NP-MRD: Showing NP-Card for (Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate (NP0045753)

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Record Information

Version

2.0

Created at

2022-03-17 19:36:51 UTC

Updated at

2022-03-17 19:36:51 UTC

NP-MRD ID

NP0045753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221002D          

 92101  0  0  0  0            999 V2000
    0.2303    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    0.4228    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4640   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3787    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3787    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0971    1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2308   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -3.2759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9453   -3.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6598   -2.4509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9453   -2.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3743   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9126   -4.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -4.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -4.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6270   -5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -3.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -4.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -5.7509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7704   -6.1634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0559   -5.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.7704   -6.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6283   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0573   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7717   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4862   -3.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4862   -4.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2007   -4.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0573   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3428   -0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3428    0.0241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0573    0.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7718    0.0241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7718   -0.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0573   -1.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4862   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0573    1.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283    1.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7237   -0.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5487   -0.4989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9612   -1.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5487   -1.9279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7237   -1.9279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3112   -1.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3112   -2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  1  0  0  0  0
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 27  9  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 72 78  1  6  0  0  0
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 79 80  1  0  0  0  0
 86 76  1  1  0  0  0
 81 82  1  0  0  0  0
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 83 89  1  6  0  0  0
 82 90  1  6  0  0  0
 90 91  1  0  0  0  0
 48 92  2  0  0  0  0
M  CHG  1   3   1
M  END


  Mrv0541 02241221002D          

 92101  0  0  0  0            999 V2000
    0.2303    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    0.4228    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
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   -0.4640   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2308   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0573   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7718    0.0241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7718   -0.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0573   -1.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4862   -1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4862    0.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6283    0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283    1.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7237   -0.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5487   -0.4989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9612   -1.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5487   -1.9279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -11.3112   -1.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3112   -2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9139   -5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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 82 90  1  6  0  0  0
 90 91  1  0  0  0  0
 48 92  2  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
NP0045753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4OC(=O)CC(=O)OC[C@@H]4O[C@@H](OC5=C([O+]=C6C=C(O)C=C(O)C6=C5)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@@H]4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44-,45+,46+,50+,51+,52+,54+,55-,56+,57-/m0/s1

> <INCHI_KEY>
YNAGDGFNQJEKFF-HDRGTTCUSA-O

> <FORMULA>
C57H59O35

> <MOLECULAR_WEIGHT>
1304.0574

> <EXACT_MASS>
1303.283688658

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
123.19335223650879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-3.8311999999999964

