LIPID MAPS

Structure Database (LMSD)

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Common Name

Egregiachloride A

Systematic Name

19,20-dinor-12R,13S-epoxy,16S-chloro-6Z,9Z-prostadienoic acid cyclo-[11S,15R]

Synonyms

LM ID

LMFA03120052

Formula

C₁₈H₂₇ClO₃

Exact Mass

Calculate m/z

326.164873

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

BUSAMCWWFKPNGV-SOVGUPCDSA-N

InChi (Click to copy)

InChI=1S/C18H27ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3,(H,20,21)/b4-3-,10-8-/t13-,14+,15-,16-,18+/m0/s1

SMILES (Click to copy)

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

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

180452

PubChem CID

44566926

Calculated Physicochemical Properties

Heavy Atoms 22

Rings 2

Aromatic Rings 0

Rotatable Bonds 10

Van der Waals Molecular Volume 328.90

Topological Polar Surface Area 49.83

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 5.41

Molar Refractivity 90.73

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