Np mrd loader

Showing NP-Card for quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[(4-O-trans-p-coumaroyl)-alpha+ (NP0027098)

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Record Information
Version2.0
Created at2021-06-19 18:48:59 UTC
Updated at2021-06-29 23:53:01 UTC
NP-MRD IDNP0027098
Secondary Accession NumbersNone
Natural Product Identification
Common Namequercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[(4-O-trans-p-coumaroyl)-alpha+
Provided ByJEOL DatabaseJEOL Logo
Description quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[(4-O-trans-p-coumaroyl)-alpha+ is found in Adina racemosa. quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[(4-O-trans-p-coumaroyl)-alpha+ was first documented in 2004 (Itoh, A., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0027098 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[(4-O-trans-p-coumaroyl)-alpha+)


  Mrv1652306192120493D          

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M  END
Download

3D MOL for NP0027098 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[(4-O-trans-p-coumaroyl)-alpha+)

     RDKit          3D

127134  0  0  0  0  0  0  0  0999 V2000
    0.9485    5.5106    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    5.2717    0.9241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7908    3.9152    1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    2.9254    0.4707 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0027098 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[(4-O-trans-p-coumaroyl)-alpha+)


  Mrv1652306192120493D          

127134  0  0  0  0            999 V2000
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    1.1063   -8.1499   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2525   -1.7440   -2.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -1.8333   -3.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590   -1.7183   -4.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163   -0.8230   -3.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3623   -0.7247   -3.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8491   -1.5166   -4.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1531   -1.4537   -5.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129   -2.3972   -5.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685   -2.4935   -5.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.4886   -0.5296 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5036    3.3047   -0.9652 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8855    3.7140   -0.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    4.4610   -1.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1310    4.8224   -2.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4649    8.1452   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174    8.9579   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    8.3718   -2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0080    9.1014   -2.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9713   11.0897   -3.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1951    6.5762    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    4.9827    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    5.8741    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    2.8077    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    0.7693    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.2188    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0408    3.1919    3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    3.7070    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5060   -0.9225    8.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0027098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(OC4=C(OC5=C([H])C(O[H])=C([H])C(O[H])=C5C4=O)C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])O[C@]([H])(C([H])([H])O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]3([H])O[H])O[C@@]2([H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H52O24/c1-21-37(60)39(62)41(64)49(68-21)67-20-33-46(73-35(59)16-8-24-5-12-27(53)13-6-24)43(66)48(75-50-42(65)40(63)44(22(2)69-50)72-34(58)15-7-23-3-10-26(52)11-4-23)51(71-33)74-47-38(61)36-31(57)18-28(54)19-32(36)70-45(47)25-9-14-29(55)30(56)17-25/h3-19,21-22,33,37,39-44,46,48-57,60,62-66H,20H2,1-2H3/b15-7+,16-8+/t21-,22+,33-,37-,39+,40+,41+,42-,43+,44+,46+,48-,49+,50+,51+/m1/s1

> <INCHI_KEY>
KUQNRPMVKBZWQU-KCJHLHNVSA-N

> <FORMULA>
C51H52O24

> <MOLECULAR_WEIGHT>
1048.953

> <EXACT_MASS>
1048.284852554

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
105.2716550408951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-2-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.8679641386666677

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.848192819972572

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371587208018252

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947203757020966

> <JCHEM_POLAR_SURFACE_AREA>
377.04

> <JCHEM_REFRACTIVITY>
254.11190000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-2-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0027098 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[(4-O-trans-p-coumaroyl)-alpha+)

     RDKit          3D

127134  0  0  0  0  0  0  0  0999 V2000
    0.9485    5.5106    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    5.2717    0.9241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7908    3.9152    1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    2.9254    0.4707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6882    1.7103    0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    0.5210    0.4549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1656   -0.0970    1.8739 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8450    0.8350    2.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    0.3825    4.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    0.4732    4.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739    1.0313    4.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    0.4159    5.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0027098 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[(4-O-trans-p-coumaroyl)-alpha+)

