NP-MRD: Showing NP-Card for myricetin-3'-O-(6''-p-coumaroyl)glucoside (NP0030769)

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Record Information

Version

2.0

Created at

2021-06-19 22:02:29 UTC

Updated at

2021-06-29 23:58:57 UTC

NP-MRD ID

NP0030769

Secondary Accession Numbers

None

Natural Product Identification

Common Name

myricetin-3'-O-(6''-p-coumaroyl)glucoside

Provided By

JEOL Database JEOL Logo

Description

myricetin-3'-O-(6''-p-coumaroyl)glucoside is found in Nymphaea lotus. myricetin-3'-O-(6''-p-coumaroyl)glucoside was first documented in 2003 (Elegami, A. A. E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100023D          

 71 75  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 71 75  0  0  0  0  0  0  0  0999 V2000
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  4 47  1  0
  3 46  1  0
  6 48  1  0
  7 49  1  0
 10 51  1  0
 11 52  1  0
  9 50  1  0
M  END


  Mrv1652306202100023D          

 71 75  0  0  0  0            999 V2000
   -2.0876    2.3119    2.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.9794    1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    2.2483    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    1.8817   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    2.1852   -1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    2.1486   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    2.4312   -2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    2.7349   -3.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    2.9938   -4.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.7620   -4.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    2.4796   -3.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    1.3541    1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735    0.9673    2.0562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2316   -0.5325    2.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8893   -0.8023    2.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -2.1922    2.9885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2842   -2.4049    3.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -2.5315    2.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -2.0715    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -2.3350    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -1.8923   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -1.5341   -1.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -1.1807   -3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530   -0.8690   -3.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.4876   -5.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -0.1578   -5.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -0.4277   -5.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -0.7430   -5.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -0.6629   -6.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -1.1146   -4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -1.4447   -3.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7979   -3.4274    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -4.0781    2.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -3.1795    2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -3.5914    4.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -2.7162    4.1238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3911   -4.1301    4.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -2.4478    3.7702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8626   -2.8045    4.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5785   -0.8013    2.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8956    2.3988   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4016   -1.0726    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3958   -1.4921    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7259   -0.1247   -6.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3441   -3.1769    4.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -2.2312    5.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -4.2969    4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5696   -3.6981    5.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1352   -1.2463    3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  1  0  0  0  0
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 23 22  1  0  0  0  0
  5  6  2  0  0  0  0
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 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
  9 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([H])C(=C([H])C(O[H])=C3O[H])C3=C(O[H])C(=O)C4=C(O[H])C([H])=C(O[H])C([H])=C4O3)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O15/c31-14-4-1-12(2-5-14)3-6-21(35)42-11-20-24(37)26(39)28(41)30(45-20)44-19-8-13(7-17(34)23(19)36)29-27(40)25(38)22-16(33)9-15(32)10-18(22)43-29/h1-10,20,24,26,28,30-34,36-37,39-41H,11H2/b6-3+/t20-,24-,26+,28-,30-/m1/s1

> <INCHI_KEY>
PHEXVBOYEBOWGX-KDVZCFKVSA-N

> <FORMULA>
C30H26O15

> <MOLECULAR_WEIGHT>
626.523

> <EXACT_MASS>
626.127170137

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
58.85323132947208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.3149914453333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.87313490038186

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.379711877757876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789670301685167

