NP-MRD: Showing NP-Card for 4-deacetoxyl-12-O-deacetylclavulone I (NP0027130)

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Record Information

Version

2.0

Created at

2021-06-19 18:50:22 UTC

Updated at

2021-06-29 23:53:04 UTC

NP-MRD ID

NP0027130

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-deacetoxyl-12-O-deacetylclavulone I

Provided By

JEOL Database JEOL Logo

Description

4-deacetoxyl-12-O-deacetylclavulone I is found in Clavularia viridis. 4-deacetoxyl-12-O-deacetylclavulone I was first documented in 2004 (Shen, Y.-C., et al.). Based on a literature review very few articles have been published on CHEMBL462904.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120503D          

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     RDKit          3D

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  Mrv1652306192120503D          

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   -0.9170   -0.9359    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -2.6924   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -4.5386    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -6.2040    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -2.5581    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -0.3149    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.8377   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -1.5317    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    0.1241   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -1.1919   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -0.1492   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -3.0789   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.6116   -3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -0.5785   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -1.6178   -4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.1178   -4.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
 16 17  1  0  0  0  0
  5  4  1  0  0  0  0
 15 13  1  0  0  0  0
  4  3  1  0  0  0  0
 17 18  2  0  0  0  0
  3  2  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 12 11  2  0  0  0  0
 21 22  1  0  0  0  0
 19 20  1  0  0  0  0
 22 24  1  0  0  0  0
 11  9  1  0  0  0  0
 22 23  2  0  0  0  0
  9  8  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  1  6  0  0  0
  8  7  1  0  0  0  0
 24 25  1  0  0  0  0
 12 43  1  0  0  0  0
 11 42  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  7 38  1  0  0  0  0
  6 37  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 10 41  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027130

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-3-4-5-6-9-12-16-21(24)17-15-19(22)18(21)13-10-7-8-11-14-20(23)25-2/h7,9-10,12-13,15,17,24H,3-6,8,11,14,16H2,1-2H3/b10-7-,12-9-,18-13-/t21-/m0/s1

> <INCHI_KEY>
AWZZJUDSRONIBA-PNWWPXMXSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.01458360689759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (5Z)-7-[(1E,2S)-2-hydroxy-2-[(2Z)-oct-2-en-1-yl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.599651482333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.489918760504036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.459309534155534

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
104.5935

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5Z)-7-[(1E,2S)-2-hydroxy-2-[(2Z)-oct-2-en-1-yl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
   -4.2770    1.0958   -3.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    1.1823   -2.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    0.5243   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.2293   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033    0.6753    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -0.7344    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -1.8317    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6242   -2.8470    0.9018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8021   -2.3600   -0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -4.2660    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -5.1416    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -4.4018    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -4.8930    2.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8926   -2.1677    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8391   -0.1680   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -0.6702   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -1.0134   -1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -2.2678   -2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -2.0844   -2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -2.8450   -2.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -1.0068   -3.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -0.7704   -3.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    1.6778   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243    0.0581   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    1.4945   -4.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    2.2329   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    0.6871   -3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -0.5281   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    0.5369   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6004    1.3029    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    0.7775    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -0.8606    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -2.7664    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -2.3060    2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.9359    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -2.6924   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -4.5386    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -6.2040    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -2.5581    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -0.3149    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.8377   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -1.5317    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    0.1241   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -1.1919   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -0.1492   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -3.0789   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.6116   -3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -0.5785   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -1.6178   -4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.1178   -4.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
  7  6  2  0
  6  5  1  0
 16 17  1  0
  5  4  1  0
 15 13  1  0
  4  3  1  0
 17 18  2  0
  3  2  1  0
 13 12  1  0
  2  1  1  0
 18 19  1  0
 20 21  1  0
 12 11  2  0
 21 22  1  0
 19 20  1  0
 22 24  1  0
 11  9  1  0
 22 23  2  0
  9  8  1  0
 13 14  2  0
  9 15  1  0
  9 10  1  6
  8  7  1  0
 24 25  1  0
 12 43  1  0
 11 42  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
  8 39  1  0
  8 40  1  0
  7 38  1  0
  6 37  1  0
  5 35  1  0
  5 36  1  0
  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 21 51  1  0
 21 52  1  0
 10 41  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.277   1.096  -3.123  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.851   1.182  -2.601  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.662   0.524  -1.232  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.434   1.229  -0.112  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.103   0.675   1.279  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.587  -0.734   1.475  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.859  -1.832   1.743  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.360  -1.935   1.923  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.624  -2.847   0.902  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.802  -2.360  -0.422  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.118  -4.266   0.945  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.211  -5.142   1.392  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.034  -4.402   1.652  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.048  -4.893   2.110  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.838  -2.986   1.238  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.893  -2.168   1.100  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.829  -0.821   0.579  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.839  -0.168  -0.016  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.228  -0.670  -0.292  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.460  -1.013  -1.770  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.721  -2.268  -2.248  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.241  -2.084  -2.494  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.376  -2.845  -2.071  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.007  -1.007  -3.291  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.624  -0.770  -3.559  0.00  0.00           C+0
HETATM   26  H   UNK     0      -4.967   1.678  -2.505  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.624   0.058  -3.148  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.328   1.494  -4.141  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.542   2.233  -2.556  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.188   0.687  -3.320  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.962  -0.528  -1.294  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.592   0.537  -0.991  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.187   2.298  -0.123  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.513   1.151  -0.288  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.600   1.303   2.029  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.030   0.778   1.463  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.667  -0.861   1.391  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.405  -2.766   1.864  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.184  -2.306   2.942  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.917  -0.936   1.891  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.057  -2.692  -0.968  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.122  -4.539   0.648  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.309  -6.204   1.530  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.877  -2.558   1.353  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.866  -0.315   0.626  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.634   0.838  -0.384  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.490  -1.532   0.330  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.928   0.124  -0.004  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.535  -1.192  -1.900  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.213  -0.149  -2.398  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.853  -3.079  -1.523  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.157  -2.612  -3.193  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.083  -0.579  -2.628  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.186  -1.618  -4.095  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.548   0.118  -4.192  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1   29   30                                             
CONECT    3    4    2   31   32                                             
CONECT    4    5    3   33   34                                             
CONECT    5    6    4   35   36                                             
CONECT    6    7    5   37                                                  
CONECT    7    6    8   38                                                  
CONECT    8    9    7   39   40                                             
CONECT    9   11    8   15   10                                             
CONECT   10    9   41                                                       
CONECT   11   12    9   42                                                  
CONECT   12   13   11   43                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16   13    9                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18   45                                                  
CONECT   18   17   19   46                                                  
CONECT   19   18   20   47   48                                             
CONECT   20   21   19   49   50                                             
CONECT   21   20   22   51   52                                             
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   53   54   55                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