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       0.949   5.511   1.709  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.340   5.272   0.924  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.791   3.915   1.071  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.070   2.925   0.471  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.688   1.710   0.455  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.135   0.521   0.455  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.166  -0.097   1.874  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.845   0.835   2.735  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.949   0.383   4.036  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.027   0.473   4.966  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.374   1.031   4.688  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.516   0.416   5.237  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.800   0.894   4.954  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.945   1.980   4.106  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.197   2.429   3.800  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.831   2.600   3.556  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.033   3.628   2.677  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.551   2.159   3.871  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.103   0.019   6.273  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.285  -0.549   6.665  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.359  -1.015   7.978  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.537  -1.601   8.434  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.565  -2.043   9.723  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.644  -1.728   7.600  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.564  -1.258   6.291  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.683  -1.407   5.516  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.384  -0.670   5.821  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.267  -0.170   4.448  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.236  -0.218   3.695  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.816  -1.369   1.884  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.177  -2.330   1.037  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.895  -3.672   1.228  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.268  -4.670   0.422  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.883  -5.949   0.582  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.665  -6.484   1.889  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.714  -6.758   2.173  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.786  -7.288   3.602  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.305  -7.760   1.173  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.706  -7.948   1.403  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.099  -7.254  -0.259  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.532  -8.280  -1.170  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.370  -6.910  -0.512  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.106  -8.150  -0.543  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.205  -1.863  -0.428  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.585  -1.758  -0.851  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.805  -1.883  -2.182  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.951  -2.073  -3.033  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.252  -1.744  -2.424  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.734  -1.833  -3.673  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.159  -1.718  -4.009  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.016  -0.823  -3.353  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.362  -0.725  -3.720  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.849  -1.517  -4.753  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.153  -1.454  -5.144  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.013  -2.397  -5.427  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.668  -2.494  -5.060  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.482  -0.489  -0.530  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.407   0.047  -1.860  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.504   3.305  -0.965  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.886   3.714  -0.986  0.00  0.00           O+0
HETATM   61  C   UNK     0      -0.342   4.461  -1.487  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.131   4.822  -2.799  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.237   5.682  -0.561  0.00  0.00           C+0
HETATM   64  O   UNK     0      -1.345   6.544  -0.938  0.00  0.00           O+0
HETATM   65  C   UNK     0      -1.266   7.826  -0.507  0.00  0.00           C+0
HETATM   66  O   UNK     0      -0.360   8.297   0.162  0.00  0.00           O+0
HETATM   67  C   UNK     0      -2.425   8.630  -0.942  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.465   8.145  -1.638  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.617   8.958  -2.052  0.00  0.00           C+0
HETATM   70  C   UNK     0      -5.891   8.372  -2.053  0.00  0.00           C+0
HETATM   71  C   UNK     0      -7.008   9.101  -2.465  0.00  0.00           C+0
HETATM   72  C   UNK     0      -6.855  10.415  -2.889  0.00  0.00           C+0
HETATM   73  O   UNK     0      -7.971  11.090  -3.283  0.00  0.00           O+0
HETATM   74  C   UNK     0      -5.600  11.013  -2.911  0.00  0.00           C+0
HETATM   75  C   UNK     0      -4.482  10.281  -2.497  0.00  0.00           C+0
HETATM   76  H   UNK     0       0.839   5.148   2.737  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.195   6.576   1.741  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.803   4.983   1.277  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.116   5.874   1.411  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.938   2.808   1.128  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.152   0.769   0.123  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.865  -0.219   2.231  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.418  -0.453   5.886  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.675   0.413   5.380  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.041   3.192   3.208  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.220   3.707   2.130  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.692   2.686   3.466  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.506  -0.923   8.644  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.442  -2.421   9.907  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.567  -2.182   7.947  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.495  -1.014   4.632  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.867  -2.449   1.357  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.956  -3.585   0.967  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.846  -3.955   2.287  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.968  -5.844   0.461  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.281  -5.819   2.146  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.343  -6.567   4.298  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.818  -7.479   3.911  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.211  -8.216   3.704  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.828  -8.741   1.288  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.036  -8.418   0.611  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.738  -6.383  -0.441  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.766  -8.887  -1.250  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.470  -6.458  -1.505  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.055  -7.930  -0.569  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.320  -2.591  -1.058  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.884  -1.579  -1.559  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.062  -2.021  -4.509  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.646  -0.181  -2.557  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.005  -0.025  -3.195  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.611  -0.795  -4.597  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.404  -3.006  -6.237  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.027  -3.186  -5.600  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.551  -0.600  -0.309  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.447  -0.692  -2.501  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.443   2.453  -1.647  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.033   4.030  -1.902  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.386   4.143  -1.601  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.465   5.526  -3.119  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.692   6.231  -0.767  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.376   9.668  -0.630  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.515   7.094  -1.912  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.029   7.344  -1.724  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.994   8.645  -2.456  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.716  11.990  -3.543  0.00  0.00           H+0
