Np mrd loader

Showing NP-Card for Cyanidin 3-triglucoside (NP0046797)

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Record Information
Version2.0
Created at2022-03-17 20:29:42 UTC
Updated at2022-03-17 20:29:42 UTC
NP-MRD IDNP0046797
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanidin 3-triglucoside
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046797 (Cyanidin 3-triglucoside)


  Mrv0541 02241220412D          

 54 59  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -2.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -3.4894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7133   -3.9025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9986   -3.4906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9979   -2.6656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7121   -2.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -2.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -3.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -3.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   -4.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -5.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -6.7883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1449   -7.2014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4302   -6.7895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4295   -5.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1436   -5.5514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7147   -5.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -7.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -8.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -7.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745   -8.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900   -9.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2906  -10.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5765  -10.5003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8617  -10.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8611   -9.2634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5752   -8.8503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1462   -8.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476  -10.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772  -11.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054  -10.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0061  -11.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  7 10  2  0  0  0  0
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  9 10  1  0  0  0  0
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 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 43  1  1  0  0  0
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 47 48  1  0  0  0  0
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 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  CHG  1   7   1
M  END
Download

3D MOL for NP0046797 (Cyanidin 3-triglucoside)

Download
3D SDF for NP0046797 (Cyanidin 3-triglucoside)

  Mrv0541 02241220412D          

 54 59  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -2.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -3.4894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2844   -3.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -3.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   -4.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -5.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -6.7883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1449   -7.2014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4302   -6.7895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4295   -5.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1436   -5.5514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7147   -5.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -7.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -8.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739   -7.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745   -8.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900   -9.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2906  -10.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5765  -10.5003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8617  -10.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8611   -9.2634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5752   -8.8503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1462   -8.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5772  -11.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054  -10.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0061  -11.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
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 12 19  1  0  0  0  0
 21 22  1  0  0  0  0
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 31 32  1  0  0  0  0
 38 32  1  1  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 43  1  1  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
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 46 47  1  0  0  0  0
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 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0046797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O)[O+]=C4C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)48-8-19-22(40)25(43)28(46)32(53-19)49-9-20-23(41)26(44)29(47)33(54-20)51-17-6-12-14(37)4-11(35)5-16(12)50-30(17)10-1-2-13(36)15(38)3-10/h1-6,18-29,31-34,39-47H,7-9H2,(H3-,35,36,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1

> <INCHI_KEY>
DGZPGMKPAASQNQ-PQFOCHFESA-O

> <FORMULA>
C33H41O21

> <MOLECULAR_WEIGHT>
773.666

> <EXACT_MASS>
773.214033374

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.20810158247515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-3.8464000000000027

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457952461628213

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388328815414016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678957597563932

> <JCHEM_POLAR_SURFACE_AREA>
351.74000000000007

> <JCHEM_REFRACTIVITY>
181.08410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046797 (Cyanidin 3-triglucoside)
Download
PDB for NP0046797 (Cyanidin 3-triglucoside)
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     -10.396   0.415   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.730  -0.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.730  -1.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.396  -2.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.062  -1.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.062  -0.355   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.729   0.415   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0      -7.729  -2.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.395  -1.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.395  -0.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.061   0.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.728   2.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.061   1.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.728  -0.355   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.394   0.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.394   1.955   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.060   2.725   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.063   0.415   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.728   4.265   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.396  -4.205   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.397  -4.974   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.398  -6.514   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.065  -7.285   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.731  -6.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.729  -4.976   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.063  -4.205   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.061  -2.665   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.395  -4.207   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.398  -7.287   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.066  -8.825   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.732  -7.283   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.734  -8.823   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.069 -11.132   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.070 -12.671   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.737 -13.443   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.403 -12.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.402 -11.134   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.735 -10.363   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.067 -10.365   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.070 -13.445   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.738 -14.983   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.405 -13.441   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.406 -14.981   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -11.741 -17.290   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -11.742 -18.829   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.409 -19.601   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.075 -18.832   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.074 -17.292   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.407 -16.521   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.740 -16.523   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.742 -19.603   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.411 -21.141   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -13.077 -19.599   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -13.078 -21.139   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   27                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16                                                            
CONECT   18    2                                                            
CONECT   19   12                                                            
CONECT   20    4                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27    9   26                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22   32                                                       
CONECT   32   31   38                                                       
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   32   33   37                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34   43                                                       
CONECT   43   42   49                                                       
CONECT   44   45   49                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   43   44   48                                                  
CONECT   50   48                                                            
CONECT   51   47                                                            
CONECT   52   46                                                            
CONECT   53   45   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

Download
3D PDB for NP0046797 (Cyanidin 3-triglucoside)
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SMILES for NP0046797 (Cyanidin 3-triglucoside)
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O)[O+]=C4C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
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INCHI for NP0046797 (Cyanidin 3-triglucoside)
InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)48-8-19-22(40)25(43)28(46)32(53-19)49-9-20-23(41)26(44)29(47)33(54-20)51-17-6-12-14(37)4-11(35)5-16(12)50-30(17)10-1-2-13(36)15(38)3-10/h1-6,18-29,31-34,39-47H,7-9H2,(H3-,35,36,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC33H41O21
Average Mass773.6660 Da
Monoisotopic Mass773.21403 Da
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
Traditional Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O)[O+]=C4C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)48-8-19-22(40)25(43)28(46)32(53-19)49-9-20-23(41)26(44)29(47)33(54-20)51-17-6-12-14(37)4-11(35)5-16(12)50-30(17)10-1-2-13(36)15(38)3-10/h1-6,18-29,31-34,39-47H,7-9H2,(H3-,35,36,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1
InChI KeyDGZPGMKPAASQNQ-PQFOCHFESA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Linum usitatissimumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentAnthocyanidin-3-O-glycosides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • Anthocyanidin-3-o-glycoside
    • 

  • Flavonoid-3-o-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Anthocyanidin
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Catechol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organic cation
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.51ALOGPS
logP-3.8ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)6.39ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area351.74 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity181.08 m³·mol⁻¹ChemAxon
Polarizability72.21 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005942  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101866420  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available