Np mrd loader

Showing NP-Card for cyanidin 3-O-[6-O-(E)-caffeoyl-2-O-(6-(E)-feruloyl-2-O-beta-D-glucopyrano+ (NP0028337)

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Record Information
Version2.0
Created at2021-06-19 20:15:17 UTC
Updated at2021-06-29 23:55:04 UTC
NP-MRD IDNP0028337
Secondary Accession NumbersNone
Natural Product Identification
Common Namecyanidin 3-O-[6-O-(E)-caffeoyl-2-O-(6-(E)-feruloyl-2-O-beta-D-glucopyrano+
Provided ByJEOL DatabaseJEOL Logo
Description cyanidin 3-O-[6-O-(E)-caffeoyl-2-O-(6-(E)-feruloyl-2-O-beta-D-glucopyrano+ is found in Ipomoea batatas and Raphanus sativus L.. cyanidin 3-O-[6-O-(E)-caffeoyl-2-O-(6-(E)-feruloyl-2-O-beta-D-glucopyrano+ was first documented in 2002 (Otsuki, T., et al.). Based on a literature review very few articles have been published on CHEMBL2335917.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0028337 (cyanidin 3-O-[6-O-(E)-caffeoyl-2-O-(6-(E)-feruloyl-2-O-beta-D-glucopyrano+)


  Mrv1652306192122153D          

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  1 82  1  0  0  0  0
 48110  1  0  0  0  0
 62119  1  0  0  0  0
 64120  1  0  0  0  0
M  CHG  1  40   1
M  END
Download

3D MOL for NP0028337 (cyanidin 3-O-[6-O-(E)-caffeoyl-2-O-(6-(E)-feruloyl-2-O-beta-D-glucopyrano+)

     RDKit          3D

134141  0  0  0  0  0  0  0  0999 V2000
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 64120  1  0
M  CHG  1  40   1
M  END
Download

3D SDF for NP0028337 (cyanidin 3-O-[6-O-(E)-caffeoyl-2-O-(6-(E)-feruloyl-2-O-beta-D-glucopyrano+)


  Mrv1652306192122153D          

134141  0  0  0  0            999 V2000
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M  CHG  1  40   1
M  END
> <DATABASE_ID>
NP0028337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=[O+]C(=C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H54O27/c1-70-33-13-22(3-8-28(33)57)5-11-39(61)71-19-36-41(63)44(66)47(69)51(77-36)79-49-45(67)42(64)37(20-72-38(60)10-4-21-2-7-26(55)29(58)12-21)78-52(49)75-34-17-25-31(73-48(34)23-6-9-27(56)30(59)14-23)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1

> <INCHI_KEY>
CSWCMIODPBATKN-NELIWPSSSA-O

> <FORMULA>
C52H55O27

> <MOLECULAR_WEIGHT>
1111.984

> <EXACT_MASS>
1111.292522931

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
105.39381066074318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.8972999999999975

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.961981040265136

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.646736729773487

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477724927082933

> <JCHEM_POLAR_SURFACE_AREA>
433.8000000000001

> <JCHEM_REFRACTIVITY>
272.3565000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0028337 (cyanidin 3-O-[6-O-(E)-caffeoyl-2-O-(6-(E)-feruloyl-2-O-beta-D-glucopyrano+)

     RDKit          3D

134141  0  0  0  0  0  0  0  0999 V2000
   -7.0706   -0.7701   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902    0.5953   -0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596    1.1764   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    0.5299    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    1.2396    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113    0.4913    2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    1.0127    3.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    0.1105    3.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -1.0204    3.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    0.7508    4.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -0.0058    5.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    0.6793    5.8388 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1228    0.8231    4.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550    1.3334    4.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9011    1.5073    3.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.2800    2.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2533   -0.0199    1.3737 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9758   -0.2931    1.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -0.8651    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375   -0.0182    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -0.4914   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    0.3455   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    1.6645   -1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.5838   -2.3271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4000    2.2347   -3.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    3.2706   -4.6740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1726    3.6654   -5.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    2.4674   -5.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    4.4686   -4.2087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7584    4.0276   -4.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    5.0305   -2.8579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0719    6.1609   -3.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    3.9997   -2.0136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2848    4.3430   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7051   -5.5865    2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0815   -3.0725   -2.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   -2.2169   -3.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -2.0738   -4.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3756   -2.8477   -5.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7213    0.4458   -6.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -0.8951   -5.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6472    0.4738    1.9150 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6232    0.5927    2.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    2.7210    5.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8866    3.1520    5.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.6819    6.5743 C   0  0  1  0  0  0  0  0  0  0  0  0
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 64120  1  0
M  CHG  1  40   1
M  END
Download