HETATM  126  H   UNK     0      -5.469  12.036  -3.249  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.505  10.756  -2.540  0.00  0.00           H+0
CONECT    1    2   76   77   78                                             
CONECT    2    3   63    1   79                                             
CONECT    3    4    2                                                       
CONECT    4   59    3    5   80                                             
CONECT    5    4    6                                                       
CONECT    6   57    7    5   81                                             
CONECT    7   30    6    8   82                                             
CONECT    8    9    7                                                       
CONECT    9   28   10    8                                                  
CONECT   10    9   19   11                                                  
CONECT   11   12   10   18                                                  
CONECT   12   13   11   83                                                  
CONECT   13   14   12   84                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   85                                                       
CONECT   16   17   18   14                                                  
CONECT   17   16   86                                                       
CONECT   18   11   16   87                                                  
CONECT   19   20   10                                                       
CONECT   20   21   27   19                                                  
CONECT   21   20   22   88                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   89                                                       
CONECT   24   25   22   90                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   91                                                       
CONECT   27   25   20   28                                                  
CONECT   28   27    9   29                                                  
CONECT   29   28                                                            
CONECT   30    7   31                                                       
CONECT   31   30   44   32   92                                             
CONECT   32   31   33   93   94                                             
CONECT   33   32   34                                                       
CONECT   34   42   35   33   95                                             
CONECT   35   34   36                                                       
CONECT   36   38   37   35   96                                             
CONECT   37   36   97   98   99                                             
CONECT   38   36   40   39  100                                             
CONECT   39   38  101                                                       
CONECT   40   38   42   41  102                                             
CONECT   41   40  103                                                       
CONECT   42   40   34   43  104                                             
CONECT   43   42  105                                                       
CONECT   44   31   57   45  106                                             
CONECT   45   44   46                                                       
CONECT   46   48   47   45                                                  
CONECT   47   46                                                            
CONECT   48   46   49  107                                                  
CONECT   49   48   50  108                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52  109                                                  
CONECT   52   51   53  110                                                  
CONECT   53   52   55   54                                                  
CONECT   54   53  111                                                       
CONECT   55   53   56  112                                                  
CONECT   56   55   50  113                                                  
CONECT   57   44    6   58  114                                             
CONECT   58   57  115                                                       
CONECT   59   61    4   60  116                                             
CONECT   60   59  117                                                       
CONECT   61   63   59   62  118                                             
CONECT   62   61  119                                                       
CONECT   63   61    2   64  120                                             
CONECT   64   65   63                                                       
CONECT   65   64   67   66                                                  
CONECT   66   65                                                            
CONECT   67   65   68  121                                                  
CONECT   68   67   69  122                                                  
CONECT   69   68   70   75                                                  
CONECT   70   69   71  123                                                  
CONECT   71   70   72  124                                                  
CONECT   72   71   74   73                                                  
CONECT   73   72  125                                                       
CONECT   74   72   75  126                                                  
CONECT   75   74   69  127                                                  
CONECT   76    1                                                            
CONECT   77    1                                                            
CONECT   78    1                                                            
CONECT   79    2                                                            
CONECT   80    4                                                            
CONECT   81    6                                                            
CONECT   82    7                                                            
CONECT   83   12                                                            
CONECT   84   13                                                            
CONECT   85   15                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   21                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   26                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   34                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   51                                                            
CONECT  110   52                                                            
CONECT  111   54                                                            
CONECT  112   55                                                            
CONECT  113   56                                                            
CONECT  114   57                                                            
CONECT  115   58                                                            
CONECT  116   59                                                            
CONECT  117   60                                                            
CONECT  118   61                                                            
CONECT  119   62                                                            
CONECT  120   63                                                            
CONECT  121   67                                                            
CONECT  122   68                                                            
CONECT  123   70                                                            
CONECT  124   71                                                            
CONECT  125   73                                                            
CONECT  126   74                                                            
CONECT  127   75                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  268    0
END
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3D PDB for NP0027098 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[(4-O-trans-p-coumaroyl)-alpha+)