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.380094981824233

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.69180515958886

> <JCHEM_PKA_STRONGEST_BASIC>
-5.249391472205397

> <JCHEM_POLAR_SURFACE_AREA>
567.3200000000003

> <JCHEM_REFRACTIVITY>
299.98059999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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  C   UNK     0       0.430   0.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.765   0.789   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.866   0.789   0.000  0.00  0.00           O+1
HETATM    4  C   UNK     0       0.430  -1.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.112   0.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.765   2.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.194   0.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.866  -2.265   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.765  -2.265   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.440   0.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.112   3.112   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.194  -1.489   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.555   0.789   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.440   2.342   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.762   0.006   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.555  -2.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.889   0.051   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.781   3.112   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.889  -1.489   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.555  -3.812   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.224   0.789   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.431  -4.575   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.431  -6.115   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.765  -6.885   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.098  -6.115   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.098  -4.575   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.765  -3.805   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.432  -3.805   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.432  -6.885   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.765  -8.425   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.903  -6.885   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.903  -8.425   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.236  -9.195   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.570  -8.425   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.904  -9.195   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.237  -8.425   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.236 -10.735   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.904 -10.735   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -8.905  -6.885   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.238  -9.195   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.238 -10.735   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.905 -11.505   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.571 -10.735   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.571  -9.195   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.905  -8.425   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.237 -11.505   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -8.905 -13.045   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -11.572 -11.505   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.572 -13.045   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -11.572  -6.885   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.238  -6.115   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.238  -4.575   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -11.572  -3.805   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.906  -4.575   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.906  -6.115   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -14.239  -6.885   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -14.239  -3.805   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -15.573  -4.575   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -15.573  -6.115   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -14.239  -2.265   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -11.572  -2.265   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -16.907  -6.885   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -18.241  -9.195   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -16.907  -8.425   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -18.241  -6.115   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -19.574  -6.885   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -19.574  -8.425   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -20.908  -9.195   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -16.907  -3.805   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -15.573  -1.495   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -15.573   0.045   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -16.907   0.815   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -18.241   0.045   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -18.241  -1.495   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -16.907  -2.265   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -19.574  -2.265   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -19.574   0.815   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -16.907   2.355   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -14.239   0.815   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -14.239   2.355   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -21.884  -0.931   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -23.424  -0.931   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -24.194  -2.265   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -23.424  -3.599   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -21.884  -3.599   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -21.114  -2.265   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0     -21.114  -4.932   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -24.194  -4.932   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0     -25.734  -2.265   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0     -24.194   0.402   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0     -25.734   0.402   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -12.906 -10.735   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   12                                                       
CONECT    9    4   27                                                       
CONECT   10    5   14   15                                                  
CONECT   11    6   14                                                       
CONECT   12    7   16    8                                                  
CONECT   13    7   17                                                       
CONECT   14   10   18   11                                                  
CONECT   15   10                                                            
CONECT   16   12   19   20                                                  
CONECT   17   13   21   19                                                  
CONECT   18   14                                                            
CONECT   19   16   17                                                       
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27    9   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   44                                                       
CONECT   37   33                                                            
CONECT   38   35                                                            
CONECT   39   45   51                                                       
CONECT   40   41   45                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   36   43   45                                                  
CONECT   45   39   44   40                                                  
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   41   49   92                                                  
CONECT   49   48                                                            
CONECT   50   51   55                                                       
CONECT   51   39   50   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   61                                                  
CONECT   54   53   55   57                                                  
CONECT   55   50   56   54                                                  
CONECT   56   55   59                                                       
CONECT   57   54   58   60                                                  
CONECT   58   57   59   69                                                  
CONECT   59   58   56   62                                                  
CONECT   60   57                                                            
CONECT   61   53                                                            
CONECT   62   59   64   65                                                  
CONECT   63   64   67                                                       
CONECT   64   62   63                                                       
CONECT   65   62   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   63   68                                                  
CONECT   68   67                                                            
CONECT   69   58   75                                                       
CONECT   70   71   75                                                       
CONECT   71   70   72   79                                                  
CONECT   72   71   73   78                                                  
CONECT   73   72   74   77                                                  
CONECT   74   73   75   76                                                  
CONECT   75   69   74   70                                                  
CONECT   76   74   86                                                       
CONECT   77   73                                                            
CONECT   78   72                                                            
CONECT   79   71   80                                                       
CONECT   80   79                                                            
CONECT   81   82   86                                                       
CONECT   82   81   83   90                                                  
CONECT   83   82   84   89                                                  
CONECT   84   83   85   88                                                  
CONECT   85   84   86   87                                                  
CONECT   86   76   85   81                                                  
CONECT   87   85                                                            
CONECT   88   84                                                            
CONECT   89   83                                                            
CONECT   90   82   91                                                       
CONECT   91   90                                                            
CONECT   92   48                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  202    0
END

View in JSmol

Synonyms

Value	Source
(Cyanidin 3-O-b-glucoside)(kaempferol 3-O-(2-O-b-glucosyl-b-glucoside)-7-O-b-glucosiduronate) malonate	Generator
(Cyanidin 3-O-b-glucoside)(kaempferol 3-O-(2-O-b-glucosyl-b-glucoside)-7-O-b-glucosiduronic acid) malonic acid	Generator
(Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronate) malonate	Generator
(Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonic acid	Generator
(Cyanidin 3-O-β-glucoside)(kaempferol 3-O-(2-O-β-glucosyl-β-glucoside)-7-O-β-glucosiduronate) malonate	Generator
(Cyanidin 3-O-β-glucoside)(kaempferol 3-O-(2-O-β-glucosyl-β-glucoside)-7-O-β-glucosiduronic acid) malonic acid	Generator

Chemical Formula

C₅₇H₅₉O₃₅

Average Mass

1304.0574 Da

Monoisotopic Mass

1303.28369 Da

IUPAC Name

3-{[(2S,3R,4S,5S,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5S,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

CAS Registry Number

289656-01-5

SMILES

OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4OC(=O)CC(=O)OC[C@@H]4O[C@@H](OC5=C([O+]=C6C=C(O)C=C(O)C6=C5)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@@H]4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44-,45+,46+,50+,51+,52+,54+,55-,56+,57-/m0/s1

InChI Key

YNAGDGFNQJEKFF-HDRGTTCUSA-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
Allium schoenoprasum	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

Flavonoid-7-o-glucuronide
Anthocyanidin-3-o-glycoside
Anthocyanin
Flavonoid-7-o-glycoside
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Anthocyanidin
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Tricarboxylic acid or derivatives
Catechol
Pyranone
Beta-hydroxy acid
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
1,3-dicarbonyl compound
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary alcohol
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	1.03	ALOGPS
logP	-3.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	32	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	567.32 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	299.98 m³·mol⁻¹	ChemAxon
Polarizability	123.19 Å³	ChemAxon
Number of Rings	10	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

FDB001736

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate (NP0045753)

MOL for NP0045753 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

3D MOL for NP0045753 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

3D SDF for NP0045753 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

3D-SDF for NP0045753 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

PDB for NP0045753 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

3D PDB for NP0045753 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

SMILES for NP0045753 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

INCHI for NP0045753 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

Structure for NP0045753 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)

3D Structure for NP0045753 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)