NP-MRD: Showing NP-Card for Curculigoside C (NP0138755)

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Record Information

Version

1.0

Created at

2022-06-29 18:34:41 UTC

Updated at

2022-06-29 18:34:41 UTC

NP-MRD ID

NP0138755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Curculigoside C

Description

Curculigoside C belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Curculigoside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292220342D          

 34 36  0  0  1  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 26 33  1  1  0  0  0
 25 34  1  6  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -2.3197   -1.9515    4.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -1.0586    2.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -0.1349    2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -0.0841    3.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673    0.8486    3.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504    1.7154    2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824    2.6605    2.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134    1.6427    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    2.5395    0.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094    2.0923   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    0.7283    1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    0.6593    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    1.4300   -0.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961   -0.2688    0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -0.4720    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -0.9128   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -1.1554   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729   -1.5795   -2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -1.7664   -3.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -2.1897   -5.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.5347   -3.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -1.0988   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337   -0.9152   -1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -0.5936   -1.0845 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4484    0.6778   -1.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605    1.1480   -0.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4568    2.6375   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    3.3108   -0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    0.4010   -0.3634 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8812    0.0842    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -0.8127   -1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7176   -0.5043   -2.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -1.5538   -1.1156 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1626   -2.2224    0.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -2.6320    3.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069   -2.5859    4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -1.3927    5.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445   -0.7852    4.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1761    0.8704    4.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1256    2.6840    3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    2.7667   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1032    2.2035   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    1.0423   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -1.2380    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    0.4694    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -1.0492   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -1.7674   -3.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -1.5136   -5.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.6843   -4.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -0.4297   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.9616    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    2.7995   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0861    2.9958    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    4.0502    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    1.0589   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -0.8470    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230   -1.5139   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407   -1.2687   -2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -2.2456   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -2.7157    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 21  2  0
 21 19  1  0
 19 20  1  0
 19 18  2  0
 18 17  1  0
 11  8  1  0
  8  9  1  0
  9 10  1  0
  8  6  2  0
  6  7  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
 17 16  2  0
 33 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 15 44  1  0
 15 45  1  0
 24 50  1  1
 26 51  1  1
 27 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  6
 30 56  1  0
 31 57  1  1
 32 58  1  0
 33 59  1  6
 34 60  1  0
 21 49  1  0
 20 48  1  0
 18 47  1  0
 17 46  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
  7 40  1  0
  5 39  1  0
  4 38  1  0
M  END


  Mrv1652306292220342D          

 34 36  0  0  1  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 26 33  1  1  0  0  0
 25 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0138755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C(=O)OCC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(O)C=C2)C(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O12/c1-30-13-6-5-12(25)20(31-2)16(13)21(29)32-9-10-3-4-11(24)7-14(10)33-22-19(28)18(27)17(26)15(8-23)34-22/h3-7,15,17-19,22-28H,8-9H2,1-2H3/t15-,17-,18+,19-,22-/m1/s1

> <INCHI_KEY>
DSPUSYGYNSWPGB-DRASZATQSA-N

> <FORMULA>
C22H26O12

> <MOLECULAR_WEIGHT>
482.438

> <EXACT_MASS>
482.142426277

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.66240484808657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 3-hydroxy-2,6-dimethoxybenzoate

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.20708930766666675

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.275430093667483

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.315914463183764

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923449332964

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
113.70939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 3-hydroxy-2,6-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6                                                            
CONECT   10    5   11                                                       
CONECT   11   10                                                            
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   17   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   26                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₁₂

Average Mass

482.4380 Da

Monoisotopic Mass

482.14243 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

851713-74-1

SMILES

COC1=C(C(=O)OCC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(O)C=C2)C(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C22H26O12/c1-30-13-6-5-12(25)20(31-2)16(13)21(29)32-9-10-3-4-11(24)7-14(10)33-22-19(28)18(27)17(26)15(8-23)34-22/h3-7,15,17-19,22-28H,8-9H2,1-2H3/t15-,17-,18+,19-,22-/m1/s1

InChI Key

DSPUSYGYNSWPGB-DRASZATQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
M-hydroxybenzoic acid ester
O-glycosyl compound
O-methoxybenzoic acid or derivatives
Benzoate ester
Benzyloxycarbonyl
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid or derivatives
4-alkoxyphenol
Anisole
Methoxybenzene
Benzoyl
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Alcohol
Primary alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031704

Chemspider ID

65047902

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004677

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Curculigoside C (NP0138755)

MOL for NP0138755 (Curculigoside C)

3D MOL for NP0138755 (Curculigoside C)

3D SDF for NP0138755 (Curculigoside C)

3D-SDF for NP0138755 (Curculigoside C)

PDB for NP0138755 (Curculigoside C)

3D PDB for NP0138755 (Curculigoside C)

SMILES for NP0138755 (Curculigoside C)

INCHI for NP0138755 (Curculigoside C)

Structure for NP0138755 (Curculigoside C)

3D Structure for NP0138755 (Curculigoside C)