Structure Database (LMSD)

O OH OH OH OH
Common Name
9,10,13-TriHOME(11)
Systematic Name
9,10,13-trihydroxy-11-octadecenoic acid
Synonyms
LM ID
LMFA02000168
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)
NTVFQBIHLSPEGQ-BUHFOSPRSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+
SMILES (Click to copy)
C(O)(/C=C/C(O)CCCCC)C(O)CCCCCCCC(=O)O

References

Other Databases

KEGG ID
C14835
CHEBI ID
34499
PubChem CID
5282965

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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