Structure Database (LMSD)

OH OH OH O OH
Common Name
5,8,12-TriHOME(9)
Systematic Name
5,8,12-trihydroxy-9-octadecenoic acid
Synonyms
  • 9-Octadecenoic acid, 5,8,12-trihydroxy-
LM ID
LMFA02000221
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

Main

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)
LGADJSRSYLFTSG-UXBLZVDNSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-4-5-8-15(19)9-6-10-16(20)13-14-17(21)11-7-12-18(22)23/h6,10,15-17,19-21H,2-5,7-9,11-14H2,1H3,(H,22,23)/b10-6+
SMILES (Click to copy)
C(CCCC(O)CCC(O)/C=C/CC(O)CCCCCC)(=O)O

References

Other Databases

LIPIDAT ID
6768
HMDB ID
HMDB0030936
CHEBI ID
168756
PubChem CID
5312877

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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