Structure Database (LMSD)

Common Name
9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid
Systematic Name
9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid
Synonyms
LM ID
LMFA02000021
Formula
C18H32O5
Exact Mass
Calculate m/z
328.224975
Sum Composition
FA 18:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
KFINXCASWPGHEW-YQFBSDGMSA-N
InChi (Click to copy)
InChI=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/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/b4-3-,12-9-/t15-,16+,18-/m1/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)[C@H](O)[C@H](O)/C=C\C/C=C\CC)(=O)O

Other Databases

CHEBI ID
183609
PubChem CID
16061055

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 355.99
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.66
Molar Refractivity 92.70

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Created at
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Updated at
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