Structure Database (LMSD)

Common Name
9H-12(13)-EpODE
Systematic Name
9S-hydroxy-12R,13S-epoxy-10E,15Z-octadecadienoic acid
Synonyms
LM ID
LMFA02000020
Formula
C18H30O4
Exact Mass
Calculate m/z
310.21441
Sum Composition
FA 18:3;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)
MGYJEJUWQRJNBN-OADLNGDBSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h3,7,13-17,19H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-,14-13+/t15-,16-,17+/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=C/[C@H]1O[C@H]1C/C=C\CC)(=O)O

Other Databases

CHEBI ID
165763
PubChem CID
16061054

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 334.84
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.70
Molar Refractivity 89.35

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Created at
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Updated at
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