Structure Database (LMSD)

Common Name
(9Z,11E)-12-((3S,5S)-5-((S)-1-hydroxypropyl)-1,2-dioxolan-3-yl)dodeca-9,11-dienoic acid
Systematic Name
(9Z,11E)-12-((3S,5S)-5-((S)-1-hydroxypropyl)-1,2-dioxolan-3-yl)dodeca-9,11-dienoic acid
Synonyms
LM ID
LMFA02050002
Status
Active
Exact Mass
Calculate m/z
326.209325
Formula
C18H30O5
Abbrev
FA 18:3;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Octadeca-1,2-dioxolanes [FA0205]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
NHKZWYFRFFWLDJ-GODTXRENSA-N
InChi (Click to copy)
InChI=1S/C18H30O5/c1-2-16(19)17-14-15(22-23-17)12-10-8-6-4-3-5-7-9-11-13-18(20)21/h6,8,10,12,15-17,19H,2-5,7,9,11,13-14H2,1H3,(H,20,21)/b8-6-,12-10+/t15-,16+,17+/m1/s1
SMILES (Click to copy)
C(CCCCCCC(=O)O)/C=C\C=C\[C@H]1OO[C@H]([C@@H](O)CC)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipoxygenase-catalyzed transformation of epoxy fatty acids to hydroxy-endoperoxides: a potential P450 and lipoxygenase interaction.,
J Lipid Res, 2014
Pubmed ID: 25293588

Other Databases

PubChem CID
126457316

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 343.63
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.63
Molar Refractivity 90.43

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Created at
-
Updated at
19th Jul 2021