NP-MRD: Showing NP-Card for Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside] (NP0057860)

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Record Information

Version

2.0

Created at

2022-04-28 03:13:37 UTC

Updated at

2022-04-28 03:13:37 UTC

NP-MRD ID

NP0057860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside]

Description

(3-{[(2S,3S,4R,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-7H-chromen-7-ylidene)[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[1-hydroxy-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)prop-1-en-1-yl]oxy}methyl)oxan-2-yl]oxidanium belongs to the class of organic compounds known as anthocyanidin 7-o-6-p-coumaroyl glycosides. These are anthocyanidin 7-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside] is found in Bletilla striata . Based on a literature review very few articles have been published on (3-{[(2S,3S,4R,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-7H-chromen-7-ylidene)[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[1-hydroxy-3-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)prop-1-en-1-yl]oxy}methyl)oxan-2-yl]oxidanium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282205132D          

118128  0  0  1  0            999 V2000
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  1118  1  0  0  0  0
M  CHG  1  31   1
M  END

     RDKit          3D

199209  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  46   1
M  END


  Mrv1652304282205132D          

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 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 65 67  1  1  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 73 78  1  0  0  0  0
 77 79  1  0  0  0  0
 76 80  1  0  0  0  0
 81 80  1  1  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 81 86  1  0  0  0  0
 85 87  1  1  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 89 91  1  0  0  0  0
 91 92  2  0  0  0  0
 92 93  1  0  0  0  0
 93 94  2  0  0  0  0
 94 95  1  0  0  0  0
 95 96  2  0  0  0  0
 96 97  1  0  0  0  0
 97 98  2  0  0  0  0
 93 98  1  0  0  0  0
 97 99  1  0  0  0  0
 96100  1  0  0  0  0
101100  1  1  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
101106  1  0  0  0  0
105107  1  1  0  0  0
107108  1  0  0  0  0
104109  1  6  0  0  0
103110  1  1  0  0  0
102111  1  1  0  0  0
 84112  1  6  0  0  0
 83113  1  1  0  0  0
 82114  1  6  0  0  0
 64115  1  6  0  0  0
 63116  1  1  0  0  0
 62117  1  6  0  0  0
  1118  1  0  0  0  0
M  CHG  1  31   1
M  END
> <DATABASE_ID>
NP0057860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=CC=C(\C=C\C(=O)OC[C@H]5O[C@@H](OC6=C(O)C=CC(=C6)C6=[O+]C7=CC(O[C@@H]8O[C@H](COC(=O)\C=C\C9=CC(O)=C(O)C=C9)[C@@H](O)[C@H](O)[C@@H]8O)=CC(O)=C7C=C6O[C@@H]6O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C=C4O)[C@H](O)[C@@H](O)[C@@H]3O)C=C2O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C75H80O43/c76-23-45-55(89)60(94)66(100)72(114-45)110-40-10-2-29(16-38(40)81)5-13-52(86)105-25-47-57(91)62(96)67(101)73(116-47)111-41-11-3-30(17-39(41)82)6-14-53(87)106-26-48-58(92)63(97)68(102)74(117-48)112-43-18-31(7-9-35(43)78)70-44(113-75-69(103)64(98)59(93)49(118-75)27-107-54(88)22-50(83)84)21-33-36(79)19-32(20-42(33)109-70)108-71-65(99)61(95)56(90)46(115-71)24-104-51(85)12-4-28-1-8-34(77)37(80)15-28/h1-21,45-49,55-69,71-76,89-103H,22-27H2,(H6-,77,78,79,80,81,82,83,84,85)/p+1/b13-5+,14-6+/t45-,46-,47-,48-,49-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64-,65+,66+,67-,68-,69+,71-,72-,73-,74-,75-/m1/s1

> <INCHI_KEY>
FJMKZFRWAZTBGW-XROATSQBSA-O

> <FORMULA>
C75H81O43

> <MOLECULAR_WEIGHT>
1670.429

> <EXACT_MASS>
1669.414607688

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_ATOM_COUNT>
199

> <JCHEM_AVERAGE_POLARIZABILITY>
156.93393737066663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3S,4R,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
-0.5897999999999954

