Structure Database (LMSD)

Common Name
11,12,13-TriHOME
Systematic Name
11,12,13-trihydroxy-9-octadecenoic acid
Synonyms
LM ID
LMFA02000165
Formula
C18H34O5
Exact Mass
Calculate m/z
330.240625
Sum Composition
FA 18:1;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)
WWLVUQOGFYZQHT-JLHYYAGUSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-9-12-15(19)18(23)16(20)13-10-7-5-4-6-8-11-14-17(21)22/h10,13,15-16,18-20,23H,2-9,11-12,14H2,1H3,(H,21,22)/b13-10+
SMILES (Click to copy)
C(/C(O)C(O)C(O)CCCCC)=C\CCCCCCCC(=O)O

Other Databases

CHEBI ID
165804
PubChem CID
5282962

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 358.63
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.88
Molar Refractivity 92.79

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Created at
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Updated at
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