NP-MRD: Showing NP-Card for quercetin 3-neohesperidoside. calendoflavobioside (NP0030625)

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Record Information

Version

2.0

Created at

2021-06-19 21:55:55 UTC

Updated at

2021-06-29 23:58:43 UTC

NP-MRD ID

NP0030625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

quercetin 3-neohesperidoside. calendoflavobioside

Provided By

JEOL Database JEOL Logo

Description

Quercetin 3-neohesperidoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. quercetin 3-neohesperidoside. calendoflavobioside is found in Acer mandshuricum, Asclepias curassavica , Blackstonia perfoliata, Calendula officinalis , Cistus ladaniferus , Clitoria ternatea, Costus spicatus , Derris trifoliata , Diospyros cathayensis, Glycine max , Lysimachia nummularia , Lysimachia vulgaris davurica , Mallotus macrostachyus, Mallotus metcalfianus, Melastoma malabathricum , Nerisyrenia gracilis, Nerisyrenia linearifolia, Primula daonensis, Prunus mume , Solanum nigrum , Solanum spp., Styphnolobium japonicum, Typha latifolia , Zea mays and Zea mays . quercetin 3-neohesperidoside. calendoflavobioside was first documented in 2003 (Kazuma, K., et al.). Based on a literature review a small amount of articles have been published on Quercetin 3-neohesperidoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123553D          

 73 77  0  0  0  0            999 V2000
   -5.5281    2.0149    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4380    0.5100    2.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0307    0.3678    2.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -0.7496    1.5683 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
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 20 21  1  0
 12 13  1  0
 21 22  2  0
 13 14  2  0
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 18 55  1  0
  7 50  1  1
 34 64  1  6
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  2 47  1  1
 38 68  1  1
 40 70  1  1
 41 71  1  0
 15 53  1  0
 17 54  1  0
M  END


  Mrv1652306192123553D          

 73 77  0  0  0  0            999 V2000
   -5.5281    2.0149    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968    2.2497    1.8238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7097    1.9205    2.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    0.5100    2.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0307    0.3678    2.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -0.7496    1.5683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5128   -0.2433    0.4300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3693    0.3647   -0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    0.8462   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0387    3.0102   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    3.7603   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    4.6318    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    4.7426    1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    5.5639    2.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4607    1.5285   -6.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8698    0.2727   -6.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.2393   -5.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -1.4781   -5.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746    0.5000   -4.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -0.0131   -2.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -1.1126   -2.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -1.3124   -0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -1.9637    0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9306   -2.9919    0.0313 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0831   -3.9788   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -2.6132    1.9030 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0478   -3.2518    2.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2592   -0.6283    1.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8600   -1.7074   -4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.2293    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4333   -3.3694    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0427   -0.8513    3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -2.7158    4.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2375   -0.3293    3.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163   -1.5421    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 34  1  0  0  0  0
 34 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30  7  1  0  0  0  0
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 25 26  1  0  0  0  0
 33 32  1  0  0  0  0
  9  8  1  0  0  0  0
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 28  9  1  0  0  0  0
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 18 55  1  0  0  0  0
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 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)C(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])=C(O2)C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1

> <INCHI_KEY>
FYBMGZSDYDNBFX-GXPPAHCZSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.521

> <EXACT_MASS>
610.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
58.14813578111557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.8687609749999999

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872517130874292

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372404347504425

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648692248957399

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
140.14510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
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   -5.0968    2.2497    1.8238 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4270   -0.7496    1.5683 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9374   -0.3155   -7.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -1.7074   -4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6487   -3.4979    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -2.5094   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -3.4934   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2375   -0.3293    3.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163   -1.5421    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504    1.7543    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9388    3.1157    4.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 19  1  0
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  4  5  1  0
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 38 68  1  1
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 41 71  1  0
 15 53  1  0
 17 54  1  0
M  END

