NP-MRD: Showing NP-Card for saccharumoside C (NP0036377)

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Record Information

Version

2.0

Created at

2021-06-20 19:33:59 UTC

Updated at

2021-06-30 00:08:00 UTC

NP-MRD ID

NP0036377

Secondary Accession Numbers

None

Natural Product Identification

Common Name

saccharumoside C

Provided By

JEOL Database JEOL Logo

Description

saccharumoside C is found in Acer saccharum. saccharumoside C was first documented in 2011 (Yuan, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121343D          

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M  END

     RDKit          3D

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  Mrv1652306202121343D          

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   -2.2353   -3.6923   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -3.3769   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    0.1282   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    0.9987   -3.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    0.1706   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    0.6818   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    2.0585   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    1.2394   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    2.2032    3.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    0.7792    3.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.0382    4.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    0.5205    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.9678    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    2.2715    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -1.1532    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -1.6799    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    2.8969   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715    1.6328   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.1383   -5.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474    3.1085   -6.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    3.8182   -4.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    3.2096   -5.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    4.2675   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    3.5937   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    0.2296    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 31  5  2  0  0  0  0
 13 12  1  0  0  0  0
 29 30  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  3  1  0  0  0  0
  7 29  1  0  0  0  0
 17 21  1  0  0  0  0
 21 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 21 22  1  0  0  0  0
  3  2  1  0  0  0  0
 17 19  1  0  0  0  0
 30 31  1  0  0  0  0
 19 20  1  0  0  0  0
 14 13  1  0  0  0  0
  7  8  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
  9 27  1  0  0  0  0
 31 32  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
  6 36  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
  9 37  1  6  0  0  0
 23 50  1  1  0  0  0
 24 51  1  0  0  0  0
 25 52  1  6  0  0  0
 26 53  1  0  0  0  0
 27 54  1  1  0  0  0
 28 55  1  0  0  0  0
 11 38  1  6  0  0  0
 21 48  1  1  0  0  0
 14 41  1  6  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 44  1  0  0  0  0
 22 49  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036377

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O13/c1-28-16(26)9-4-8(2-3-10(9)21)31-17-14(24)13(23)12(22)11(32-17)5-29-18-15(25)19(27,6-20)7-30-18/h2-4,11-15,17-18,20-25,27H,5-7H2,1H3/t11-,12-,13+,14-,15+,17-,18-,19+/m1/s1

> <INCHI_KEY>
NIVUGFISTDXAKA-OZXCRYLPSA-N

> <FORMULA>
C19H26O13

> <MOLECULAR_WEIGHT>
462.404

> <EXACT_MASS>
462.137340897

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.992907951267064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 5-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxybenzoate

