Structure Database (LMSD)

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
Status
Active
Exact Mass
Calculate m/z
326.164873
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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
PubChem CID

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

Admin

Created at
-
Updated at
-