NP-MRD: Showing NP-Card for cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+ (NP0031354)

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Record Information

Version

2.0

Created at

2021-06-19 22:27:30 UTC

Updated at

2021-06-29 23:59:52 UTC

NP-MRD ID

NP0031354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+

Provided By

JEOL Database JEOL Logo

Description

3',4',5-Trihydroxy-7-(beta-D-glucopyranosyloxy)-3-[2-O-(beta-D-xylopyranosyl)-6-O-(2-carboxyacetyl)-beta-D-glucopyranosyloxy]anthocyanidin belongs to the class of organic compounds known as anthocyanidin-7-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C7-position. cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+ is found in Meconopsis betonicifolia, Meconopsis grandis, Meconopsis horridula and Ranunculus asiaticus. cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+ was first documented in 2001 (Tanaka, M., et al.). Based on a literature review very few articles have been published on 3',4',5-Trihydroxy-7-(beta-D-glucopyranosyloxy)-3-[2-O-(beta-D-xylopyranosyl)-6-O-(2-carboxyacetyl)-beta-D-glucopyranosyloxy]anthocyanidin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100273D          

 99104  0  0  0  0            999 V2000
    1.0889   -3.2186   -2.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -2.7164   -3.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -3.2750   -4.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777   -1.4865   -2.9786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4763   -0.8052   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -1.0040   -0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    0.1161   -1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    0.7494   -0.1294 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6737    2.0685   -0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2742    1.7559   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    2.9003   -0.1752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9948    2.5365   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.1811   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    0.5471    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -0.8510    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -1.5685    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.8812    3.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -2.9541    2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -3.6509    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.0008    1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -5.6292    0.0728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9805   -5.9824   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -6.6206   -2.0683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4748   -6.8829   -3.1081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9343   -7.5152   -4.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -7.9273   -1.6596 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0581   -8.5137   -2.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -7.6468   -0.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8694   -8.8778   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -6.8844    0.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7005   -6.5351    1.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -2.9680   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -1.5861   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.9528   -1.3245 O   0  3  0  0  0  3  0  0  0  0  0  0
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   -1.0879    0.9179   -2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    2.2387   -3.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    2.6403   -4.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.7188   -5.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    2.0455   -6.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.4090   -5.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -0.5038   -5.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    0.0033   -3.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    3.7895    1.0671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1293    4.9892    0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9872    5.3417    2.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    5.9421    3.3988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3527    7.4568    3.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8691    8.0474    4.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    7.7579    3.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6321    9.1700    3.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    7.0567    2.1238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2029    7.2453    2.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    4.1430    1.1752 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4193    4.8157    2.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    2.8798    1.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3661    3.2559    1.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -4.0492   -4.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322   -1.7852   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -0.7649   -3.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.0574    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    0.9312    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    2.6299   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    3.4815   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    1.1402    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -1.5032    4.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -3.5095    3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -4.9427   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -5.9433   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -5.9384   -3.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -7.5216   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -7.6266   -4.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -8.6702   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -8.4646   -3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -7.0840   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -9.3883   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -7.5256    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -7.3742    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -3.4702   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472    2.9835   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    3.6660   -4.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    2.9759   -6.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -0.0184   -6.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -1.0395   -3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    3.2449    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    5.0754    3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    5.7147    3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    5.4775    4.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    7.9224    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405    7.9664    4.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    7.4554    4.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    9.5784    3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    7.5150    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    8.2133    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.8324    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    5.7564    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.2775    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    3.8944    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
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 15 14  2  0  0  0  0
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 49 50  1  0  0  0  0
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  2  3  1  0  0  0  0
 11 44  1  0  0  0  0
 39 40  1  0  0  0  0
 21 30  1  0  0  0  0
  5  6  2  0  0  0  0
 30 28  1  0  0  0  0
  2  1  2  0  0  0  0
 28 26  1  0  0  0  0
 41 42  1  0  0  0  0
 51 52  1  0  0  0  0
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  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
 21 20  1  0  0  0  0
 23 24  1  0  0  0  0
 46 87  1  1  0  0  0
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  4 61  1  0  0  0  0
  3 59  1  0  0  0  0
 40 83  1  0  0  0  0
 42 84  1  0  0  0  0
M  CHG  1  34   1
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    1.0889   -3.2186   -2.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -2.7164   -3.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -3.2750   -4.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777   -1.4865   -2.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -0.8052   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -1.0040   -0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    0.1161   -1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    0.7494   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    2.0685   -0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2742    1.7559   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    2.9003   -0.1752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9948    2.5365   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2241   -0.8510    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3478    2.2387   -3.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 81  1  0
 25 73  1  0
  4 60  1  0
  4 61  1  0
  3 59  1  0
 40 83  1  0
 42 84  1  0
M  CHG  1  34   1
M  END


