Structure Database (LMSD)

Common Name
9,10,18-TriHOME(12Z)
Systematic Name
(+)-9,10,18-trihydroxy-12Z-octadecenoic acid
Synonyms
  • 12-Octadecenoic acid, 9,10,18-trihydroxy-, (Z)-threo-(+)-
LM ID
LMFA02000223
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)
NFBTXRAFZLIQAU-IYZIGIFBSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h4,8,16-17,19-21H,1-3,5-7,9-15H2,(H,22,23)/b8-4-/t16-,17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)[C@@H](O)C/C=C\CCCCCO)(=O)O

Other Databases

LIPIDAT ID
6770
CHEBI ID
183593
PubChem CID
5312879

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
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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