Structure Database (LMSD)

Common Name
7-Acetoxy-7,8-dihydrochlorovulone II
Systematic Name
methyl 7S-acetoxy-9-oxo-10-chloro-12S-hydroxy-5E,10Z,13Z-prostatrienoate-cyclo[8R,12]
Synonyms
LM ID
LMFA03120057
Formula
C23H33ClO6
Exact Mass
Calculate m/z
440.196568
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Clavulones [FA0312]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]
Halogenated fatty acids [FA0109]
Carbocyclic fatty acids [FA0114]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clavularia viridis (#153213)
Anthozoa (#6101)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
LAWSLZINBLIPFW-NRPCDHBGSA-N
InChi (Click to copy)
InChI=1S/C23H33ClO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10+/t19-,21-,23+/m0/s1
SMILES (Click to copy)
[C@@]1(O)(C/C=C\CCCCC)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(=O)C)/C=C/CCCC(OC)=O

Other Databases

CHEBI ID
186493
PubChem CID
10950272

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 446.21
Topological Polar Surface Area 89.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.97
Molar Refractivity 116.87

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Updated at
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