Np mrd loader

Showing NP-Card for quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[alpha-L-rhamnopyranosyl(1-2)]+ (NP0024509)

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Record Information
Version2.0
Created at2021-06-19 16:52:28 UTC
Updated at2021-06-29 23:48:54 UTC
NP-MRD IDNP0024509
Secondary Accession NumbersNone
Natural Product Identification
Common Namequercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[alpha-L-rhamnopyranosyl(1-2)]+
Provided ByJEOL DatabaseJEOL Logo
Description quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[alpha-L-rhamnopyranosyl(1-2)]+ is found in Rhazya orientalis. quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[alpha-L-rhamnopyranosyl(1-2)]+ was first documented in 2002 (Itoh, A., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0024509 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[alpha-L-rhamnopyranosyl(1-2)]+)


  Mrv1652306192118523D          

130137  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0024509 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[alpha-L-rhamnopyranosyl(1-2)]+)

     RDKit          3D

130137  0  0  0  0  0  0  0  0999 V2000
   -2.8422    4.9328    2.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0024509 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[alpha-L-rhamnopyranosyl(1-2)]+)


  Mrv1652306192118523D          

130137  0  0  0  0            999 V2000
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    8.3704   -3.5902   -4.4408 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4497   -3.5872   -3.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158   -2.3338   -4.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5877   -2.2382   -5.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569   -1.5536   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -1.2166    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -1.8645    1.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754   -0.2755    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    0.0742    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -0.4126    2.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -0.7432    1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -1.9230    1.6280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3647   -2.8354    0.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0501   -3.3509    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -4.3091   -0.9254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3901   -3.7023   -2.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -2.7975   -2.6676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0840   -2.2111   -3.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -3.5116   -2.8634 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9429   -2.6061   -3.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -4.0975   -1.5164 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6011   -4.8557   -1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -5.0253   -0.9614 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2505   -6.2119   -1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -1.5118    2.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3649   -0.7171    1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -1.3453    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576   -2.5321    0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764   -0.4228   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    0.8782   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481    1.7867   -1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4459    3.1013   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9612    4.0090   -2.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    3.6081   -3.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578    4.5296   -4.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676    2.3121   -3.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    1.4036   -3.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -0.6254    3.3798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7401   -0.2105    3.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    3.1945    5.7047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2012    2.4413    6.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    4.6599    5.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3472    4.7454    5.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234    5.4789    4.6371 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0730    5.6833    4.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640    5.9875    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    4.3899    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406    4.5273    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377    5.2353    2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    2.6194    4.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    1.2662    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -0.4014    3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    0.9732   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    2.4386   -2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092    4.4623   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    6.1771   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    4.0816    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    0.4979   -2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549   -2.3944   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286   -5.5573   -3.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345   -4.4146   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7836   -6.1276   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406   -5.0974   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1418   -5.7415   -4.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783   -4.1250   -5.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950   -3.5992   -5.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0024509

> <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[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC3=C(OC4=C([H])C(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])=C([H])C(O[H])=C4C3=O)C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])O[C@]2([H])C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H56O26/c1-16-30(54)34(58)37(61)45(66-16)65-15-27-42(72-28(53)11-6-19-4-8-21(49)9-5-19)40(64)44(74-47-39(63)36(60)32(56)18(3)68-47)48(71-27)73-43-33(57)29-25(52)13-22(69-46-38(62)35(59)31(55)17(2)67-46)14-26(29)70-41(43)20-7-10-23(50)24(51)12-20/h4-14,16-18,27,30-32,34-40,42,44-52,54-56,58-64H,15H2,1-3H3/b11-6+/t16-,17-,18+,27-,30-,31-,32+,34+,35+,36-,37+,38-,39-,40+,42+,44-,45+,46-,47+,48+/m1/s1

> <INCHI_KEY>
FSYBLFADTRSXRO-WPEPBXIDSA-N

> <FORMULA>
C48H56O26

> <MOLECULAR_WEIGHT>
1048.95

> <EXACT_MASS>
1048.305981923

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
100.59752711894441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-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>
1.25

