NP-MRD: Showing NP-Card for Chlorovulone III (NP0078982)

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Record Information

Version

2.0

Created at

2022-04-29 00:03:32 UTC

Updated at

2022-04-29 00:03:32 UTC

NP-MRD ID

NP0078982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlorovulone III

Description

Chlorovulone ii belongs to the class of organic compounds known as clavulones and derivatives. These are ester derivatives of prostanoids. Thus, chlorovulone II is considered to be an eicosanoid. Chlorovulone III is found in Clavularia viridis. Based on a literature review very few articles have been published on Chlorovulone ii.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652304292202032D          

 26 26  0  0  1  0            999 V2000
   -0.0871   -0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.9313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1904    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    3.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    3.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    0.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    1.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -1.1087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  1  1  0  0  0
  1 26  1  0  0  0  0
M  END

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
   -5.7363    0.2922    2.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403    0.4507    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056    0.3462    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383    1.2858   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899    1.3348    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.0712    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -0.0010    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    1.1223   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    0.9130   -1.7666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6009    0.6352   -2.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    2.2819   -2.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    1.9817   -3.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    3.1472   -5.0295 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    0.5982   -3.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.0708   -4.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    0.0913   -2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -0.8728   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -1.2531   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -2.2295   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -2.6930    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -2.4964    1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -1.0391    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303   -0.8516    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654   -1.8072    1.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    0.4155    1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9508    0.6563    1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499   -0.3461    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386   -0.2604    3.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706    1.2341    3.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2865   -0.4159    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2303    1.3374    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -0.7054    0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243    0.3424   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    2.3304   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984    1.1237   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    1.5230    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302    2.2412    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.8512    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -1.0311    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    2.0728   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    1.3154    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -0.0367   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    3.2122   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -1.3693   -2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -0.7771    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -2.7004   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -3.7119    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -1.9874    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -3.0642    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -2.8558    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -0.7276    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.4303    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402    1.0987    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821   -0.2690    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0199    1.3990    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 16  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
M  END

  Mrv1652304292202032D          

 26 26  0  0  1  0            999 V2000
   -0.0871   -0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.9313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1904    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    3.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    3.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779    3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    0.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1584    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    1.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -1.1087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  1  1  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078982

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H29ClO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7+,12-9-,17-13-/t21-/m1/s1

> <INCHI_KEY>
CTIZPKYMYVPNGA-WSLYZSCVSA-N

> <FORMULA>
C21H29ClO4

> <MOLECULAR_WEIGHT>
380.91

> <EXACT_MASS>
380.1754371

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.04464168523451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (5E)-7-[(1E,2R)-4-chloro-2-hydroxy-2-[(2Z)-oct-2-en-1-yl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.988603798999999

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.40518128520592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.49637370585093

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
109.3848

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorovulone II

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -0.163  -0.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.496   0.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.176   1.738   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.355   1.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.125   3.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.355   4.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.125   5.900   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.355   7.234   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.125   8.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.665   8.568   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.435   7.234   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.665   5.900   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.975   7.234   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.745   5.900   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.982   0.492   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.488   0.172   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.636   2.230   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.940   3.739   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.400   4.230   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.555   3.212   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.014   3.703   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.170   2.685   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.629   3.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.784   2.157   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.512   3.241   0.000  0.00  0.00           O+0
HETATM   26 Cl   UNK     0      -0.002  -2.070   0.000  0.00  0.00          Cl+0
CONECT    1    2   15   26                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   17   25                                             
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    4    1   16                                                  
CONECT   16   15                                                            
CONECT   17    3   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    3                                                            
CONECT   26    1                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₉ClO₄

Average Mass

380.9100 Da

Monoisotopic Mass

380.17544 Da

IUPAC Name

methyl (5E)-7-[(1E,2R)-4-chloro-2-hydroxy-2-[(2Z)-oct-2-en-1-yl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

Traditional Name

chlorovulone II

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C[C@@]1(O)C=C(Cl)C(=O)\C1=C\C=C\CCCC(=O)OC

InChI Identifier

InChI=1S/C21H29ClO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7+,12-9-,17-13-/t21-/m1/s1

InChI Key

CTIZPKYMYVPNGA-WSLYZSCVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	-	KNApSAcK

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
Alpha-haloketone
Alpha-chloroketone
Tertiary alcohol
Methyl ester
Cyclic ketone
Carboxylic acid ester
Ketone
Chloroalkene
Haloalkene
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Vinyl chloride
Vinyl halide
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organochloride
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Clavulones and derivatives (LMFA03120009 )

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	5.12	ALOGPS
logP	4.99	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.41	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	109.38 m³·mol⁻¹	ChemAxon
Polarizability	43.04 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

C00043390

Chemspider ID

4446344

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283223

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Chlorovulone III (NP0078982)

MOL for NP0078982 (Chlorovulone III)

3D MOL for NP0078982 (Chlorovulone III)

3D SDF for NP0078982 (Chlorovulone III)

3D-SDF for NP0078982 (Chlorovulone III)

PDB for NP0078982 (Chlorovulone III)

3D PDB for NP0078982 (Chlorovulone III)

SMILES for NP0078982 (Chlorovulone III)

INCHI for NP0078982 (Chlorovulone III)

Structure for NP0078982 (Chlorovulone III)

3D Structure for NP0078982 (Chlorovulone III)