PDB for NP0028337 (cyanidin 3-O-[6-O-(E)-caffeoyl-2-O-(6-(E)-feruloyl-2-O-beta-D-glucopyrano+)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.071  -0.770  -0.617  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.790   0.595  -0.907  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.760   1.176  -0.215  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.885   0.530   0.661  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.848   1.240   1.298  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.911   0.491   2.150  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.114   1.013   3.097  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.187   0.111   3.810  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.924  -1.020   3.425  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.699   0.751   4.896  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.196  -0.006   5.739  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.569   0.679   5.839  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.123   0.823   4.520  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.455   1.333   4.524  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.901   1.507   3.171  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.250   0.280   2.511  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.253  -0.020   1.374  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.976  -0.293   1.976  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.084  -0.865   1.108  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.438  -0.018   0.213  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.599  -0.491  -0.597  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.358   0.346  -1.450  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.979   1.665  -1.469  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.681   2.584  -2.327  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.400   2.235  -3.686  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.568   3.271  -4.674  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.173   3.665  -5.181  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.577   2.467  -5.428  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.405   4.469  -4.209  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.758   4.028  -4.035  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.933   5.030  -2.858  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.072   6.161  -3.051  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.168   4.000  -2.014  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.285   4.343  -0.623  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.414  -0.192  -2.195  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.713  -1.546  -2.089  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.729  -2.108  -2.801  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.978  -2.379  -1.262  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.920  -1.856  -0.533  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.136  -2.782   0.204  0.00  0.00           O+1
HETATM   41  C   UNK     0       0.746  -2.230   1.197  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.271  -3.224   2.156  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.216  -4.600   1.836  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.705  -5.587   2.705  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.250  -5.204   3.920  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.748  -6.107   4.813  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.301  -3.860   4.264  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.828  -3.477   5.464  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.819  -2.881   3.404  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.683  -1.141   0.602  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.946  -0.918  -0.046  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.261  -2.120  -0.950  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.205  -2.264  -1.927  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.226  -3.140  -1.606  0.00  0.00           C+0
HETATM   55  O   UNK     0       3.187  -3.869  -0.626  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.082  -3.072  -2.537  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.974  -2.217  -3.566  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.775  -2.074  -4.413  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.226  -3.058  -4.500  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.376  -2.848  -5.266  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.518  -1.659  -5.962  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.655  -1.440  -6.683  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.519  -0.693  -5.928  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.721   0.446  -6.658  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.628  -0.895  -5.165  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.039  -0.697   1.006  0.00  0.00           C+0
HETATM   67  O   UNK     0       7.286  -0.406   0.379  0.00  0.00           O+0
HETATM   68  C   UNK     0       5.647   0.474   1.915  0.00  0.00           C+0
HETATM   69  O   UNK     0       6.623   0.593   2.961  0.00  0.00           O+0
HETATM   70  C   UNK     0       3.521   2.721   5.193  0.00  0.00           C+0
HETATM   71  O   UNK     0       4.887   3.152   5.322  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.872   2.682   6.574  0.00  0.00           C+0
HETATM   73  O   UNK     0       2.790   4.011   7.118  0.00  0.00           O+0
HETATM   74  C   UNK     0       1.479   2.049   6.526  0.00  0.00           C+0
HETATM   75  O   UNK     0       0.980   1.915   7.857  0.00  0.00           O+0
HETATM   76  C   UNK     0      -3.700   2.608   1.034  0.00  0.00           C+0
HETATM   77  C   UNK     0      -4.576   3.262   0.167  0.00  0.00           C+0
HETATM   78  C   UNK     0      -5.589   2.543  -0.449  0.00  0.00           C+0
HETATM   79  O   UNK     0      -6.423   3.208  -1.304  0.00  0.00           O+0
HETATM   80  H   UNK     0      -7.319  -0.908   0.440  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.236  -1.413  -0.916  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.944  -1.064  -1.207  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.994  -0.531   0.861  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.894  -0.584   1.978  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.101   2.060   3.369  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.272  -0.083   6.726  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.328  -1.026   5.368  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.216   0.013   6.424  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.131   0.640   5.042  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.271  -0.553   3.227  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.140   0.862   0.728  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.693   1.042   0.209  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.755   2.521  -2.121  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.089   2.771  -5.500  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.235   4.241  -6.109  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.391   4.248  -4.448  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.492   1.969  -4.587  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.414   5.254  -4.973  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.144   3.858  -4.914  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.793   5.397  -2.282  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.634   6.911  -3.324  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.094   4.046  -2.231  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.971   5.265  -0.551  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.014   0.425  -2.858  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.974  -1.527  -3.547  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.196  -3.439  -1.200  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.802  -4.916   0.878  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.655  -6.630   2.409  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.668  -7.000   4.432  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.095  -4.316   5.895  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.865  -1.853   3.746  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.846  -0.037  -0.694  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.387  -3.040  -0.367  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.189  -1.953  -1.508  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.291  -3.764  -2.270  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.792  -1.535  -3.791  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.132  -4.010  -3.984  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.149  -3.609  -5.323  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.470  -0.621  -7.186  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.003   1.088  -6.467  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.409  -0.141  -5.154  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.176  -1.600   1.613  0.00  0.00           H+0
HETATM  123  H   UNK     0       7.891  -0.144   1.104  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.700   1.415   1.353  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.366   1.373   3.495  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.020   3.467   4.563  0.00  0.00           H+0
