Structure Database (LMSD)

Common Name
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid
Systematic Name
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid
Synonyms
LM ID
LMFA02000107
Formula
C18H34O6
Exact Mass
Calculate m/z
346.23554
Sum Composition
FA 18:1;O4
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)
XKOSMZYONOMNMT-BUHFOSPRSA-N
InChi (Click to copy)
InChI=1S/C18H34O6/c1-2-3-7-11-16(19)17(20)14-13-15(24-23)10-8-5-4-6-9-12-18(21)22/h13-17,19-20,23H,2-12H2,1H3,(H,21,22)/b14-13+
SMILES (Click to copy)
C(=C/C(O)C(O)CCCCC)\C(OO)CCCCCCCC(=O)O

Other Databases

CHEBI ID
184863
PubChem CID
5282863

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 367.42
Topological Polar Surface Area 107.22
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.55
Molar Refractivity 94.15

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Updated at
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