> <JCHEM_LOGP>
-0.08351938433333167

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.512190375474658

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.081699095501893

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7008997647911235

> <JCHEM_POLAR_SURFACE_AREA>
409.6600000000001

> <JCHEM_REFRACTIVITY>
243.16400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-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 NP0024509 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[alpha-L-rhamnopyranosyl(1-2)]+)

     RDKit          3D

130137  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for NP0024509 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[alpha-L-rhamnopyranosyl(1-2)]+)

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      -2.842   4.933   2.635  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.460   4.774   3.267  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.085   3.389   3.319  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.771   2.634   4.302  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.325   1.265   4.303  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.601   0.598   3.050  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.288   0.126   2.376  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.431   1.293   1.944  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.425   1.007   1.025  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.423   1.533  -0.215  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.351   2.422  -0.691  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.515   1.976  -1.707  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.527   2.804  -2.202  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.665   4.083  -1.680  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.631   4.944  -2.118  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.808   4.531  -0.677  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.956   5.798  -0.183  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.193   3.713  -0.171  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.361   1.258  -1.194  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.339   0.340  -0.919  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.213   0.022  -1.958  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.211  -0.941  -1.776  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.963  -1.188  -2.889  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.746  -2.392  -2.925  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.894  -3.550  -2.895  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.610  -4.798  -3.015  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.340  -5.128  -1.715  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.506  -4.850  -4.270  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.663  -5.006  -5.424  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.370  -3.590  -4.441  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.450  -3.587  -3.507  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.516  -2.334  -4.262  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.588  -2.238  -5.364  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.357  -1.554  -0.532  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.492  -1.217   0.510  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.689  -1.865   1.701  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.475  -0.276   0.317  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.527   0.074   1.382  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.666  -0.413   2.502  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.557  -0.743   1.266  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.294  -1.923   1.628  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.365  -2.835   0.397  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.050  -3.351   0.137  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.057  -4.309  -0.925  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.390  -3.702  -2.179  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.605  -2.797  -2.668  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.084  -2.211  -3.976  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.951  -3.512  -2.863  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.943  -2.606  -3.354  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.390  -4.098  -1.516  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.601  -4.856  -1.680  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.308  -5.025  -0.961  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.250  -6.212  -1.774  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.679  -1.512   2.146  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.365  -0.717   1.150  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.274  -1.345   0.375  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.558  -2.532   0.419  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.876  -0.423  -0.610  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.560   0.878  -0.708  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.148   1.787  -1.699  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.446   3.101  -1.318  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.961   4.009  -2.245  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.167   3.608  -3.559  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.658   4.530  -4.434  0.00  0.00           O+0
HETATM   65  C   UNK     0      -5.868   2.312  -3.963  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.354   1.404  -3.033  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.471  -0.625   3.380  0.00  0.00           C+0
HETATM   68  O   UNK     0      -3.740  -0.211   3.907  0.00  0.00           O+0
HETATM   69  C   UNK     0      -1.487   3.195   5.705  0.00  0.00           C+0
HETATM   70  O   UNK     0      -2.201   2.441   6.705  0.00  0.00           O+0
HETATM   71  C   UNK     0      -1.917   4.660   5.788  0.00  0.00           C+0
HETATM   72  O   UNK     0      -3.347   4.745   5.793  0.00  0.00           O+0
HETATM   73  C   UNK     0      -1.323   5.479   4.637  0.00  0.00           C+0
HETATM   74  O   UNK     0       0.073   5.683   4.907  0.00  0.00           O+0
HETATM   75  H   UNK     0      -3.064   5.987   2.445  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.890   4.390   1.685  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.641   4.527   3.261  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.738   5.235   2.584  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.850   2.619   4.110  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.150   1.266   2.373  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.322  -0.401   3.120  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.401   0.973  -2.116  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.181   2.439  -2.986  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.209   4.462  -2.738  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.687   6.177  -0.711  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.842   4.082   0.619  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.091   0.498  -2.928  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.455  -2.394  -2.090  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.829  -5.557  -3.140  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.134  -4.415  -1.482  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.784  -6.128  -1.760  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.641  -5.097  -0.872  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.142  -5.742  -4.224  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.278  -4.125  -5.623  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.795  -3.599  -5.453  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.195  -3.118  -3.926  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.140  -1.433  -4.287  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.935  -1.556  -5.102  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.123  -2.296  -0.338  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.032  -1.518   2.348  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.731  -2.446   2.412  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.698  -2.273  -0.482  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.044  -3.672   0.591  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.830  -5.062  -0.725  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.717  -1.965  -1.960  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.770  -1.464  -4.386  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.068  -2.997  -4.723  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.890  -1.735  -3.817  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.853  -4.314  -3.605  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.751  -3.130  -3.517  