HETATM  127  H   UNK     0       4.884   3.901   5.950  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.511   2.128   7.273  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.217   4.552   6.544  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.796   2.715   5.984  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.214   2.736   8.335  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.894   3.188   1.475  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.460   4.323  -0.035  0.00  0.00           H+0
HETATM  134  H   UNK     0      -7.088   2.549  -1.584  0.00  0.00           H+0
CONECT    1    2   80   81   82                                             
CONECT    2    3    1                                                       
CONECT    3   78    4    2                                                  
CONECT    4    5    3   83                                                  
CONECT    5    4   76    6                                                  
CONECT    6    7    5   84                                                  
CONECT    7    6    8   85                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   86   87                                             
CONECT   12   13   74   11   88                                             
CONECT   13   14   12                                                       
CONECT   14   70   13   15   89                                             
CONECT   15   16   14                                                       
CONECT   16   17   68   15   90                                             
CONECT   17   16   50   18   91                                             
CONECT   18   19   17                                                       
CONECT   19   20   41   18                                                  
CONECT   20   21   19   92                                                  
CONECT   21   22   39   20                                                  
CONECT   22   35   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   33   25   23   93                                             
CONECT   25   26   24                                                       
CONECT   26   29   25   27   94                                             
CONECT   27   28   26   95   96                                             
CONECT   28   27   97                                                       
CONECT   29   31   26   30   98                                             
CONECT   30   29   99                                                       
CONECT   31   33   29   32  100                                             
CONECT   32   31  101                                                       
CONECT   33   24   31   34  102                                             
CONECT   34   33  103                                                       
CONECT   35   36   22  104                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36  105                                                       
CONECT   38   39   36  106                                                  
CONECT   39   38   21   40                                                  
CONECT   40   39   41                                                       
CONECT   41   19   40   42                                                  
CONECT   42   43   49   41                                                  
CONECT   43   42   44  107                                                  
CONECT   44   43   45  108                                                  
CONECT   45   44   47   46                                                  
CONECT   46   45  109                                                       
CONECT   47   45   49   48                                                  
CONECT   48   47  110                                                       
CONECT   49   47   42  111                                                  
CONECT   50   51   17                                                       
CONECT   51   66   50   52  112                                             
CONECT   52   53   51  113  114                                             
CONECT   53   52   54                                                       
CONECT   54   55   56   53                                                  
CONECT   55   54                                                            
CONECT   56   57   54  115                                                  
CONECT   57   58   56  116                                                  
CONECT   58   65   59   57                                                  
CONECT   59   60   58  117                                                  
CONECT   60   61   59  118                                                  
CONECT   61   60   63   62                                                  
CONECT   62   61  119                                                       
CONECT   63   65   61   64                                                  
CONECT   64   63  120                                                       
CONECT   65   58   63  121                                                  
CONECT   66   68   51   67  122                                             
CONECT   67   66  123                                                       
CONECT   68   16   66   69  124                                             
CONECT   69   68  125                                                       
CONECT   70   72   14   71  126                                             
CONECT   71   70  127                                                       
CONECT   72   74   70   73  128                                             
CONECT   73   72  129                                                       
CONECT   74   72   12   75  130                                             
CONECT   75   74  131                                                       
CONECT   76    5   77  132                                                  
CONECT   77   76   78  133                                                  
CONECT   78   77    3   79                                                  
CONECT   79   78  134                                                       
CONECT   80    1                                                            
CONECT   81    1                                                            
CONECT   82    1                                                            
CONECT   83    4                                                            
CONECT   84    6                                                            
CONECT   85    7                                                            
CONECT   86   11                                                            
CONECT   87   11                                                            
CONECT   88   12                                                            
CONECT   89   14                                                            
CONECT   90   16                                                            
CONECT   91   17                                                            
CONECT   92   20                                                            
CONECT   93   24                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   46                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   51                                                            
CONECT  113   52                                                            
CONECT  114   52                                                            
CONECT  115   56                                                            
CONECT  116   57                                                            
CONECT  117   59                                                            
CONECT  118   60                                                            
CONECT  119   62                                                            
CONECT  120   64                                                            
CONECT  121   65                                                            
CONECT  122   66                                                            
CONECT  123   67                                                            
CONECT  124   68                                                            
CONECT  125   69                                                            
CONECT  126   70                                                            
CONECT  127   71                                                            
CONECT  128   72                                                            
CONECT  129   73                                                            
CONECT  130   74                                                            
CONECT  131   75                                                            
CONECT  132   76                                                            
CONECT  133   77                                                            
CONECT  134   79                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  282    0
END
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3D PDB for NP0028337 (cyanidin 3-O-[6-O-(E)-caffeoyl-2-O-(6-(E)-feruloyl-2-O-beta-D-glucopyrano+)