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999997

> <JCHEM_REFRACTIVITY>
152.5361

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 75  0  0  0  0  0  0  0  0999 V2000
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   -0.4632    2.1852   -1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    2.1486   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    2.4312   -2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681    2.7349   -3.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    2.9938   -4.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.7620   -4.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    2.4796   -3.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5785   -0.8013    2.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9496    0.0471   -6.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259   -0.1247   -6.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -0.8797   -5.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -2.1617   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -3.2446   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -4.2591    3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -3.1769    4.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -2.2312    5.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -4.2969    4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251   -3.0860    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696   -3.6981    5.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150   -0.3686    4.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352   -1.2463    3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 50  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -2.088   2.312   2.699  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.297   1.979   1.542  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.314   2.248   0.473  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.456   1.882  -0.810  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.463   2.185  -1.849  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.917   2.149  -1.600  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.833   2.431  -2.617  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.368   2.735  -3.892  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.229   2.994  -4.916  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.007   2.762  -4.163  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.908   2.480  -3.145  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.401   1.354   1.065  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.373   0.967   2.056  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.232  -0.533   2.349  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.889  -0.802   2.784  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.646  -2.192   2.989  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.284  -2.405   3.401  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.363  -2.531   2.391  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.518  -2.071   1.079  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.454  -2.335   0.091  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.291  -1.892  -1.318  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.498  -1.534  -1.913  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.514  -1.181  -3.237  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.753  -0.869  -3.797  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.824  -0.488  -5.134  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.049  -0.158  -5.636  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.681  -0.428  -5.927  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.447  -0.743  -5.363  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.646  -0.663  -6.184  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.365  -1.115  -4.017  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.912  -1.445  -3.386  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.977  -1.392  -3.999  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.889  -1.875  -1.969  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.100  -2.259  -1.421  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.621  -3.022   0.469  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.798  -3.427   1.785  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.946  -4.078   2.134  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.820  -3.180   2.738  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.052  -3.591   4.025  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.547  -2.716   4.124  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.391  -4.130   4.331  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.009  -2.448   3.770  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.863  -2.805   4.869  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.234  -0.975   3.422  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.579  -0.801   2.970  0.00  0.00           O+0
HETATM   46  H   UNK     0      -0.443   2.793   0.822  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.350   1.360  -1.146  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.298   1.890  -0.615  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.896   2.399  -2.399  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.132   2.798  -4.613  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.344   2.992  -5.165  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.971   2.504  -3.375  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.272   1.561   2.972  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.361   1.185   1.636  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.402  -1.073   1.408  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.858  -2.770   2.078  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.396  -1.492   0.807  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.656  -0.913  -3.194  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.950   0.047  -6.582  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.726  -0.125  -6.968  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.445  -0.880  -5.656  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.750  -2.162  -2.150  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.401  -3.245  -0.254  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.848  -4.259   3.091  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.344  -3.177   4.555  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.294  -2.231   5.074  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.433  -4.297   4.418  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.325  -3.086   2.935  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.570  -3.698   5.142  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.115  -0.369   4.329  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.135  -1.246   3.642  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   12    1                                                  
CONECT    3    4    2   46                                                  
CONECT    4    5    3   47                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   48                                                  
CONECT    7    6    8   49                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   50                                                       
CONECT   10    8   11   51                                                  
CONECT   11   10    5   52                                                  
CONECT   12    2   13                                                       
CONECT   13   12   14   53   54                                             
CONECT   14   44   15   13   55                                             
CONECT   15   14   16                                                       
CONECT   16   15   40   17   56                                             
CONECT   17   18   16                                                       
CONECT   18   38   19   17                                                  
CONECT   19   18   20   57                                                  
CONECT   20   21   35   19                                                  
CONECT   21   20   33   22                                                  
CONECT   22   23   21                                                       
CONECT   23   24   30   22                                                  
CONECT   24   23   25   58                                                  
CONECT   25   26   27   24                                                  
CONECT   26   25   59                                                       
CONECT   27   25   28   60                                                  
CONECT   28   29   27   30                                                  
CONECT   29   28   61                                                       
CONECT   30   28   23   31                                                  
CONECT   31   32   30   33                                                  
CONECT   32   31                                                            
CONECT   33   34   31   21                                                  
CONECT   34   33   62                                                       
CONECT   35   20   36   63                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36   64                                                       
CONECT   38   36   18   39                                                  
CONECT   39   38   65                                                       
CONECT   40   16   42   41   66                                             
CONECT   41   40   67                                                       
CONECT   42   40   44   43   68                                             
CONECT   43   42   69                                                       
CONECT   44   14   42   45   70                                             
CONECT   45   44   71                                                       
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   29                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   37                                                            
CONECT   65   39                                                            
CONECT   66   40                                                            
CONECT   67   41                                                            
CONECT   68   42                                                            
CONECT   69   43                                                            
CONECT   70   44                                                            
CONECT   71   45                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  150    0
END

