LIPID MAPS

Structure Database (LMSD)

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Common Name

Egregiachloride C

Systematic Name

14R,15S-epoxy,18S-chloro-5Z,8Z,11Z-prostatrienoic acid cyclo-[13S,17R]

Synonyms

LM ID

LMFA03120054

Formula

C₂₀H₂₉ClO₃

Exact Mass

Calculate m/z

352.180523

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ZPCHFWGBCMRNFG-LUZGOERCSA-N

InChi (Click to copy)

InChI=1S/C20H29ClO3/c1-2-17(21)16-14-18-20(24-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)23/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-/t15-,16+,17-,18-,20+/m0/s1

SMILES (Click to copy)

C(CCC/C=C\C/C=C\C/C=C\[C@@H]1[C@H]2O[C@H]2C[C@@]1([H])[C@@]([H])(Cl)CC)(=O)O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Egregia menziesii (#105409)

Phaeophyceae (#2870)

Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002

Pubmed ID: 11958814

Other Databases

CHEBI ID

187008

PubChem CID

56935885

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 2

Aromatic Rings 0

Rotatable Bonds 11

Van der Waals Molecular Volume 360.86

Topological Polar Surface Area 49.83

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 5.97

Molar Refractivity 99.87

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