Np mrd loader

Showing NP-Card for Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside (NP0047029)

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Record Information
Version2.0
Created at2022-03-17 20:33:27 UTC
Updated at2022-03-17 20:33:27 UTC
NP-MRD IDNP0047029
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047029 (Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside)


  Mrv0541 02241220422D          

 52 57  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
   -3.4259   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7114   -3.9025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9969   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9969   -2.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -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
   -1.2824   -3.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -3.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -4.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -7.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -8.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -8.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -7.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -6.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -5.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -5.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -8.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -3.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8354   -2.5206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1710   -2.0316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4994   -2.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0564   -3.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -3.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -2.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -1.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 20  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 27  1  0  0  0  0
 12 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  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  1  0  0  0
 25 52  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 40 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  1  0  0  0
 48 49  1  0  0  0  0
 45 50  1  1  0  0  0
 46 51  1  6  0  0  0
 47 52  1  1  0  0  0
M  CHG  1   7   1
M  END
Download

3D MOL for NP0047029 (Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside)

Download
3D SDF for NP0047029 (Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside)

  Mrv0541 02241220422D          

 52 57  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
   -3.4259   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7114   -3.9025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9969   -3.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9969   -2.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7114   -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
   -1.2824   -3.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -3.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -4.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -7.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -8.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -8.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -7.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -6.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -5.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -5.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -8.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -3.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8354   -2.5206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1710   -2.0316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4994   -2.5123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0564   -3.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -3.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -2.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -1.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 20  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 27  1  0  0  0  0
 12 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  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  1  0  0  0
 25 52  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 40 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  1  0  0  0
 48 49  1  0  0  0  0
 45 50  1  1  0  0  0
 46 51  1  6  0  0  0
 47 52  1  1  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0047029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H34O17/c36-13-25-28(43)31(46)34(50-25)52-33-30(45)29(44)26(14-47-27(42)8-3-15-1-5-17(37)6-2-15)51-35(33)49-24-12-19-21(40)10-18(38)11-23(19)48-32(24)16-4-7-20(39)22(41)9-16/h1-12,25-26,28-31,33-36,43-46H,13-14H2,(H4-,37,38,39,40,41,42)/p+1/t25-,26-,28+,29-,30+,31-,33-,34+,35-/m1/s1

> <INCHI_KEY>
MKFRVEBQJPDQQX-LEHVFQNWSA-O

> <FORMULA>
C35H35O17

> <MOLECULAR_WEIGHT>
727.6422

> <EXACT_MASS>
727.187424694

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
72.10192459555563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.3564999999999996

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.453431643844626

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.387902855848704

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67926738146004

> <JCHEM_POLAR_SURFACE_AREA>
278.65999999999997

> <JCHEM_REFRACTIVITY>
184.25690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047029 (Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside)
Download
PDB for NP0047029 (Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside)
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      -6.395  -4.975   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.395  -6.515   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.061  -7.285   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.728  -6.515   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.728  -4.975   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.061  -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      -2.394  -7.285   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.061  -8.825   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.729  -7.285   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.729  -8.825   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.407 -13.628   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.520 -15.164   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.246 -16.029   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.860 -15.359   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.747 -13.823   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.020 -12.958   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.681 -12.762   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.568 -11.226   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.841 -10.361   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.228 -11.031   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.586 -16.225   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.466  -6.157   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.074  -6.167   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.559  -4.705   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.319  -3.792   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.932  -4.690   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.972  -7.418   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.504  -7.267   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.027  -4.238   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.329  -2.252   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.394  -4.205   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   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   52                                                  
CONECT   26   21   25   27                                                  
CONECT   27    9   26                                                       
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30   40                                                       
CONECT   32   33   37   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   32   39                                                       
CONECT   39   38   40                                                       
CONECT   40   31   39   41                                                  
CONECT   41   40                                                            
CONECT   42   35                                                            
CONECT   43   44   47                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   43   52                                                  
CONECT   48   44   49                                                       
CONECT   49   48                                                            
CONECT   50   45                                                            
CONECT   51   46                                                            
CONECT   52   25   47                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

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3D PDB for NP0047029 (Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside)
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SMILES for NP0047029 (Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside)
OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
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INCHI for NP0047029 (Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside)
InChI=1S/C35H34O17/c36-13-25-28(43)31(46)34(50-25)52-33-30(45)29(44)26(14-47-27(42)8-3-15-1-5-17(37)6-2-15)51-35(33)49-24-12-19-21(40)10-18(38)11-23(19)48-32(24)16-4-7-20(39)22(41)9-16/h1-12,25-26,28-31,33-36,43-46H,13-14H2,(H4-,37,38,39,40,41,42)/p+1/t25-,26-,28+,29-,30+,31-,33-,34+,35-/m1/s1
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Synonyms
ValueSource
Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-b-D-xylopyranosyl)-b-D-glucopyranosideGenerator
Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-β-D-xylopyranosyl)-β-D-glucopyranosideGenerator
Chemical FormulaC35H35O17
Average Mass727.6422 Da
Monoisotopic Mass727.18742 Da
IUPAC Name3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
Traditional Name3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C35H34O17/c36-13-25-28(43)31(46)34(50-25)52-33-30(45)29(44)26(14-47-27(42)8-3-15-1-5-17(37)6-2-15)51-35(33)49-24-12-19-21(40)10-18(38)11-23(19)48-32(24)16-4-7-20(39)22(41)9-16/h1-12,25-26,28-31,33-36,43-46H,13-14H2,(H4-,37,38,39,40,41,42)/p+1/t25-,26-,28+,29-,30+,31-,33-,34+,35-/m1/s1
InChI KeyMKFRVEBQJPDQQX-LEHVFQNWSA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sambucus nigraFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentAnthocyanidin 3-O-6-p-coumaroyl glycosides  
Alternative Parents
Substituents
  • Anthocyanidin 3-o-6-p-coumaroyl-glycoside
    • 

  • Anthocyanin
    • 

  • Anthocyanidin-3-o-glycoside
    • 

  • Flavonoid-3-o-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Anthocyanidin
    • 

  • Coumaric acid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Styrene
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Fatty acyl
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tetrahydrofuran
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • 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
logP2.66ALOGPS
logP2.36ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)6.39ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area278.66 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity184.26 m³·mol⁻¹ChemAxon
Polarizability72.1 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 IDFDB007035  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available