Structure Database (LMSD)

Common Name
(12Z,15S,18S)-15-hydroxy-18-bromo-12,16,17-octadecatrienoic acid
Systematic Name
15S-hydroxy-18-bromo-12Z,16,17S-octadecatrienoic acid
Synonyms
LM ID
LMFA01090093
Formula
C18H29BrO3
Exact Mass
Calculate m/z
372.130006
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Octadecanoids [FA02]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Acarospora (#88747)
Lecanoromycetes (#147547)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
RBYYPRIJRZKHRI-VWVZPCDASA-N
InChi (Click to copy)
InChI=1S/C18H29BrO3/c19-16-12-14-17(20)13-10-8-6-4-2-1-3-5-7-9-11-15-18(21)22/h8,10,14,16-17,20H,1-7,9,11,13,15H2,(H,21,22)/b10-8-/t12-,17+/m1/s1
SMILES (Click to copy)
C(CCCCCCCCCC/C=C\C[C@H](O)C=[C@@]=C([H])Br)(=O)O

Other Databases

PubChem CID
56935820

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 355.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.63
Molar Refractivity 95.66

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Created at
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Updated at
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