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.524817683277104

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.292397218009868

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954307534493453

> <JCHEM_POLAR_SURFACE_AREA>
693.0000000000003

> <JCHEM_REFRACTIVITY>
390.91919999999976

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,4R,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+1
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -5.335  13.860   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -8.002  15.400   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0     -10.669  15.400   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -10.669  18.480   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -10.669  20.020   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -12.003  20.790   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -12.003  22.330   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      -8.002  23.100   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0     -10.669  24.640   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     -13.337  24.640   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -14.670  25.410   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0     -14.670  26.950   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -13.337  27.720   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0     -12.003  26.950   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0     -13.337  29.260   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0     -14.670  30.030   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0     -16.004  27.720   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0     -16.004  24.640   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0     -13.337  23.100   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6  118                                                  
CONECT    2    1    3   34                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   22                                                            
CONECT   28   11                                                            
CONECT   29   10                                                            
CONECT   30    9                                                            
CONECT   31    3   32                                                       
CONECT   32   31   33   53                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33    2                                                       
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   52                                                  
CONECT   38   37   39   51                                                  
CONECT   39   38   40   50                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   39                                                            
CONECT   51   38                                                            
CONECT   52   37                                                            
CONECT   53   32   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   58                                                       
CONECT   58   57   53                                                       
CONECT   59   56                                                            
CONECT   60   55   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63  117                                                  
CONECT   63   62   64  116                                                  
CONECT   64   63   65  115                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65   61                                                       
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   80                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77   73                                                       
CONECT   79   77                                                            
CONECT   80   76   81                                                       
CONECT   81   80   82   86                                                  
CONECT   82   81   83  114                                                  
CONECT   83   82   84  113                                                  
CONECT   84   83   85  112                                                  
CONECT   85   84   86   87                                                  
CONECT   86   85   81                                                       
CONECT   87   85   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94   98                                                  
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97  100                                                  
CONECT   97   96   98   99                                                  
CONECT   98   97   93                                                       
CONECT   99   97                                                            
CONECT  100   96  101                                                       
CONECT  101  100  102  106                                                  
CONECT  102  101  103  111                                                  
CONECT  103  102  104  110                                                  
CONECT  104  103  105  109                                                  
CONECT  105  104  106  107                                                  
CONECT  106  105  101                                                       
CONECT  107  105  108                                                       
CONECT  108  107                                                            
CONECT  109  104                                                            
CONECT  110  103                                                            
CONECT  111  102                                                            
CONECT  112   84                                                            
CONECT  113   83                                                            
CONECT  114   82                                                            
CONECT  115   64                                                            
CONECT  116   63                                                            
CONECT  117   62                                                            
CONECT  118    1                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  256    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₅H₈₁O₄₃

Average Mass

1670.4290 Da

Monoisotopic Mass

1669.41461 Da

IUPAC Name

3-{[(2S,3S,4R,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-{[(2S,3S,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)OC[C@H]3O[C@@H](OC4=CC=C(\C=C\C(=O)OC[C@H]5O[C@@H](OC6=C(O)C=CC(=C6)C6=[O+]C7=CC(O[C@@H]8O[C@H](COC(=O)\C=C\C9=CC(O)=C(O)C=C9)[C@@H](O)[C@H](O)[C@@H]8O)=CC(O)=C7C=C6O[C@@H]6O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)C=C4O)[C@H](O)[C@@H](O)[C@@H]3O)C=C2O)[C@@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C75H80O43/c76-23-45-55(89)60(94)66(100)72(114-45)110-40-10-2-29(16-38(40)81)5-13-52(86)105-25-47-57(91)62(96)67(101)73(116-47)111-41-11-3-30(17-39(41)82)6-14-53(87)106-26-48-58(92)63(97)68(102)74(117-48)112-43-18-31(7-9-35(43)78)70-44(113-75-69(103)64(98)59(93)49(118-75)27-107-54(88)22-50(83)84)21-33-36(79)19-32(20-42(33)109-70)108-71-65(99)61(95)56(90)46(115-71)24-104-51(85)12-4-28-1-8-34(77)37(80)15-28/h1-21,45-49,55-69,71-76,89-103H,22-27H2,(H6-,77,78,79,80,81,82,83,84,85)/p+1/b13-5+,14-6+/t45-,46-,47-,48-,49-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64-,65+,66+,67-,68-,69+,71-,72-,73-,74-,75-/m1/s1

InChI Key

FJMKZFRWAZTBGW-XROATSQBSA-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
Bletilla striata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin 7-o-6-p-coumaroyl glycosides. These are anthocyanidin 7-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin 7-O-6-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3p-o-6-p-coumaroyl-glycoside
Anthocyanidin 7-o-6-p-coumaroyl-glycoside
Anthocyanidin 3p-o-6-p-coumaroyl-glycoside
Anthocyanin
Anthocyanidin-7-o-glycoside
Anthocyanidin-3p-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-7-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Pentacarboxylic acid or derivatives
Anthocyanidin
Phenolic glycoside
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Phenoxy compound
Styrene
Phenol ether
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
1,3-dicarbonyl compound
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	2.11	ALOGPS
logP	-0.59	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	39	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	693 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	390.92 m³·mol⁻¹	ChemAxon
Polarizability	156.93 Å³	ChemAxon
Number of Rings	11	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

Not Available

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

163192092

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside] (NP0057860)

MOL for NP0057860 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside])

3D MOL for NP0057860 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside])

3D SDF for NP0057860 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside])

3D-SDF for NP0057860 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside])

PDB for NP0057860 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside])

3D PDB for NP0057860 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside])

SMILES for NP0057860 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside])

INCHI for NP0057860 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside])

Structure for NP0057860 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside])

3D Structure for NP0057860 (Cyanidin 3-O-[6-O-(malonyl)-beta-D-glucopyranoside]-7-O-[6-O-(trans-caffeyl)-beta-D-glucopyranoside]-3'-O-[6-O-(trans-4-O-(6-O-(trans-4-O-(beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranosyl)-caffeyl)-beta-D-glucopyranoside])