Structure database (LMSD)

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LM IDLMFA02000021
Common Name9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid
Systematic Name9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid
Synonyms-
Exact Mass
328.2250 (neutral)    Calculate m/z:
FormulaC18H32O5
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
PubChem CID16061055
InChIKeyKFINXCASWPGHEW-YQFBSDGMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h
3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/b4-3-,12-9-/t15-,16+,
18-/m1/s1
SMILESC(CCCCCCC[C@H](O)[C@H](O)[C@H](O)/C=C\C/C=C\CC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
355.99Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.66Molar
Refractivity
92.70