NP-MRD: Showing NP-Card for Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside) (NP0045641)

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Record Information

Version

2.0

Created at

2022-03-17 19:33:14 UTC

Updated at

2022-03-17 19:33:14 UTC

NP-MRD ID

NP0045641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside)

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223282D          

 61 67  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -3.6790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -2.4415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -4.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -4.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9348   -5.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2204   -6.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5059   -5.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5059   -4.9165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7914   -6.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -6.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -6.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -4.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5735   -1.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5735   -0.9021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2410   -2.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2216   -5.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0782   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 27 11  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
 25 32  1  1  0  0  0
 38 31  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 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
 52 28  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  1  0  0  0
 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
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 59 43  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 55 60  1  0  0  0  0
 59 61  2  0  0  0  0
M  CHG  1  12   1
M  END


  Mrv0541 02241223282D          

 61 67  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
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   -1.5059   -4.9165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7914   -6.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -6.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -6.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7889   -0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5735   -0.9021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5339   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
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 45 52  1  0  0  0  0
 59 43  1  0  0  0  0
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 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 55 60  1  0  0  0  0
 59 61  2  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_ID>
NP0045641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1OC(CO[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3O[C@H](COC(=O)C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(52)55-12-25-27(45)30(48)33(51)38(60-25)56-13-26-28(46)31(49)35(54-11-24-29(47)32(50)37(53)58-24)39(61-26)59-23-10-18-20(43)8-17(41)9-22(18)57-34(23)15-3-6-19(42)21(44)7-15/h1-10,24-33,35,37-39,45-51,53H,11-13H2,(H4-,40,41,42,43,44,52)/p+1/t24?,25-,26-,27-,28+,29+,30+,31+,32-,33-,35-,37-,38-,39-/m1/s1

> <INCHI_KEY>
WHBJXPQTZNEYPW-QQEQYYRMSA-O

> <FORMULA>
C39H43O22

> <MOLECULAR_WEIGHT>
863.7455

> <EXACT_MASS>
863.22459806

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
82.24384706717436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
-0.6988000000000018

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.423352622891302

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.384959943737747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.944210199924709

> <JCHEM_POLAR_SURFACE_AREA>
357.81

> <JCHEM_REFRACTIVITY>
206.92450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-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  O   UNK     0      -4.145  -3.787   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.145  -2.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.478  -1.477   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.478   0.063   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.812   0.833   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.145   0.833   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.811   0.063   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.811  -1.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.477  -2.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.144  -1.477   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.190  -2.247   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.477   0.833   0.000  0.00  0.00           O+1
HETATM   13  C   UNK     0      -0.144   0.063   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.190   0.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.524   0.063   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.857   0.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.857   2.373   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.191   3.143   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.190   2.373   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.524   3.143   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.524   4.683   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.144  -4.557   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.144  -6.097   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.190  -6.867   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.524  -6.097   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.524  -4.557   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.190  -3.787   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.857  -3.787   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.190  -8.407   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.477  -6.867   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.477  -8.407   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.857  -6.867   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.145  -8.407   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.478  -9.177   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.478 -10.717   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.145 -11.487   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.811 -10.717   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.811  -9.177   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.477 -11.488   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.145 -13.027   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.812 -11.487   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.812  -8.407   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.146  -9.177   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.073  -1.208   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.167  -2.454   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.073  -3.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.537  -3.224   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.537  -1.684   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.783  -0.779   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.783  -4.129   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.597  -5.164   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.627  -2.454   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.147  -8.407   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.480  -9.177   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.480 -10.717   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -12.147 -11.487   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.813 -10.717   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.813  -9.177   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -9.479  -8.407   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -14.814 -11.487   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -9.479  -6.867   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   27                                                       
CONECT   12    7   13                                                       
CONECT   13   10   12   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   17   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   11   26   22                                                  
CONECT   28   26   52                                                       
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30   38                                                       
CONECT   32   25                                                            
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   31   37   33                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34   43                                                       
CONECT   43   42   59                                                       
CONECT   44   45   48                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   44   49                                                  
CONECT   49   48                                                            
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   28   45                                                       
CONECT   53   54   58                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53   59                                                  
CONECT   59   43   58   61                                                  
CONECT   60   55                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₃O₂₂

Average Mass

863.7455 Da

Monoisotopic Mass

863.22460 Da

IUPAC Name

3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1OC(CO[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3O[C@H](COC(=O)C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(52)55-12-25-27(45)30(48)33(51)38(60-25)56-13-26-28(46)31(49)35(54-11-24-29(47)32(50)37(53)58-24)39(61-26)59-23-10-18-20(43)8-17(41)9-22(18)57-34(23)15-3-6-19(42)21(44)7-15/h1-10,24-33,35,37-39,45-51,53H,11-13H2,(H4-,40,41,42,43,44,52)/p+1/t24?,25-,26-,27-,28+,29+,30+,31+,32-,33-,35-,37-,38-,39-/m1/s1

InChI Key

WHBJXPQTZNEYPW-QQEQYYRMSA-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
Daucus carota	FooDB	KNAPSACK
Daucus carota ssp. sativus	FooDB	KNAPSACK

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Anthocyanidin
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzopyran
1-benzopyran
Benzoic acid or derivatives
Benzoyl
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
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	1.55	ALOGPS
logP	-0.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	357.81 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	206.92 m³·mol⁻¹	ChemAxon
Polarizability	82.24 Å³	ChemAxon
Number of Rings	7	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

FDB001575

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-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside) (NP0045641)

MOL for NP0045641 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside))

3D MOL for NP0045641 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside))

3D SDF for NP0045641 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside))

3D-SDF for NP0045641 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside))

PDB for NP0045641 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside))

3D PDB for NP0045641 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside))

SMILES for NP0045641 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside))

INCHI for NP0045641 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside))

Structure for NP0045641 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside))

3D Structure for NP0045641 (Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside))