NP-MRD: Showing NP-Card for dianthosaponin C (NP0040698)

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Record Information

Version

2.0

Created at

2021-06-20 22:47:25 UTC

Updated at

2021-06-30 00:14:45 UTC

NP-MRD ID

NP0040698

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dianthosaponin C

Provided By

JEOL Database JEOL Logo

Description

dianthosaponin C is found in Dianthus japonicus. dianthosaponin C was first documented in 2011 (Nakano, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100473D          

 99104  0  0  0  0            999 V2000
    4.9240   -2.1972   -5.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.6793   -5.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3020   -0.4444   -7.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    0.0730   -5.6827 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3567    0.6693   -3.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2132    2.1653   -3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    2.7537   -4.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    2.8667   -3.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190   -0.0949   -3.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6211   -0.1481   -5.0032 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.2912   -0.8365    6.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100473D          

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 25 75  1  1  0  0  0
 27 77  1  6  0  0  0
 28 78  1  0  0  0  0
 29 79  1  1  0  0  0
 30 80  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 71  1  6  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 36 85  1  6  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 15 63  1  6  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
 44 98  1  6  0  0  0
 10 57  1  1  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
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 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
 42 93  1  0  0  0  0
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 42 95  1  0  0  0  0
 35 84  1  0  0  0  0
  9 56  1  0  0  0  0
 45 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[H])[C@]([H])(O[H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O10/c1-30(2)13-14-35(29(42)43)19(15-30)18-7-8-21-31(3)11-10-24(45-27-26(39)25(38)20(36)17-44-27)34(6,28(40)41)22(31)9-12-32(21,4)33(18,5)16-23(35)37/h7,19-27,36-39H,8-17H2,1-6H3,(H,40,41)(H,42,43)/t19-,20+,21-,22-,23-,24+,25+,26-,27+,31-,32-,33-,34+,35-/m1/s1

> <INCHI_KEY>
CFAJIMXUZRPYDP-MXNNAMMBSA-N

> <FORMULA>
C35H54O10

> <MOLECULAR_WEIGHT>
634.807

> <EXACT_MASS>
634.371697939

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.72564089541716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.415214261666665

