Structure Database (LMSD)

Common Name
10S,11S-epoxy-9S-hydroxy-12Z-octadecenoic acid
Systematic Name
10S,11S-epoxy-9S-hydroxy-12Z-octadecenoic acid
Synonyms
LM ID
LMFA02000010
Formula
C18H32O4
Exact Mass
Calculate m/z
312.23006
Sum Composition
FA 18:2;O2
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]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
NFFSPFJIYOTZQX-ZSNSXZSMSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-4-6-10-13-16-18(22-16)15(19)12-9-7-5-8-11-14-17(20)21/h10,13,15-16,18-19H,2-9,11-12,14H2,1H3,(H,20,21)/b13-10-/t15-,16-,18-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)[C@@H]1O[C@H]1/C=C\CCCCC)(=O)O

Other Databases

CHEBI ID
176388
PubChem CID
16061049

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 337.48
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.93
Molar Refractivity 89.44

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Created at
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Updated at
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