTC

Updated at

2022-03-17 21:05:16 UTC

NP-MRD ID

NP0048982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Delphinidin 3-(6-p-coumaroylglucoside)

Description

Delphinidin 3-(6-p-coumaroylgalactoside) 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. Delphinidin 3-(6-p-coumaroylgalactoside) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Delphinidin 3-(6-p-coumaroylgalactoside) is found, on average, in the highest concentration within summer grapes and grape wines. Delphinidin 3-(6-p-coumaroylgalactoside) has also been detected, but not quantified in, several different foods, such as common grapes, fruits, highbush blueberries, mung beans, and rubus (blackberry, raspberry). Delphinidin 3-(6-p-coumaroylglucoside) is found in Camellia sinensis . This could make delphinidin 3-(6-p-coumaroylgalactoside) a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241208022D          

 44 48  0  0  0  0            999 V2000
    1.0718   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -5.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -5.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -3.9188    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2155   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    5.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 35  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
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  2  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
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  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
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
M  CHG  1  32   1
M  END


  Mrv0541 02241208022D          

 44 48  0  0  0  0            999 V2000
    1.0718   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -5.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -5.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -3.9188    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2155   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    5.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 35  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
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  2  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
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  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
 41 44  1  0  0  0  0
 42 43  2  0  0  0  0
M  CHG  1  32   1
M  END
> <DATABASE_ID>
NP0048982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1

> <INCHI_KEY>
DHTPVCYNNWQRMN-UHFFFAOYSA-O

> <FORMULA>
C30H27O14

> <MOLECULAR_WEIGHT>
611.527

> <EXACT_MASS>
611.140080572

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
59.03901845807036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.5162999999999993

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.290540311325717

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.366206630280113

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678969695794679

> <JCHEM_POLAR_SURFACE_AREA>
239.96999999999997

> <JCHEM_REFRACTIVITY>
159.78699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-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       2.001  -4.235   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.001  -2.695   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.666  -1.925   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.666  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.666   0.385   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.666   1.925   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.667  -2.695   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.335  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.335  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001   0.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.001   1.925   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.667   0.385   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.335 -11.165   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.335  -9.625   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.001  -8.855   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.001  -7.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.335  -6.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.667  -7.315   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.002  -6.545   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.667  -8.855   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.002  -9.625   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.335  -2.695   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.335  -4.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.668  -5.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.668  -6.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.335  -7.315   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.001  -6.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.001  -5.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.666  -4.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.666  -5.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.666  -6.545   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.666  -7.315   0.000  0.00  0.00           O+1
HETATM   33  O   UNK     0      -6.002  -7.315   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.335   1.925   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.001   2.695   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.001   4.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.335   5.005   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.335   6.545   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.668   7.315   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.668   8.855   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.335   9.625   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.001   8.855   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.001   7.315   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.335  11.165   0.000  0.00  0.00           O+0
CONECT    1    2   30                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5   35                                                       
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    8   10   12                                                  
CONECT   10    4    9   11                                                  
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13   14                                                            
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   14   18   21                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   23   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30    1   29   31                                                  
CONECT   31   16   30   32                                                  
CONECT   32   27   31                                                       
CONECT   33   25                                                            
CONECT   34   35                                                            
CONECT   35    6   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   38   42                                                       
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
Delphinidin 3-O-beta-D-(6-O-(e)-p-coumaryl)galactopyranoside	HMDB

Chemical Formula

C₃₀H₂₇O₁₄

Average Mass

611.5270 Da

Monoisotopic Mass

611.14008 Da

IUPAC Name

5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium

CAS Registry Number

339080-03-4

SMILES

OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1

InChI Key

DHTPVCYNNWQRMN-UHFFFAOYSA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Camellia sinensis	Plant	KNApSAcK
Vaccinium corymbosum	FooDB	PHENOL EXPLORER
Vigna radiata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vitis aestivalis	FooDB	PHENOL EXPLORER
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

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
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxycinnamic acid or derivatives
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid
Coumaric acid or derivatives
Hydroxycinnamic acid
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
Styrene
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Carboximidic acid
Oxacycle
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	3.08	ALOGPS
logP	3.52	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	239.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.79 m³·mol⁻¹	ChemAxon
Polarizability	59.04 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

HMDB0037089

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017204

KNApSAcK ID

C00006878

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

74977041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Delphinidin 3-(6-p-coumaroylglucoside) (NP0048982)

MOL for NP0048982 (Delphinidin 3-(6-p-coumaroylglucoside))

3D MOL for NP0048982 (Delphinidin 3-(6-p-coumaroylglucoside))

3D SDF for NP0048982 (Delphinidin 3-(6-p-coumaroylglucoside))

3D-SDF for NP0048982 (Delphinidin 3-(6-p-coumaroylglucoside))

PDB for NP0048982 (Delphinidin 3-(6-p-coumaroylglucoside))

3D PDB for NP0048982 (Delphinidin 3-(6-p-coumaroylglucoside))

SMILES for NP0048982 (Delphinidin 3-(6-p-coumaroylglucoside))

INCHI for NP0048982 (Delphinidin 3-(6-p-coumaroylglucoside))

Structure for NP0048982 (Delphinidin 3-(6-p-coumaroylglucoside))

3D Structure for NP0048982 (Delphinidin 3-(6-p-coumaroylglucoside))