Structure Database (LMSD)

Common Name
(12E,15S,18S)-15-hydroxy-18-bromo-12,16,17-octadecatrienoic acid
Systematic Name
15S-hydroxy-18S-bromo-12E,16,17-octadecatrienoic acid
Synonyms
LM ID
LMFA01090158
Formula
C18H29O3Br
Exact Mass
Calculate m/z
372.130006
Status
Curated
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]

String Representations

InChiKey (Click to copy)
RBYYPRIJRZKHRI-WTARSOORSA-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(CCC/C=C/C[C@@H](C=C=CBr)O)CCCCCCC(=O)O

Other Databases

PubChem CID
101102958

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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