RDKit          3D

55 55  0  0  0  0  0  0  0  0999 V2000
   -4.2770    1.0958   -3.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514    1.1823   -2.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    0.5243   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.2293   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033    0.6753    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -0.7344    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -1.8317    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -1.9347    1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -2.8470    0.9018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8021   -2.3600   -0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -4.2660    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -5.1416    1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -4.4018    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -4.8930    2.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -2.9855    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -2.1677    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -0.8214    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -0.1680   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -0.6702   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -1.0134   -1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -2.2678   -2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -2.0844   -2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -2.8450   -2.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -1.0068   -3.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -0.7704   -3.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    1.6778   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6243    0.0581   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    1.4945   -4.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    2.2329   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    0.6871   -3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -0.5281   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    0.5369   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868    2.2982   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    1.1510   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    1.3029    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    0.7775    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -0.8606    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -2.7664    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -2.3060    2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -0.9359    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -2.6924   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -4.5386    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -6.2040    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -2.5581    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -0.3149    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.8377   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896   -1.5317    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    0.1241   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -1.1919   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -0.1492   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -3.0789   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -2.6116   -3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -0.5785   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -1.6178   -4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.1178   -4.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
  7  6  2  0
  6  5  1  0
 16 17  1  0
  5  4  1  0
 15 13  1  0
  4  3  1  0
 17 18  2  0
  3  2  1  0
 13 12  1  0
  2  1  1  0
 18 19  1  0
 20 21  1  0
 12 11  2  0
 21 22  1  0
 19 20  1  0
 22 24  1  0
 11  9  1  0
 22 23  2  0
  9  8  1  0
 13 14  2  0
  9 15  1  0
  9 10  1  6
  8  7  1  0
 24 25  1  0
 12 43  1  0
 11 42  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
  8 39  1  0
  8 40  1  0
  7 38  1  0
  6 37  1  0
  5 35  1  0
  5 36  1  0
  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 21 51  1  0
 21 52  1  0
 10 41  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₄

Average Mass

346.4670 Da

Monoisotopic Mass

346.21441 Da

IUPAC Name

methyl (5Z)-7-[(1E,2S)-2-hydroxy-2-[(2Z)-oct-2-en-1-yl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

Traditional Name

methyl (5Z)-7-[(1E,2S)-2-hydroxy-2-[(2Z)-oct-2-en-1-yl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H30O4/c1-3-4-5-6-9-12-16-21(24)17-15-19(22)18(21)13-10-7-8-11-14-20(23)25-2/h7,9-10,12-13,15,17,24H,3-6,8,11,14,16H2,1-2H3/b10-7-,12-9-,18-13-/t21-/m0/s1

InChI Key

AWZZJUDSRONIBA-PNWWPXMXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clavularia viridis	JEOL database	Shen, Y.-C., et al, J. Nat. Prod. 67, 542 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as clavulones and derivatives. These are ester derivatives of prostanoids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Clavulones and derivatives

Alternative Parents

Substituents

Clavulone
Fatty acid ester
Fatty acid methyl ester
Tertiary alcohol
Methyl ester
Carboxylic acid ester
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.59	ALOGPS
logP	4.6	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	104.59 m³·mol⁻¹	ChemAxon
Polarizability	39.01 Å³	ChemAxon
Number of Rings	1	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9523498

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11348560

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen, Y.-C., et al. (2004). Shen, Y.-C., et al, J. Nat. Prod. 67, 542 (2004). J. Nat. Prod..

Showing NP-Card for 4-deacetoxyl-12-O-deacetylclavulone I (NP0027130)

MOL for NP0027130 (4-deacetoxyl-12-O-deacetylclavulone I)

3D MOL for NP0027130 (4-deacetoxyl-12-O-deacetylclavulone I)

3D SDF for NP0027130 (4-deacetoxyl-12-O-deacetylclavulone I)

3D-SDF for NP0027130 (4-deacetoxyl-12-O-deacetylclavulone I)

PDB for NP0027130 (4-deacetoxyl-12-O-deacetylclavulone I)

3D PDB for NP0027130 (4-deacetoxyl-12-O-deacetylclavulone I)

SMILES for NP0027130 (4-deacetoxyl-12-O-deacetylclavulone I)

INCHI for NP0027130 (4-deacetoxyl-12-O-deacetylclavulone I)

Structure for NP0027130 (4-deacetoxyl-12-O-deacetylclavulone I)

3D Structure for NP0027130 (4-deacetoxyl-12-O-deacetylclavulone I)