NP-MRD: Showing NP-Card for (+)-12-carboxy-11Z-sarcophytoxide (NP0035099)

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Record Information

Version

1.0

Created at

2021-06-20 18:38:24 UTC

Updated at

2021-06-30 00:05:53 UTC

NP-MRD ID

NP0035099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-12-carboxy-11Z-sarcophytoxide

Provided By

JEOL Database JEOL Logo

Description

(+)-12-carboxy-11Z-sarcophytoxide is found in Sarcophyton ehrenbergi. It was first documented in 2010 (Cheng, S. -Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120383D          

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M  END

     RDKit          3D

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  Mrv1652306202120383D          

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   -1.2646    2.5321   -4.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    2.5137   -4.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    3.6435   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    3.0321   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.0740   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    1.9362    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    3.3662    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 21 22  1  0  0  0  0
 19 20  1  0  0  0  0
 22  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
 11 10  1  0  0  0  0
 10  6  2  0  0  0  0
  3  2  2  0  0  0  0
  2 24  1  0  0  0  0
 24 23  1  0  0  0  0
 22 23  1  0  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 21 19  2  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
  7  8  2  0  0  0  0
 13 12  1  0  0  0  0
  7  9  1  0  0  0  0
 16 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  0  0  0  0
 22 50  1  6  0  0  0
 13 15  1  0  0  0  0
 16 41  1  1  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
 21 49  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 10 33  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  9 32  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])/C([H])([H])C([H])([H])[C@@]2(O[C@@]2([H])C([H])([H])C([H])([H])\C(=C([H])/[C@]2([H])OC([H])([H])C(=C2C([H])([H])C\1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-13-6-9-18-20(3,24-18)10-4-5-15(19(21)22)7-8-16-14(2)12-23-17(16)11-13/h5,11,17-18H,4,6-10,12H2,1-3H3,(H,21,22)/b13-11-,15-5+/t17-,18-,20-/m0/s1

> <INCHI_KEY>
MRNXBWBKOQQJNE-XJKNJXETSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.465896352700405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2Z,6S,8S,11E)-3,8,16-trimethyl-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,11,15-triene-12-carboxylic acid

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.534589605999999

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.781520122752657

> <JCHEM_PKA_STRONGEST_BASIC>
-3.926665632503077

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
94.99520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2Z,6S,8S,11E)-3,8,16-trimethyl-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,11,15-triene-12-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.0108    2.6586    3.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    2.1361    2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.4552    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    1.0039    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -0.3331    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.8688    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -0.4093    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.4026    2.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274   -0.9735    1.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -1.7105   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -2.2099   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -1.8576   -2.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -1.8514   -3.4832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0735   -3.1513   -3.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -1.1331   -4.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -0.5077   -3.6923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4758   -0.3512   -4.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    0.1532   -2.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    1.5780   -2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    2.6245   -3.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    1.9664   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    1.1489    0.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7914    1.5473    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    2.3186    2.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    2.2197    4.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895    3.7462    3.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.4284    3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    0.9186   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    1.7664    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -0.2190    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -1.0682    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -0.5715    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -2.0677   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -3.2986   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -1.8041   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -2.5784   -3.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.8739   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -3.1879   -4.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -3.9883   -3.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -3.3123   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997    0.3832   -3.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    0.3318   -4.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067   -1.3015   -4.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    0.1085   -3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -0.5520   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    2.5321   -4.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    2.5137   -4.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    3.6435   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    3.0321   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.0740   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    1.9362    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    3.3662    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 21 22  1  0
 19 20  1  0
 22  3  1  0
  5  4  1  0
  4  3  1  0
  5  6  1  0
 11 10  1  0
 10  6  2  0
  3  2  2  0
  2 24  1  0
 24 23  1  0
 22 23  1  0
 17 16  1  0
  2  1  1  0
 21 19  2  0
  6  7  1  0
 11 12  1  0
  7  8  2  0
 13 12  1  0
  7  9  1  0
 16 13  1  0
 13 14  1  6
 15 16  1  0
 22 50  1  6
 13 15  1  0
 16 41  1  1
  4 28  1  0
  4 29  1  0
 21 49  1  0
 18 44  1  0
 18 45  1  0
 17 42  1  0
 17 43  1  0
  5 30  1  0
  5 31  1  0
 11 34  1  0
 11 35  1  0
 10 33  1  0
 12 36  1  0
 12 37  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 24 51  1  0
 24 52  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  9 32  1  0
 14 38  1  0
 14 39  1  0
 14 40  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       0.011   2.659   3.166  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.825   2.136   2.054  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.464   1.455   0.961  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.906   1.004   0.561  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.263  -0.333   1.221  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.592  -0.869   0.742  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.767  -0.409   1.530  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.732   0.403   2.438  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.927  -0.974   1.157  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.745  -1.710  -0.303  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.654  -2.210  -1.210  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.934  -1.858  -2.675  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.661  -1.851  -3.483  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.074  -3.151  -3.614  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.757  -1.133  -4.722  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.026  -0.508  -3.692  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.476  -0.351  -4.028  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.299   0.153  -2.832  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.004   1.578  -2.396  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.100   2.624  -3.481  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.742   1.966  -1.129  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.673   1.149   0.132  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.791   1.547   0.953  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.300   2.319   2.061  0.00  0.00           C+0
HETATM   25  H   UNK     0      -0.306   2.220   4.118  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.090   3.746   3.237  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.072   2.428   3.032  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.959   0.919  -0.531  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.646   1.766   0.836  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.280  -0.219   2.313  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.469  -1.068   1.043  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.584  -0.572   1.763  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.742  -2.068  -0.562  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.576  -3.299  -1.103  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.679  -1.804  -0.924  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.641  -2.578  -3.103  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.418  -0.874  -2.741  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.698  -3.188  -4.512  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.630  -3.988  -3.678  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.717  -3.312  -2.743  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.400   0.383  -3.247  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.575   0.332  -4.879  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.907  -1.302  -4.360  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.361   0.109  -3.107  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.170  -0.552  -2.005  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.265   2.532  -4.182  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.039   2.514  -4.034  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.079   3.644  -3.080  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.596   3.032  -0.950  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.761   0.074  -0.041  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.760   1.936   2.976  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.582   3.366   1.918  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3   24    1                                                  
CONECT    3   22    4    2                                                  
CONECT    4    5    3   28   29                                             
CONECT    5    4    6   30   31                                             
CONECT    6    5   10    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   32                                                       
CONECT   10   11    6   33                                                  
CONECT   11   10   12   34   35                                             
CONECT   12   11   13   36   37                                             
CONECT   13   12   16   14   15                                             
CONECT   14   13   38   39   40                                             
CONECT   15   16   13                                                       
CONECT   16   17   13   15   41                                             
CONECT   17   18   16   42   43                                             
CONECT   18   19   17   44   45                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   46   47   48                                             
CONECT   21   22   19   49                                                  
CONECT   22   21    3   23   50                                             
CONECT   23   24   22                                                       
CONECT   24    2   23   51   52                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
    0.0108    2.6586    3.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    2.1361    2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.4552    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    1.0039    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -0.3331    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.8688    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -0.4093    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.4026    2.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274   -0.9735    1.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -1.7105   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9338   -1.8576   -2.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -1.8514   -3.4832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0735   -3.1513   -3.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -1.1331   -4.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4758   -0.3512   -4.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    0.1532   -2.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    1.5780   -2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    2.6245   -3.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    1.9664   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    1.1489    0.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7914    1.5473    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    2.3186    2.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    2.2197    4.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895    3.7462    3.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.4284    3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    0.9186   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    1.7664    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -0.2190    2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -1.0682    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -0.5715    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -2.0677   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -3.2986   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -1.8041   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -2.5784   -3.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.8739   -2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -3.1879   -4.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -3.9883   -3.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -3.3123   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997    0.3832   -3.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9067   -1.3015   -4.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    0.1085   -3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -0.5520   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    2.5321   -4.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    2.5137   -4.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    3.6435   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    3.0321   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.0740   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    1.9362    2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    3.3662    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 17  1  0
 21 22  1  0
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  5  4  1  0
  4  3  1  0
  5  6  1  0
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  3  2  2  0
  2 24  1  0
 24 23  1  0
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  2  1  1  0
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  6  7  1  0
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  7  8  2  0
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  7  9  1  0
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 15 16  1  0
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 13 15  1  0
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  4 28  1  0
  4 29  1  0
 21 49  1  0
 18 44  1  0
 18 45  1  0
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  5 30  1  0
  5 31  1  0
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 10 33  1  0
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 24 51  1  0
 24 52  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  9 32  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₄