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-1.5249750166666662

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.708507156345929

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.013271905932045

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
100.85970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
   -2.8225   -3.1328   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -1.7404   -2.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -0.9307   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081   -1.2855   -0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    0.5014   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    0.8908   -2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    2.2452   -2.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    2.7312   -3.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    1.9959   -3.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1062    1.9086   -2.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    1.1864   -2.2383 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8963    1.0772   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.1477   -0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343    0.7338    0.6630 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4640    1.6827    1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    1.3029    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968    0.3939    2.6013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5923   -0.4986    3.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    1.1895    2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    1.8062    3.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   -0.3659    1.4122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7421   -1.0081    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    1.9154   -3.1480 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5714    1.1827   -3.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    2.1043   -4.5417 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6476    2.8933   -5.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    2.7801   -4.4607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8264    2.8409   -5.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    3.2123   -1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    2.8360   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    1.4864   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    1.2060    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -3.4202   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -3.6923   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -3.3769   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    0.1282   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    0.9987   -3.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    0.1706   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    0.6818   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    2.0585   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    1.2394   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    2.2032    3.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    0.7792    3.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.0382    4.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    0.5205    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.9678    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    2.2715    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -1.1532    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -1.6799    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    2.8969   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715    1.6328   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.1383   -5.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474    3.1085   -6.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    3.8182   -4.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    3.2096   -5.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    4.2675   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    3.5937   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    0.2296    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 25  1  0
 25 23  1  0
 23 11  1  0
 11 10  1  0
 10  9  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 31  5  2  0
 13 12  1  0
 29 30  2  0
  5  6  1  0
  6  7  2  0
  5  3  1  0
  7 29  1  0
 17 21  1  0
 21 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 21 22  1  0
  3  2  1  0
 17 19  1  0
 30 31  1  0
 19 20  1  0
 14 13  1  0
  7  8  1  0
  3  4  2  0
  2  1  1  0
  9 27  1  0
 31 32  1  0
 11 12  1  0
  9  8  1  0
 29 56  1  0
 30 57  1  0
  6 36  1  0
 12 39  1  0
 12 40  1  0
  9 37  1  6
 23 50  1  1
 24 51  1  0
 25 52  1  6
 26 53  1  0
 27 54  1  1
 28 55  1  0
 11 38  1  6
 21 48  1  1
 14 41  1  6
 16 42  1  0
 16 43  1  0
 18 44  1  0
 22 49  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 32 58  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.822  -3.133  -1.814  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.598  -1.740  -2.037  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.244  -0.931  -1.165  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.008  -1.286  -0.276  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.954   0.501  -1.427  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.946   0.891  -2.324  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.699   2.245  -2.555  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.756   2.731  -3.419  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.479   1.996  -3.491  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.106   1.909  -2.211  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.349   1.186  -2.238  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.896   1.077  -0.803  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.142   0.148  -0.015  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.034   0.734   0.663  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.464   1.683   1.659  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.884   1.303   2.918  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.297   0.394   2.601  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.592  -0.499   3.682  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.572   1.190   2.279  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.042   1.806   3.484  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.267  -0.366   1.412  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.742  -1.008   0.634  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.351   1.915  -3.148  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.571   1.183  -3.273  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.748   2.104  -4.542  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.648   2.893  -5.338  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.383   2.780  -4.461  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.826   2.841  -5.784  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.477   3.212  -1.917  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.468   2.836  -1.011  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.699   1.486  -0.760  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.670   1.206   0.165  0.00  0.00           O+0
HETATM   33  H   UNK     0      -2.490  -3.420  -0.812  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.235  -3.692  -2.547  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.880  -3.377  -1.956  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.367   0.128  -2.833  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.285   0.999  -3.906  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.154   0.171  -2.607  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.917   0.682  -0.827  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.933   2.059  -0.316  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.373   1.239  -0.045  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.607   2.203   3.474  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.650   0.779   3.503  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.115   0.038   4.314  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.369   0.521   1.941  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.404   1.968   1.528  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.866   2.272   3.246  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.957  -1.153   1.743  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.135  -1.680   1.224  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.603   2.897  -2.726  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.072   1.633  -3.984  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.671   1.138  -5.056  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.147   3.108  -6.151  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.500   3.818  -4.125  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.073   3.210  -5.681  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.299   4.268  -2.110  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.058   3.594  -0.502  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.738   0.230   0.262  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   31    6    3                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6   29    8                                                  
CONECT    8    7    9                                                       
CONECT    9   10   27    8   37                                             
CONECT   10   11    9                                                       
CONECT   11   23   10   12   38                                             
CONECT   12   13   11   39   40                                             
CONECT   13   12   14                                                       
CONECT   14   21   15   13   41                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   42   43                                             
CONECT   17   21   16   18   19                                             
CONECT   18   17   44                                                       
CONECT   19   17   20   45   46                                             
CONECT   20   19   47                                                       
CONECT   21   17   14   22   48                                             
CONECT   22   21   49                                                       
CONECT   23   25   11   24   50                                             
CONECT   24   23   51                                                       
CONECT   25   27   23   26   52                                             
CONECT   26   25   53                                                       
CONECT   27   25   28    9   54                                             
CONECT   28   27   55                                                       
CONECT   29   30    7   56                                                  
CONECT   30   29   31   57                                                  
CONECT   31    5   30   32                                                  
CONECT   32   31   58                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    6                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   32                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

