LIPID MAPS

Structure Database (LMSD)

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Common Name

Egregiachloride B

Systematic Name

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

Synonyms

LM ID

LMFA03120053

Formula

C₁₈H₂₉ClO₃

Exact Mass

Calculate m/z

328.180523

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

HKOGBNDXDHPYJT-RLHIQTTISA-N

InChi (Click to copy)

InChI=1S/C18H29ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15-,16-,18+/m0/s1

SMILES (Click to copy)

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

Other Databases

CHEBI ID

187441

PubChem CID

56935884

Calculated Physicochemical Properties

Heavy Atoms 22

Rings 2

Aromatic Rings 0

Rotatable Bonds 11

Van der Waals Molecular Volume 331.54

Topological Polar Surface Area 49.83

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 5.64

Molar Refractivity 90.82

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