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      -5.528   2.015   0.378  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.097   2.250   1.824  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.710   1.921   2.015  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.438   0.510   2.011  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.031   0.368   2.251  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.427  -0.750   1.568  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.513  -0.243   0.430  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.369   0.365  -0.554  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.669   0.846  -1.644  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.074   2.058  -1.703  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.039   3.010  -0.564  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.127   3.760  -0.312  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.203   4.632   0.780  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.119   4.743   1.634  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.201   5.564   2.720  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.040   4.012   1.401  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.060   4.113   2.307  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.138   3.181   0.291  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.609   2.532  -2.816  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.669   1.754  -3.941  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.366   2.273  -5.032  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.461   1.529  -6.205  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.151   2.073  -7.246  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.870   0.273  -6.306  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.175  -0.239  -5.213  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.387  -1.478  -5.369  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.075   0.500  -4.028  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.645  -0.013  -2.858  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.192  -1.113  -2.909  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.245  -1.312  -0.145  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.099  -1.964   0.805  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.931  -2.992   0.031  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.083  -3.979  -0.552  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.247  -2.613   1.903  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.048  -3.252   2.902  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.595  -1.532   2.589  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.466  -2.160   3.552  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.228  -0.218   3.123  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.065  -1.647   3.048  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.726   0.075   2.998  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.259  -0.628   1.868  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.996   1.575   2.880  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.737   2.165   4.164  0.00  0.00           O+0
HETATM   44  H   UNK     0      -4.863   2.557  -0.303  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.552   2.367   0.216  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.478   0.964   0.083  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.146   3.333   1.990  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.676   0.109   1.020  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.198  -1.415   1.157  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.173   0.518   0.823  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.996   3.666  -0.960  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.106   5.205   0.968  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.669   5.472   3.159  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.612   3.303   2.215  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.069   2.655   0.104  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.832   3.253  -4.973  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.128   1.456  -7.997  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.937  -0.316  -7.216  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.860  -1.707  -4.536  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.793  -1.229   1.235  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.649  -3.498   0.683  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.482  -2.509  -0.783  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.476  -3.493  -1.148  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.433  -3.369   1.490  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.321  -4.115   2.533  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.043  -0.851   3.167  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.870  -2.716   4.098  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.869   0.110   4.106  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.150  -1.832   3.365  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.237  -0.329   3.880  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.916  -1.542   1.969  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.050   1.754   2.642  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.939   3.116   4.103  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3   42    1   47                                             
CONECT    3    4    2                                                       
CONECT    4   38    3    5   48                                             
CONECT    5    4    6                                                       
CONECT    6    7   36    5   49                                             
CONECT    7    6   30    8   50                                             
CONECT    8    9    7                                                       
CONECT    9    8   28   10                                                  
CONECT   10   19   11    9                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   51                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   53                                                       
CONECT   16   14   18   17                                                  
CONECT   17   16   54                                                       
CONECT   18   16   11   55                                                  
CONECT   19   10   20                                                       
CONECT   20   27   21   19                                                  
CONECT   21   20   22   56                                                  
CONECT   22   23   24   21                                                  
CONECT   23   22   57                                                       
CONECT   24   25   22   58                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   59                                                       
CONECT   27   20   25   28                                                  
CONECT   28   29   27    9                                                  
CONECT   29   28                                                            
CONECT   30   31    7                                                       
CONECT   31   34   30   32   60                                             
CONECT   32   33   31   61   62                                             
CONECT   33   32   63                                                       
CONECT   34   36   31   35   64                                             
CONECT   35   34   65                                                       
CONECT   36    6   34   37   66                                             
CONECT   37   36   67                                                       
CONECT   38   40    4   39   68                                             
CONECT   39   38   69                                                       
CONECT   40   42   38   41   70                                             
CONECT   41   40   71                                                       
CONECT   42   40    2   43   72                                             
CONECT   43   42   73                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   21                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
CONECT   60   31                                                            
CONECT   61   32                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
CONECT   73   43                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
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   -1.4270   -0.7496    1.5683 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3693    0.3647   -0.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    0.8462   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    2.0582   -1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    3.0102   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    3.7603   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    4.6318    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    4.7426    1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    5.5639    2.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2592   -0.6283    1.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6694    5.4719    3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118    3.3032    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    2.6546    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    3.2532   -4.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    1.4562   -7.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -0.3155   -7.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -1.7074   -4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.2293    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -3.4979    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -2.5094   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -3.4934   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -3.3694    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -4.1146    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -0.8513    3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -2.7158    4.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687    0.1099    4.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496   -1.8321    3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2375   -0.3293    3.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9163   -1.5421    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504    1.7543    2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9388    3.1157    4.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 19  1  0
 20 27  2  0
 10 11  1  0
 28 29  2  0
 24 25  2  0
 22 23  1  0
 25 27  1  0
  7  6  1  0
  6 36  1  0
 36 34  1  0
 34 31  1  0
 31 30  1  0
 30  7  1  0
 34 35  1  0
 36 37  1  0
 25 26  1  0
 33 32  1  0
  9  8  1  0
 22 24  1  0
 11 12  2  0
 20 21  1  0
 12 13  1  0
 21 22  2  0
 13 14  2  0
 20 19  1  0
 14 16  1  0
 27 28  1  0
 16 18  2  0
 18 11  1  0
 42 40  1  0
 40 38  1  0
 38  4  1  0
  4  3  1  0
  3  2  1  0
  2 42  1  0
  4  5  1  0
 40 41  1  0
  6  5  1  0
 28  9  1  0
 14 15  1  0
  9 10  2  0
 16 17  1  0
 31 32  1  0
  7  8  1  0
 42 43  1  0
  2  1  1  0
 38 39  1  0
 24 58  1  0
 21 56  1  0
 23 57  1  0
 26 59  1  0
 12 51  1  0
 13 52  1  0
 18 55  1  0
  7 50  1  1
 34 64  1  6
 35 65  1  0
 36 66  1  1
 37 67  1  0
  6 49  1  6
 32 61  1  0
 32 62  1  0
 31 60  1  1
 33 63  1  0
 39 69  1  0
 43 73  1  0
 42 72  1  6
  4 48  1  6
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  1
 38 68  1  1
 40 70  1  1
 41 71  1  0
 15 53  1  0
 17 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₆