RDKit          3D

58 60  0  0  0  0  0  0  0  0999 V2000
   -2.8225   -3.1328   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -1.7404   -2.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443   -0.9307   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081   -1.2855   -0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    0.5014   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    0.8908   -2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    2.2452   -2.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    2.7312   -3.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    1.9959   -3.4911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1062    1.9086   -2.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    1.1864   -2.2383 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8963    1.0772   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.1477   -0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343    0.7338    0.6630 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4640    1.6827    1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    1.3029    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968    0.3939    2.6013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5923   -0.4986    3.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    1.1895    2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    1.8062    3.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   -0.3659    1.4122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7421   -1.0081    0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    1.9154   -3.1480 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5714    1.1827   -3.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    2.1043   -4.5417 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6476    2.8933   -5.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    2.7801   -4.4607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8264    2.8409   -5.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    3.2123   -1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    2.8360   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    1.4864   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    1.2060    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -3.4202   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -3.6923   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -3.3769   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    0.1282   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    0.9987   -3.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    0.1706   -2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    0.6818   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    2.0585   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729    1.2394   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    2.2032    3.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    0.7792    3.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.0382    4.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690    0.5205    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.9678    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    2.2715    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -1.1532    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -1.6799    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    2.8969   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715    1.6328   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.1383   -5.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474    3.1085   -6.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    3.8182   -4.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    3.2096   -5.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    4.2675   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    3.5937   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7378    0.2296    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 25  1  0
 25 23  1  0
 23 11  1  0
 11 10  1  0
 10  9  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 31  5  2  0
 13 12  1  0
 29 30  2  0
  5  6  1  0
  6  7  2  0
  5  3  1  0
  7 29  1  0
 17 21  1  0
 21 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 21 22  1  0
  3  2  1  0
 17 19  1  0
 30 31  1  0
 19 20  1  0
 14 13  1  0
  7  8  1  0
  3  4  2  0
  2  1  1  0
  9 27  1  0
 31 32  1  0
 11 12  1  0
  9  8  1  0
 29 56  1  0
 30 57  1  0
  6 36  1  0
 12 39  1  0
 12 40  1  0
  9 37  1  6
 23 50  1  1
 24 51  1  0
 25 52  1  6
 26 53  1  0
 27 54  1  1
 28 55  1  0
 11 38  1  6
 21 48  1  1
 14 41  1  6
 16 42  1  0
 16 43  1  0
 18 44  1  0
 22 49  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 32 58  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₁₃

Average Mass

462.4040 Da

Monoisotopic Mass

462.13734 Da

IUPAC Name

methyl 5-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxybenzoate

Traditional Name

methyl 5-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C19H26O13/c1-28-16(26)9-4-8(2-3-10(9)21)31-17-14(24)13(23)12(22)11(32-17)5-29-18-15(25)19(27,6-20)7-30-18/h2-4,11-15,17-18,20-25,27H,5-7H2,1H3/t11-,12-,13+,14-,15+,17-,18-,19+/m1/s1

InChI Key

NIVUGFISTDXAKA-OZXCRYLPSA-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 saccharum	JEOL database	Yuan, T., et al, J. Nat. Prod. 74, 2472 (2011)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-1.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	10.01	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.86 m³·mol⁻¹	ChemAxon
Polarizability	42.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Yuan, T., et al. (2011). Yuan, T., et al, J. Nat. Prod. 74, 2472 (2011). J. Nat. Prod..

Showing NP-Card for saccharumoside C (NP0036377)

MOL for NP0036377 (saccharumoside C)

3D MOL for NP0036377 (saccharumoside C)

3D SDF for NP0036377 (saccharumoside C)

3D-SDF for NP0036377 (saccharumoside C)

PDB for NP0036377 (saccharumoside C)

3D PDB for NP0036377 (saccharumoside C)

SMILES for NP0036377 (saccharumoside C)

INCHI for NP0036377 (saccharumoside C)

Structure for NP0036377 (saccharumoside C)

3D Structure for NP0036377 (saccharumoside C)