  Mrv1652306202100273D          

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  5  6  2  0  0  0  0
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 40 83  1  0  0  0  0
 42 84  1  0  0  0  0
M  CHG  1  34   1
M  END
> <DATABASE_ID>
NP0031354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([O+]=C3C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C(O[H])C3=C2[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O23/c36-8-20-25(45)27(47)30(50)34(56-20)53-12-4-15(38)13-6-19(31(54-18(13)5-12)11-1-2-14(37)16(39)3-11)55-35-32(58-33-29(49)24(44)17(40)9-52-33)28(48)26(46)21(57-35)10-51-23(43)7-22(41)42/h1-6,17,20-21,24-30,32-36,40,44-50H,7-10H2,(H3-,37,38,39,41,42)/p+1/t17-,20-,21-,24+,25-,26-,27+,28+,29-,30-,32-,33+,34-,35-/m1/s1

> <INCHI_KEY>
LIHFAKVUZYFNPM-HYTDUMOMSA-O

> <FORMULA>
C35H41O23

> <MOLECULAR_WEIGHT>
829.689

> <EXACT_MASS>
829.203314

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
78.58822493947847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-3.4320000000000013

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.519126006390758

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2924430324539267

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789466153240777

> <JCHEM_POLAR_SURFACE_AREA>
374.8800000000001

> <JCHEM_REFRACTIVITY>
190.34830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
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 40 83  1  0
 42 84  1  0
M  CHG  1  34   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       1.089  -3.219  -2.589  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.974  -2.716  -3.262  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.341  -3.275  -4.435  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.778  -1.486  -2.979  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.476  -0.805  -1.674  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.509  -1.004  -0.951  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.452   0.116  -1.428  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.466   0.749  -0.129  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.674   2.068  -0.136  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.274   1.756  -0.188  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.417   2.900  -0.175  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.995   2.537  -0.211  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.208   1.181  -0.213  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.287   0.547   1.025  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.224  -0.851   1.096  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.061  -1.569   2.292  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.028  -0.881   3.474  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.902  -2.954   2.285  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.895  -3.651   1.075  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.715  -5.001   1.174  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.030  -5.629   0.073  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.981  -5.982  -0.940  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.376  -6.621  -2.068  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.475  -6.883  -3.108  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.934  -7.515  -4.265  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.327  -7.927  -1.660  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.058  -8.514  -2.743  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.326  -7.647  -0.536  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.869  -8.878  -0.036  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.678  -6.884   0.616  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.700  -6.535   1.564  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.113  -2.968  -0.115  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.265  -1.586  -0.100  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.600  -0.953  -1.325  0.00  0.00           O+1
HETATM   35  C   UNK     0      -1.267   0.434  -1.400  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.088   0.918  -2.779  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.348   2.239  -3.203  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.127   2.640  -4.529  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.646   1.719  -5.447  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.399   2.046  -6.749  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.406   0.409  -5.056  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.071  -0.504  -5.950  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.638   0.003  -3.749  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.641   3.789   1.067  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.129   4.989   0.910  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.578   5.557   2.146  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.987   5.342   2.237  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.559   5.942   3.399  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.353   7.457   3.405  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.869   8.047   4.598  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.856   7.758   3.325  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.632   9.170   3.206  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.228   7.057   2.124  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.203   7.245   2.162  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.128   4.143   1.175  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.419   4.816   2.409  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.990   2.880   1.126  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.366   3.256   1.149  0.00  0.00           O+0
HETATM   59  H   UNK     0       1.756  -4.049  -4.575  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.832  -1.785  -2.967  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.599  -0.765  -3.782  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.082   0.057   0.630  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.522   0.931   0.096  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.938   2.630  -1.042  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.594   3.482  -1.089  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.254   1.140   1.938  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.912  -1.503   4.217  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.757  -3.510   3.210  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.726  -4.943  -0.335  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.358  -5.943  -2.524  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.943  -5.938  -3.406  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.260  -7.522  -2.689  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.673  -7.627  -4.894  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.404  -8.670  -1.317  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.478  -8.465  -3.535  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.185  -7.084  -0.923  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.124  -9.388  -0.832  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.037  -7.526   1.147  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.174  -7.374   1.742  