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.758792037266467

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.074448534897299

> <JCHEM_PKA_STRONGEST_BASIC>
-3.057967163894687

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
163.30800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    4.9240   -2.1972   -5.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.6793   -5.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3020   -0.4444   -7.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    0.0730   -5.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547    0.0845   -4.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    0.6693   -3.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2132    2.1653   -3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    2.7537   -4.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    2.8667   -3.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190   -0.0949   -3.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6211   -0.1481   -5.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    0.3494   -2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    0.6736   -2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045    1.0470   -2.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    0.7606   -0.5768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4929    1.1749    0.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8744    2.6706    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9005    0.4059    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5817    0.1691    3.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358   -0.9763    3.3328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8039   -0.5623    3.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3497   -0.1407    4.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1572   -3.1611    6.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1333   -2.7615    4.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7973    0.0778    4.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -1.1269    4.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1029    0.7678    1.8359 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2101    1.4576    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    0.9841    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    1.2207   -0.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3541    2.7473   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    0.3700   -1.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3256   -1.1145   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    0.9934   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    0.5455   -1.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2680   -0.7535   -1.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9950   -2.7399   -5.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -0.9626   -7.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.6216   -7.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -0.8102   -8.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600   -0.3755   -6.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598    1.1090   -6.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7049   -0.9389   -3.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1083    3.7819   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009   -1.1450   -3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3217    0.8515   -5.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.6836   -4.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    2.1022   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7309   -0.3345   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4690    1.1958    3.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2933    1.4640    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    2.9833   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    3.1388    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0
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 15 14  1  0
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 36 85  1  6
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 38 88  1  0
 38 89  1  0
 15 63  1  6
 13 60  1  0
 14 61  1  0
 14 62  1  0
 43 96  1  0
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 44 98  1  6
 10 57  1  1
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  5 55  1  0
  4 52  1  0
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 11 58  1  0
 11 59  1  0
 17 64  1  0
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 40 90  1  0
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 40 92  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
 42 93  1  0
 42 94  1  0
 42 95  1  0
 35 84  1  0
  9 56  1  0
 45 99  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.924  -2.197  -5.750  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.731  -0.679  -5.941  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.302  -0.444  -7.403  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.049   0.073  -5.683  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.455   0.085  -4.208  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.357   0.669  -3.282  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.213   2.165  -3.602  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.226   2.754  -4.010  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.350   2.867  -3.409  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.019  -0.095  -3.502  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.621  -0.148  -5.003  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.910   0.349  -2.521  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.670   0.674  -2.941  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.504   1.047  -2.075  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.725   0.761  -0.577  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.493   1.175   0.368  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.874   2.671   0.234  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.746   0.343  -0.046  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.901   0.406   0.953  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.469   0.005   2.364  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.582   0.169   3.252  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.436  -0.976   3.333  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.804  -0.562   3.225  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.350  -0.141   4.473  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.463  -1.316   5.450  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.291  -0.837   6.790  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.416  -2.397   5.146  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.157  -3.161   6.337  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.131  -1.742   4.645  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.133  -2.761   4.460  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.257   0.832   2.896  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.684   2.254   3.306  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.797   0.078   4.155  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.896  -1.127   4.352  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.207   0.852   5.086  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.103   0.768   1.836  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.210   1.458   2.259  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.369   0.984   1.379  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.171   1.221  -0.144  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.354   2.747  -0.402  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.274   0.370  -1.016  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.326  -1.115  -0.540  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.696   0.993  -0.822  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.792   0.546  -1.798  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.268  -0.754  -1.437  0.00  0.00           O+0
HETATM   46  H   UNK     0       5.691  -2.583  -6.431  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.231  -2.459  -4.733  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.995  -2.740  -5.959  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.363  -0.963  -7.628  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.150   0.622  -7.607  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.062  -0.810  -8.102  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.860  -0.376  -6.271  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.960   1.109  -6.035  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.705  -0.939  -3.906  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.386   0.656  -4.109  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.108   3.782  -3.666  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.201  -1.145  -3.244  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.735  -0.787  -5.122  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.322   0.852  -5.341  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.430   0.684  -4.001  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.291   2.102  -2.264  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.363   0.480  -2.430  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.731  -0.335  -0.502  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.761   3.042  -0.786  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.922   2.862   0.476  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.298   3.323   0.890  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.119   0.677  -1.022  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.464  -0.711  -0.167  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.697  -0.267   0.610  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.371   1.395   0.964  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.182  -1.055   2.326  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.265  -1.638   2.475  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.346   0.274   4.284  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.747   0.679   4.884  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.462  -1.763   5.400  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.027  -1.631   7.301  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.794  -3.096   4.390  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.346  -3.670   6.128  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.735  -1.068   5.415  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.269  -2.296   4.397  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.282   2.239   4.226  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.299   2.747   2.552  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.820   2.896   3.507  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.033   0.241   5.814  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.149  -0.306   1.783  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.133   2.547   2.237  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.469   1.196   3.289  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.491  -0.083   1.590  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.293   1.464   1.723  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.453   2.983  -1.466  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.242   3.139   0.107  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.533   3.348  -0.020  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.830  -1.777  -1.247  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.334  -1.551  -0.400  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.866  -1.214   0.407  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.036   0.802   0.204  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.650   2.079  -0.931  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.656   1.198  -1.619  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.733  -1.435  -1.871  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4   11    1    3                                             
CONECT    3    2   49   50   51                                             
CONECT    4    5    2   52   53                                             
CONECT    5    6    4   54   55                                             
CONECT    6   44   10    5    7                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   56                                                       
CONECT   10   12    6   11   57                                             
CONECT   11    2   10   58   59                                             
CONECT   12   13   41   10                                                  
CONECT   13   12   14   60                                                  
CONECT   14   13   15   61   62                                             
CONECT   15   16   39   14   63                                             
CONECT   16   18   36   17   15                                             
CONECT   17   16   64   65   66                                             
CONECT   18   19   16   67   68                                             
CONECT   19   18   20   69   70                                             
CONECT   20   31   21   19   71                                             
CONECT   21   20   22                                                       
CONECT   22   29   23   21   72                                             
CONECT   23   24   22                                                       
CONECT   24   25   23   73   74                                             
CONECT   25   27   24   26   75                                             
CONECT   26   25   76                                                       
CONECT   27   29   25   28   77                                             
CONECT   28   27   78                                                       
CONECT   29   22   27   30   79                                             
CONECT   30   29   80                                                       
CONECT   31   20   36   32   33                                             
CONECT   32   31   81   82   83                                             
CONECT   33   31   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   84                                                       
CONECT   36   31   16   37   85                                             
CONECT   37   36   38   86   87                                             
CONECT   38   37   39   88   89                                             
CONECT   39   41   40   38   15                                             
CONECT   40   39   90   91   92                                             
CONECT   41   39   12   43   42                                             
CONECT   42   41   93   94   95                                             
CONECT   43   41   44   96   97                                             
CONECT   44   43    6   45   98                                             
CONECT   45   44   99                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
    4.9240   -2.1972   -5.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -0.6793   -5.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3020   -0.4444   -7.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    0.0730   -5.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547    0.0845   -4.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    0.6693   -3.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2132    2.1653   -3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    2.7537   -4.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    2.8667   -3.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190   -0.0949   -3.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6211   -0.1481   -5.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    0.3494   -2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    0.6736   -2.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045    1.0470   -2.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    0.7606   -0.5768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4929    1.1749    0.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8744    2.6706    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    0.3432   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    0.4059    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    0.0050    2.3641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5817    0.1691    3.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358   -0.9763    3.3328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8039   -0.5623    3.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3497   -0.1407    4.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4628   -1.3164    5.4497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2912   -0.8365    6.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164   -2.3967    5.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1572   -3.1611    6.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -1.7422    4.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1333   -2.7615    4.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    0.8316    2.8957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6839    2.2539    3.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    0.0778    4.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -1.1269    4.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.8515    5.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029    0.7678    1.8359 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2101    1.4576    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    0.9841    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    1.2207   -0.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3541    2.7473   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    0.3700   -1.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3256   -1.1145   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    0.9934   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    0.5455   -1.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2680   -0.7535   -1.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -2.5830   -6.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -2.4587   -4.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950   -2.7399   -5.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -0.9626   -7.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.6216   -7.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -0.8102   -8.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600   -0.3755   -6.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598    1.1090   -6.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7049   -0.9389   -3.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    0.6559   -4.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    3.7819   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009   -1.1450   -3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -0.7868   -5.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    0.8515   -5.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.6836   -4.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    2.1022   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    0.4796   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309   -0.3345   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605    3.0425   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    2.8616    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    3.3233    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.6766   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -0.7111   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967   -0.2672    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    1.3946    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -1.0553    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648   -1.6380    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3458    0.2740    4.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475    0.6791    4.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4620   -1.7633    5.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268   -1.6309    7.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940   -3.0960    4.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463   -3.6704    6.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345   -1.0677    5.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -2.2955    4.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    2.2389    4.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    2.7466    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203    2.8960    3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    0.2409    5.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -0.3056    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    2.5475    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    1.1958    3.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.0826    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    1.4640    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    2.9833   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    3.1388    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    3.3477   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -1.7769   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -1.5509   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662   -1.2140    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358    0.8022    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    2.0794   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    1.1975   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329   -1.4350   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 41  1  0
 12 13  2  0
 13 14  1  0
 12 41  1  0
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 27 25  1  0
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 19 18  1  0
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 16 18  1  0
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  2  1  1  6
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  3 49  1  0
  3 50  1  0
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 35 84  1  0
  9 56  1  0
 45 99  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₀

