Structure Database (LMSD)

Common Name
Egregiachloride B
Systematic Name
19,20-dinor-12R,13S-epoxy,16S-chloro-9Z-prostenoic acid cyclo-[11S,15R]
Synonyms
LM ID
LMFA03120053
Status
Active
Exact Mass
Calculate m/z
328.180523
Formula


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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)
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

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 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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Created at
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Updated at
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