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.182  -3.470  -1.072  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.747   2.983  -2.515  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.338   3.666  -4.820  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.645   2.976  -6.897  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.133  -0.018  -6.799  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.466  -1.040  -3.487  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.305   3.245   1.959  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.089   5.075   3.002  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.630   5.715   3.406  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.141   5.478   4.301  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.862   7.922   2.553  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.841   7.966   4.575  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.350   7.455   4.251  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.162   9.578   3.921  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.575   7.515   1.190  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.313   8.213   2.288  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.425   4.832   0.374  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.146   5.756   2.291  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.801   2.277   2.024  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.455   3.894   1.887  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    4    3    1                                                  
CONECT    3    2   59                                                       
CONECT    4    5    2   60   61                                             
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7    9   62   63                                             
CONECT    9   57   10    8   64                                             
CONECT   10    9   11                                                       
CONECT   11   10   44   12   65                                             
CONECT   12   13   11                                                       
CONECT   13   14   35   12                                                  
CONECT   14   15   13   66                                                  
CONECT   15   14   33   16                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   67                                                       
CONECT   18   19   16   68                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   22   30   20   69                                             
CONECT   22   23   21                                                       
CONECT   23   26   22   24   70                                             
CONECT   24   25   23   71   72                                             
CONECT   25   24   73                                                       
CONECT   26   23   27   28   74                                             
CONECT   27   26   75                                                       
CONECT   28   29   30   26   76                                             
CONECT   29   28   77                                                       
CONECT   30   31   21   28   78                                             
CONECT   31   30   79                                                       
CONECT   32   33   19   80                                                  
CONECT   33   34   15   32                                                  
CONECT   34   35   33                                                       
CONECT   35   13   34   36                                                  
CONECT   36   35   43   37                                                  
CONECT   37   38   36   81                                                  
CONECT   38   39   37   82                                                  
CONECT   39   41   38   40                                                  
CONECT   40   39   83                                                       
CONECT   41   43   39   42                                                  
CONECT   42   41   84                                                       
CONECT   43   36   41   85                                                  
CONECT   44   55   45   11   86                                             
CONECT   45   44   46                                                       
CONECT   46   47   53   45   87                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   88   89                                             
CONECT   49   48   51   50   90                                             
CONECT   50   49   91                                                       
CONECT   51   49   53   52   92                                             
CONECT   52   51   93                                                       
CONECT   53   51   46   54   94                                             
CONECT   54   53   95                                                       
CONECT   55   44   57   56   96                                             
CONECT   56   55   97                                                       
CONECT   57   55    9   58   98                                             
CONECT   58   57   99                                                       
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   11                                                            
CONECT   66   14                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   40                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   46                                                            
CONECT   88   48                                                            
CONECT   89   48                                                            
CONECT   90   49                                                            
CONECT   91   50                                                            
CONECT   92   51                                                            
CONECT   93   52                                                            
CONECT   94   53                                                            
CONECT   95   54                                                            
CONECT   96   55                                                            
CONECT   97   56                                                            
CONECT   98   57                                                            
CONECT   99   58                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