Average Mass

634.8070 Da

Monoisotopic Mass

634.37170 Da

IUPAC Name

(3S,4S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

Traditional Name

(3S,4S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[H])[C@]([H])(O[H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C35H54O10/c1-30(2)13-14-35(29(42)43)19(15-30)18-7-8-21-31(3)11-10-24(45-27-26(39)25(38)20(36)17-44-27)34(6,28(40)41)22(31)9-12-32(21,4)33(18,5)16-23(35)37/h7,19-27,36-39H,8-17H2,1-6H3,(H,40,41)(H,42,43)/t19-,20+,21-,22-,23-,24+,25+,26-,27+,31-,32-,33-,34+,35-/m1/s1

InChI Key

CFAJIMXUZRPYDP-MXNNAMMBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Dianthus japonicus	JEOL database	Nakano, T., et al, Chem. Pharm. Bull. 59, 1141 (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	3.02	ALOGPS
logP	3.42	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	163.31 m³·mol⁻¹	ChemAxon
Polarizability	69.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Nakano, T., et al. (2011). Nakano, T., et al, Chem. Pharm. Bull. 59, 1141 (2011). Chem. Pharm. Bull..

Showing NP-Card for dianthosaponin C (NP0040698)

MOL for NP0040698 (dianthosaponin C)

3D MOL for NP0040698 (dianthosaponin C)

3D SDF for NP0040698 (dianthosaponin C)

3D-SDF for NP0040698 (dianthosaponin C)

PDB for NP0040698 (dianthosaponin C)

3D PDB for NP0040698 (dianthosaponin C)

SMILES for NP0040698 (dianthosaponin C)

INCHI for NP0040698 (dianthosaponin C)

Structure for NP0040698 (dianthosaponin C)

3D Structure for NP0040698 (dianthosaponin C)