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.604  -3.295  -0.802  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.314  -4.203  -1.835  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.592  -5.353   0.046  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.188  -6.455  -1.921  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.281  -2.383   2.430  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.609  -0.890  -1.258  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.840   1.334  -0.030  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.282   3.431  -0.294  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.198   5.025  -1.942  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.840   4.093  -5.282  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.019   1.992  -4.989  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.106   0.398  -3.365  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.994  -1.213   4.175  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.551   0.359   4.674  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.417   3.111   5.930  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.836   1.537   6.639  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.585   5.069   6.750  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.634   4.093   6.466  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.792   6.469   4.581  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.139   6.363   5.601  0.00  0.00           H+0
CONECT    1    2   75   76   77                                             
CONECT    2    3   73    1   78                                             
CONECT    3    4    2                                                       
CONECT    4   69    3    5   79                                             
CONECT    5    4    6                                                       
CONECT    6   67    7    5   80                                             
CONECT    7    6   40    8   81                                             
CONECT    8    9    7                                                       
CONECT    9   10    8   38                                                  
CONECT   10    9   19   11                                                  
CONECT   11   18   12   10                                                  
CONECT   12   13   11   82                                                  
CONECT   13   14   12   83                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   84                                                       
CONECT   16   18   14   17                                                  
CONECT   17   16   85                                                       
CONECT   18   11   16   86                                                  
CONECT   19   10   20                                                       
CONECT   20   19   21   37                                                  
CONECT   21   20   22   87                                                  
CONECT   22   34   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   32   25   23   88                                             
CONECT   25   24   26                                                       
CONECT   26   25   28   27   89                                             
CONECT   27   26   90   91   92                                             
CONECT   28   26   30   29   93                                             
CONECT   29   28   94                                                       
CONECT   30   32   28   31   95                                             
CONECT   31   30   96                                                       
CONECT   32   30   24   33   97                                             
CONECT   33   32   98                                                       
CONECT   34   22   35   99                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35  100                                                       
CONECT   37   35   20   38                                                  
CONECT   38   39   37    9                                                  
CONECT   39   38                                                            
CONECT   40    7   41                                                       
CONECT   41   42   54   40  101                                             
CONECT   42   41   43  102  103                                             
CONECT   43   42   44                                                       
CONECT   44   52   45   43  104                                             
CONECT   45   44   46                                                       
CONECT   46   48   47   45  105                                             
CONECT   47   46  106  107  108                                             
CONECT   48   46   50   49  109                                             
CONECT   49   48  110                                                       
CONECT   50   48   52   51  111                                             
CONECT   51   50  112                                                       
CONECT   52   50   44   53  113                                             
CONECT   53   52  114                                                       
CONECT   54   67   55   41  115                                             
CONECT   55   54   56                                                       
CONECT   56   55   58   57                                                  
CONECT   57   56                                                            
CONECT   58   56   59  116                                                  
CONECT   59   58   60  117                                                  
CONECT   60   59   61   66                                                  
CONECT   61   60   62  118                                                  
CONECT   62   61   63  119                                                  
CONECT   63   62   65   64                                                  
CONECT   64   63  120                                                       
CONECT   65   63   66  121                                                  
CONECT   66   65   60  122                                                  
CONECT   67   54    6   68  123                                             
CONECT   68   67  124                                                       
CONECT   69   71    4   70  125                                             
CONECT   70   69  126                                                       
CONECT   71   73   69   72  127                                             
CONECT   72   71  128                                                       
CONECT   73   71    2   74  129                                             
CONECT   74   73  130                                                       
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    1                                                            
CONECT   78    2                                                            
CONECT   79    4                                                            
CONECT   80    6                                                            
CONECT   81    7                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   15                                                            
CONECT   85   17                                                            
CONECT   86   18                                                            
CONECT   87   21                                                            
CONECT   88   24                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   36                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   44                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   47                                                            
CONECT  108   47                                                            
CONECT  109   48                                                            
CONECT  110   49                                                            
CONECT  111   50                                                            
CONECT  112   51                                                            
CONECT  113   52                                                            
CONECT  114   53                                                            
CONECT  115   54                                                            
CONECT  116   58                                                            
CONECT  117   59                                                            
CONECT  118   61                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  274    0
END
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3D PDB for NP0024509 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[alpha-L-rhamnopyranosyl(1-2)]+)