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SMILES for NP0027098 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[(4-O-trans-p-coumaroyl)-alpha+)
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(OC4=C(OC5=C([H])C(O[H])=C([H])C(O[H])=C5C4=O)C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])O[C@]([H])(C([H])([H])O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]3([H])O[H])O[C@@]2([H])C([H])([H])[H])C([H])=C1[H]
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INCHI for NP0027098 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[(4-O-trans-p-coumaroyl)-alpha+)
InChI=1S/C51H52O24/c1-21-37(60)39(62)41(64)49(68-21)67-20-33-46(73-35(59)16-8-24-5-12-27(53)13-6-24)43(66)48(75-50-42(65)40(63)44(22(2)69-50)72-34(58)15-7-23-3-10-26(52)11-4-23)51(71-33)74-47-38(61)36-31(57)18-28(54)19-32(36)70-45(47)25-9-14-29(55)30(56)17-25/h3-19,21-22,33,37,39-44,46,48-57,60,62-66H,20H2,1-2H3/b15-7+,16-8+/t21-,22+,33-,37-,39+,40+,41+,42-,43+,44+,46+,48-,49+,50+,51+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC51H52O24
Average Mass1048.9530 Da
Monoisotopic Mass1048.28485 Da
IUPAC Name(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-2-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Traditional Name(2R,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-2-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(OC4=C(OC5=C([H])C(O[H])=C([H])C(O[H])=C5C4=O)C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])O[C@]([H])(C([H])([H])O[C@@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]3([H])O[H])O[C@@]2([H])C([H])([H])[H])C([H])=C1[H]
InChI Identifier
InChI=1S/C51H52O24/c1-21-37(60)39(62)41(64)49(68-21)67-20-33-46(73-35(59)16-8-24-5-12-27(53)13-6-24)43(66)48(75-50-42(65)40(63)44(22(2)69-50)72-34(58)15-7-23-3-10-26(52)11-4-23)51(71-33)74-47-38(61)36-31(57)18-28(54)19-32(36)70-45(47)25-9-14-29(55)30(56)17-25/h3-19,21-22,33,37,39-44,46,48-57,60,62-66H,20H2,1-2H3/b15-7+,16-8+/t21-,22+,33-,37-,39+,40+,41+,42-,43+,44+,46+,48-,49+,50+,51+/m1/s1
InChI KeyKUQNRPMVKBZWQU-KCJHLHNVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Adina racemosaJEOL database
    • Itoh, A., et al, J. Nat. Prod. 67, 427 (2004)
Chemical Taxonomy
ClassificationNot classified
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
logP3.38ALOGPS
logP3.87ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)6.37ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area377.04 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity254.11 m³·mol⁻¹ChemAxon
Polarizability105.27 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Itoh, A., et al. (2004). Itoh, A., et al, J. Nat. Prod. 67, 427 (2004). J. Nat. Prod..