RDKit          3D

71 75  0  0  0  0  0  0  0  0999 V2000
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    1.3681    2.7349   -3.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2316   -0.5325    2.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9769   -1.3920   -3.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3441   -3.1769    4.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -2.2312    5.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -4.2969    4.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5696   -3.6981    5.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150   -0.3686    4.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352   -1.2463    3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 28 29  1  0
 31 32  2  0
 44 14  1  0
 33 34  1  0
 25 27  2  0
 21 20  1  0
 14 15  1  0
 20 35  2  0
 27 28  1  0
 35 36  1  0
 28 30  2  0
 36 38  2  0
 15 16  1  0
 38 18  1  0
 23 24  2  0
 18 19  2  0
 19 20  1  0
 18 17  1  0
 24 25  1  0
 36 37  1  0
 23 30  1  0
 38 39  1  0
 16 40  1  0
 40 42  1  0
  5  4  1  0
 42 44  1  0
  4  3  2  0
  3  2  1  0
 16 17  1  0
  2 12  1  0
 13 12  1  0
  2  1  2  0
 23 22  1  0
  5  6  2  0
 30 31  1  0
  6  7  1  0
 31 33  1  0
  7  8  2  0
 33 21  2  0
  8 10  1  0
 21 22  1  0
 10 11  2  0
 11  5  1  0
 14 13  1  0
  8  9  1  0
 44 45  1  0
 42 43  1  0
 40 41  1  0
 45 71  1  0
 44 70  1  1
 16 56  1  6
 43 69  1  0
 42 68  1  6
 14 55  1  6
 13 53  1  0
 13 54  1  0
 41 67  1  0
 40 66  1  1
 27 60  1  0
 24 58  1  0
 26 59  1  0
 29 61  1  0
 34 62  1  0
 35 63  1  0
 19 57  1  0
 37 64  1  0
 39 65  1  0
  4 47  1  0
  3 46  1  0
  6 48  1  0
  7 49  1  0
 10 51  1  0
 11 52  1  0
  9 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₆O₁₅

Average Mass

626.5230 Da

Monoisotopic Mass

626.12717 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([H])C(=C([H])C(O[H])=C3O[H])C3=C(O[H])C(=O)C4=C(O[H])C([H])=C(O[H])C([H])=C4O3)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C30H26O15/c31-14-4-1-12(2-5-14)3-6-21(35)42-11-20-24(37)26(39)28(41)30(45-20)44-19-8-13(7-17(34)23(19)36)29-27(40)25(38)22-16(33)9-15(32)10-18(22)43-29/h1-10,20,24,26,28,30-34,36-37,39-41H,11H2/b6-3+/t20-,24-,26+,28-,30-/m1/s1

InChI Key

PHEXVBOYEBOWGX-KDVZCFKVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nymphaea lotus	JEOL database	Elegami, A. A. E., et al., Phytochemistry 63, 727 (2003)

Chemical Taxonomy

Classification

Not classified

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	2.61	ALOGPS
logP	2.31	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	253.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	152.54 m³·mol⁻¹	ChemAxon
Polarizability	58.85 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Elegami, A. A. E., et al. (2003). Elegami, A. A. E., et al., Phytochemistry 63, 727 (2003) . Phytochem..

Showing NP-Card for myricetin-3'-O-(6''-p-coumaroyl)glucoside (NP0030769)

MOL for NP0030769 (myricetin-3'-O-(6''-p-coumaroyl)glucoside)

3D MOL for NP0030769 (myricetin-3'-O-(6''-p-coumaroyl)glucoside)

3D SDF for NP0030769 (myricetin-3'-O-(6''-p-coumaroyl)glucoside)

3D-SDF for NP0030769 (myricetin-3'-O-(6''-p-coumaroyl)glucoside)

PDB for NP0030769 (myricetin-3'-O-(6''-p-coumaroyl)glucoside)

3D PDB for NP0030769 (myricetin-3'-O-(6''-p-coumaroyl)glucoside)

SMILES for NP0030769 (myricetin-3'-O-(6''-p-coumaroyl)glucoside)

INCHI for NP0030769 (myricetin-3'-O-(6''-p-coumaroyl)glucoside)

Structure for NP0030769 (myricetin-3'-O-(6''-p-coumaroyl)glucoside)

3D Structure for NP0030769 (myricetin-3'-O-(6''-p-coumaroyl)glucoside)