LIPID MAPS

Structure Database (LMSD)

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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

Main

Classification

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

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

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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