    1.0889   -3.2186   -2.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -2.7164   -3.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -3.2750   -4.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777   -1.4865   -2.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -0.8052   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -1.0040   -0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    0.1161   -1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    0.7494   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    2.0685   -0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2742    1.7559   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    2.9003   -0.1752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9948    2.5365   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.1811   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    0.5471    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -0.8510    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -1.5685    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.8812    3.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -2.9541    2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948   -3.6509    1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.0008    1.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -5.6292    0.0728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9805   -5.9824   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -6.6206   -2.0683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4748   -6.8829   -3.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -7.5152   -4.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -7.9273   -1.6596 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0581   -8.5137   -2.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256   -7.6468   -0.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8694   -8.8778   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -6.8844    0.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7005   -6.5351    1.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -2.9680   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -1.5861   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.9528   -1.3245 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.2672    0.4339   -1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    0.9179   -2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    2.2387   -3.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    2.6403   -4.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.7188   -5.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    2.0455   -6.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.4090   -5.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -0.5038   -5.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    0.0033   -3.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    3.7895    1.0671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1293    4.9892    0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    5.5572    2.1458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9872    5.3417    2.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    5.9421    3.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    7.4568    3.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8691    8.0474    4.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    7.7579    3.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6321    9.1700    3.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    7.0567    2.1238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2029    7.2453    2.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    4.1430    1.1752 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4193    4.8157    2.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    2.8798    1.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3661    3.2559    1.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -4.0492   -4.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322   -1.7852   -2.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -0.7649   -3.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.0574    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    0.9312    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    2.6299   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    3.4815   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    1.1402    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -1.5032    4.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -3.5095    3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -4.9427   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -5.9433   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -5.9384   -3.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -7.5216   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -7.6266   -4.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -8.6702   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -8.4646   -3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -7.0840   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -9.3883   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -7.5256    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -7.3742    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -3.4702   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472    2.9835   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    3.6660   -4.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    2.9759   -6.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -0.0184   -6.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -1.0395   -3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    3.2449    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    5.0754    3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303    5.7147    3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    5.4775    4.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    7.9224    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405    7.9664    4.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    7.4554    4.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    9.5784    3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    7.5150    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    8.2133    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.8324    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    5.7564    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.2775    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    3.8944    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 23  1  0
 23 22  1  0
 22 21  1  0
 26 27  1  0
 28 29  1  0
 30 31  1  0
 44 55  1  0
 55 57  1  0
 18 19  1  0
 19 20  1  0
 57  9  1  0
 15 14  2  0
  9 10  1  0
 14 13  1  0
 10 11  1  0
 13 35  2  0
 35 34  1  0
 34 33  2  0
 15 33  1  0
 57 58  1  0
 55 56  1  0
 44 45  1  0
 15 16  1  0
 33 32  1  0
 32 19  2  0
 18 16  2  0
 16 17  1  0
  8  7  1  0
 35 36  1  0
 13 12  1  0
 36 43  2  0
 46 47  1  0
 43 41  1  0
 47 48  1  0
 41 39  2  0
 48 49  1  0
 39 38  1  0
 49 51  1  0
 38 37  2  0
 37 36  1  0
 51 53  1  0
 24 25  1  0
 53 46  1  0
  7  5  1  0
  5  4  1  0
 49 50  1  0
  4  2  1  0
  2  3  1  0
 11 44  1  0
 39 40  1  0
 21 30  1  0
  5  6  2  0
 30 28  1  0
  2  1  2  0
 28 26  1  0
 41 42  1  0
 51 52  1  0
 53 54  1  0
 46 45  1  0
  9  8  1  0
 11 12  1  0
 21 20  1  0
 23 24  1  0
 46 87  1  1
 49 90  1  6
 50 91  1  0
 54 95  1  0
 53 94  1  6
 48 88  1  0
 48 89  1  0
 52 93  1  0
 51 92  1  1
 11 65  1  6
 57 98  1  1
 58 99  1  0
 55 96  1  6
 56 97  1  0
 44 86  1  1
  8 62  1  0
  8 63  1  0
  9 64  1  6
 21 69  1  6
 26 74  1  1
 27 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  1
 31 79  1  0
 24 71  1  0
 24 72  1  0
 23 70  1  6
 18 68  1  0
 14 66  1  0
 32 80  1  0
 17 67  1  0
 43 85  1  0
 38 82  1  0
 37 81  1  0
 25 73  1  0
  4 60  1  0
  4 61  1  0
  3 59  1  0
 40 83  1  0
 42 84  1  0
M  CHG  1  34   1
M  END

