Structure Database (LMSD)

Common Name
11OH-12,13-EpOME
Systematic Name
11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid
Synonyms
LM ID
LMFA02000403
Formula
C18H32O4
Exact Mass
Calculate m/z
312.23006
Sum Composition
FA 18:2;O2
Status
Curated
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]
Epoxy fatty acids [FA0107]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
On the role of molecular oxygen in lipoxygenase activation: comparison and contrast of epidermal lipoxygenase-3 with soybean lipoxygenase-1.,
J Biol Chem, 2010
Pubmed ID: 20923767

String Representations

InChiKey (Click to copy)
UZCLYICSWADYGM-VHIAHCGJSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10-/t15?,16-,18-/m0/s1
SMILES (Click to copy)
C(CCCCCCC/C=C\C(O)[C@@H]1O[C@H]1CCCCC)(=O)O

Other Databases

CHEBI ID
132678
PubChem CID
119058196

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings
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
31st Jan 2023
Updated at
31st Jan 2023