Average Mass

332.4400 Da

Monoisotopic Mass

332.19876 Da

IUPAC Name

(1S,2Z,6S,8S,11E)-3,8,16-trimethyl-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,11,15-triene-12-carboxylic acid

Traditional Name

(1S,2Z,6S,8S,11E)-3,8,16-trimethyl-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,11,15-triene-12-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])/C([H])([H])C([H])([H])[C@@]2(O[C@@]2([H])C([H])([H])C([H])([H])\C(=C([H])/[C@]2([H])OC([H])([H])C(=C2C([H])([H])C\1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H28O4/c1-13-6-9-18-20(3,24-18)10-4-5-15(19(21)22)7-8-16-14(2)12-23-17(16)11-13/h5,11,17-18H,4,6-10,12H2,1-3H3,(H,21,22)/b13-11-,15-5+/t17-,18-,20-/m0/s1

InChI Key

MRNXBWBKOQQJNE-XJKNJXETSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Sarcophyton ehrenbergi	JEOL database	Cheng, S. -Y., et al, J. Nat. Prod. 73, 197 (2010)

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	3.33	ALOGPS
logP	3.53	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.78	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95 m³·mol⁻¹	ChemAxon
Polarizability	37.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Cheng, S. -Y., et al. (2010). Cheng, S. -Y., et al, J. Nat. Prod. 73, 197 (2010). J. Nat. Prod..

Showing NP-Card for (+)-12-carboxy-11Z-sarcophytoxide (NP0035099)

MOL for NP0035099 ((+)-12-carboxy-11Z-sarcophytoxide)

3D MOL for NP0035099 ((+)-12-carboxy-11Z-sarcophytoxide)

3D SDF for NP0035099 ((+)-12-carboxy-11Z-sarcophytoxide)

3D-SDF for NP0035099 ((+)-12-carboxy-11Z-sarcophytoxide)

PDB for NP0035099 ((+)-12-carboxy-11Z-sarcophytoxide)

3D PDB for NP0035099 ((+)-12-carboxy-11Z-sarcophytoxide)

SMILES for NP0035099 ((+)-12-carboxy-11Z-sarcophytoxide)

INCHI for NP0035099 ((+)-12-carboxy-11Z-sarcophytoxide)

Structure for NP0035099 ((+)-12-carboxy-11Z-sarcophytoxide)

3D Structure for NP0035099 ((+)-12-carboxy-11Z-sarcophytoxide)