Average Mass

610.5210 Da

Monoisotopic Mass

610.15338 Da

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)C(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])=C(O2)C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1

InChI Key

FYBMGZSDYDNBFX-GXPPAHCZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Acer mandshuricum	LOTUS Database	35616633
Asclepias curassavica	Plant	KNApSAcK
Blackstonia perfoliata	Plant	KNApSAcK
Calendula officinalis	Plant	KNApSAcK
Cistus ladaniferus	Plant	KNApSAcK
Clitoria ternatea	JEOL database	Kazuma, K., et al, Phytochemistry 62, 229 (2003)
Costus spicatus	Plant	KNApSAcK
Derris trifoliata	Plant	KNApSAcK
Diospyros cathayensis	LOTUS Database	35616633
Glycine max	Plant	KNApSAcK
Lysimachia nummularia	Plant	KNApSAcK
Lysimachia vulgaris davurica	Plant	KNApSAcK
Mallotus macrostachyus	LOTUS Database	35616633
Mallotus metcalfianus	LOTUS Database	35616633
Melastoma malabathricum	Plant	KNApSAcK
Nerisyrenia gracilis	Plant	KNApSAcK
Nerisyrenia linearifolia	Plant	KNApSAcK
Primula daonensis	LOTUS Database	35616633
Prunus mume	Plant	KNApSAcK
Solanum nigrum	Plant	KNApSAcK
Solanum spp.	Plant	KNApSAcK
Styphnolobium japonicum	LOTUS Database	35616633
Typha latifolia	Plant	KNApSAcK
Zea mays	LOTUS Database	35616633
Zea mays L.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.15	ALOGPS
logP	-0.87	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.15 m³·mol⁻¹	ChemAxon
Polarizability	58.15 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4590629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5491657

PDB ID

Not Available

ChEBI ID

143037

Good Scents ID

Not Available

References

General References

Kazuma, K., et al. (2003). Kazuma, K., et al, Phytochemistry 62, 229 (2003). Phytochem..

Showing NP-Card for quercetin 3-neohesperidoside. calendoflavobioside (NP0030625)

MOL for NP0030625 (quercetin 3-neohesperidoside. calendoflavobioside)

3D MOL for NP0030625 (quercetin 3-neohesperidoside. calendoflavobioside)

3D SDF for NP0030625 (quercetin 3-neohesperidoside. calendoflavobioside)

3D-SDF for NP0030625 (quercetin 3-neohesperidoside. calendoflavobioside)

PDB for NP0030625 (quercetin 3-neohesperidoside. calendoflavobioside)

3D PDB for NP0030625 (quercetin 3-neohesperidoside. calendoflavobioside)

SMILES for NP0030625 (quercetin 3-neohesperidoside. calendoflavobioside)

INCHI for NP0030625 (quercetin 3-neohesperidoside. calendoflavobioside)

Structure for NP0030625 (quercetin 3-neohesperidoside. calendoflavobioside)

3D Structure for NP0030625 (quercetin 3-neohesperidoside. calendoflavobioside)