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SMILES for NP0028337 (cyanidin 3-O-[6-O-(E)-caffeoyl-2-O-(6-(E)-feruloyl-2-O-beta-D-glucopyrano+)
[H]OC1=C([H])C2=[O+]C(=C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]
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INCHI for NP0028337 (cyanidin 3-O-[6-O-(E)-caffeoyl-2-O-(6-(E)-feruloyl-2-O-beta-D-glucopyrano+)
InChI=1S/C52H54O27/c1-70-33-13-22(3-8-28(33)57)5-11-39(61)71-19-36-41(63)44(66)47(69)51(77-36)79-49-45(67)42(64)37(20-72-38(60)10-4-21-2-7-26(55)29(58)12-21)78-52(49)75-34-17-25-31(73-48(34)23-6-9-27(56)30(59)14-23)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1
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SynonymsNot Available
Chemical FormulaC52H55O27
Average Mass1111.9840 Da
Monoisotopic Mass1111.29252 Da
IUPAC Name2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
Traditional Name2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C2=[O+]C(=C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]
InChI Identifier
InChI=1S/C52H54O27/c1-70-33-13-22(3-8-28(33)57)5-11-39(61)71-19-36-41(63)44(66)47(69)51(77-36)79-49-45(67)42(64)37(20-72-38(60)10-4-21-2-7-26(55)29(58)12-21)78-52(49)75-34-17-25-31(73-48(34)23-6-9-27(56)30(59)14-23)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52-/m1/s1
InChI KeyCSWCMIODPBATKN-NELIWPSSSA-O
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, DMSO-d6 / TFA-d (9:1), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ipomoea batatasPlant
Raphanus sativusJEOL database
    • Otsuki, T., et al, Phytochemistry 60, 79 (2002)
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-5-o-glycoside
    • 

  • Anthocyanidin-3-o-glycoside
    • 

  • Flavonoid-3-o-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • Anthocyanidin
    • 

  • Phenolic glycoside
    • 

  • Cinnamic acid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • O-glycosyl compound
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • Benzopyran
    • 

  • Methoxyphenol
    • 

  • 1-benzopyran
    • 

  • Styrene
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Catechol
    • 

  • Methoxybenzene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty acyl
    • 

  • Heteroaromatic compound
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.38ALOGPS
logP1.9ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)6.65ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area433.8 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity272.36 m³·mol⁻¹ChemAxon
Polarizability105.39 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29419840  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100930188  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Otsuki, T., et al. (2002). Otsuki, T., et al, Phytochemistry 60, 79 (2002). Phytochem..