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SMILES for NP0024509 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[alpha-L-rhamnopyranosyl(1-2)]+)
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC3=C(OC4=C([H])C(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])=C([H])C(O[H])=C4C3=O)C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])O[C@]2([H])C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]
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INCHI for NP0024509 (quercetin 3-O-alpha-L-rhamnopyranosyl(1-6)-[alpha-L-rhamnopyranosyl(1-2)]+)
InChI=1S/C48H56O26/c1-16-30(54)34(58)37(61)45(66-16)65-15-27-42(72-28(53)11-6-19-4-8-21(49)9-5-19)40(64)44(74-47-39(63)36(60)32(56)18(3)68-47)48(71-27)73-43-33(57)29-25(52)13-22(69-46-38(62)35(59)31(55)17(2)67-46)14-26(29)70-41(43)20-7-10-23(50)24(51)12-20/h4-14,16-18,27,30-32,34-40,42,44-52,54-56,58-64H,15H2,1-3H3/b11-6+/t16-,17-,18+,27-,30-,31-,32+,34+,35+,36-,37+,38-,39-,40+,42+,44-,45+,46-,47+,48+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC48H56O26
Average Mass1048.9500 Da
Monoisotopic Mass1048.30598 Da
IUPAC Name(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-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)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-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[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC3=C(OC4=C([H])C(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])=C([H])C(O[H])=C4C3=O)C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])O[C@]2([H])C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H]
InChI Identifier
InChI=1S/C48H56O26/c1-16-30(54)34(58)37(61)45(66-16)65-15-27-42(72-28(53)11-6-19-4-8-21(49)9-5-19)40(64)44(74-47-39(63)36(60)32(56)18(3)68-47)48(71-27)73-43-33(57)29-25(52)13-22(69-46-38(62)35(59)31(55)17(2)67-46)14-26(29)70-41(43)20-7-10-23(50)24(51)12-20/h4-14,16-18,27,30-32,34-40,42,44-52,54-56,58-64H,15H2,1-3H3/b11-6+/t16-,17-,18+,27-,30-,31-,32+,34+,35+,36-,37+,38-,39-,40+,42+,44-,45+,46-,47+,48+/m1/s1
InChI KeyFSYBLFADTRSXRO-WPEPBXIDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Amsonia orientalisJEOL database
    • Itoh, A., et al, J. Nat. Prod. 65, 352 (2002)
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
logP1.25ALOGPS
logP-0.084ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)7.08ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area409.66 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity243.16 m³·mol⁻¹ChemAxon
Polarizability100.6 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. (2002). Itoh, A., et al, J. Nat. Prod. 65, 352 (2002). J. Nat. Prod..