View in JSmol

Synonyms

Value	Source
3',4',5-Trihydroxy-7-(b-D-glucopyranosyloxy)-3-[2-O-(b-D-xylopyranosyl)-6-O-(2-carboxyacetyl)-b-D-glucopyranosyloxy]anthocyanidin	Generator
3',4',5-Trihydroxy-7-(β-D-glucopyranosyloxy)-3-[2-O-(β-D-xylopyranosyl)-6-O-(2-carboxyacetyl)-β-D-glucopyranosyloxy]anthocyanidin	Generator

Chemical Formula

C₃₅H₄₁O₂₃

Average Mass

829.6890 Da

Monoisotopic Mass

829.20331 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([O+]=C3C([H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C(O[H])C3=C2[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C35H40O23/c36-8-20-25(45)27(47)30(50)34(56-20)53-12-4-15(38)13-6-19(31(54-18(13)5-12)11-1-2-14(37)16(39)3-11)55-35-32(58-33-29(49)24(44)17(40)9-52-33)28(48)26(46)21(57-35)10-51-23(43)7-22(41)42/h1-6,17,20-21,24-30,32-36,40,44-50H,7-10H2,(H3-,37,38,39,41,42)/p+1/t17-,20-,21-,24+,25-,26-,27+,28+,29-,30-,32-,33+,34-,35-/m1/s1

InChI Key

LIHFAKVUZYFNPM-HYTDUMOMSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD + 8% CF₃CO₂D, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Meconopsis betonicifolia	Plant	KNApSAcK
Meconopsis grandis	JEOL database	Tanaka, M., et al, Phytochemistry 56, 373 (2001)
Meconopsis horridula	Plant	KNApSAcK
Ranunculus asiaticus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-7-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-7-O-Glycosides

Alternative Parents

Substituents

Anthocyanidin-7-o-glycoside
Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
1,3-dicarbonyl compound
Benzenoid
Oxane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
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	-0.33	ALOGPS
logP	-3.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	374.88 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	190.35 m³·mol⁻¹	ChemAxon
Polarizability	78.59 Å³	ChemAxon
Number of Rings	6	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

101093464

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka, M., et al. (2001). Tanaka, M., et al, Phytochemistry 56, 373 (2001) . Phytochem..

Showing NP-Card for cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+ (NP0031354)

MOL for NP0031354 (cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+)

3D MOL for NP0031354 (cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+)

3D SDF for NP0031354 (cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+)

3D-SDF for NP0031354 (cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+)

PDB for NP0031354 (cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+)

3D PDB for NP0031354 (cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+)

SMILES for NP0031354 (cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+)

INCHI for NP0031354 (cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+)

Structure for NP0031354 (cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+)

3D Structure for NP0031354 (cyanidin 3-O-[(6-O-malonyl-2-O-beta-D-xy1opyranosyl)-beta-D-glucopyranosi+)