Structure Database (LMSD)

Common Name
9S,12R,13S-trihydroxyoctadec-10E-enoic acid
Systematic Name
9S,12R,13S-trihydroxy-10E-octadecenoic acid
Synonyms
  • 9S,12R,13S-10E-TriHOME
LM ID
LMFA02000338
Formula
C18H34O5
Exact Mass
Calculate m/z
330.240625
Sum Composition
FA 18:1;O3
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
An LC-MS/MS workflow to characterize 16 regio- and stereoisomeric trihydroxyoctadecenoic acids.,
J Lipid Res, 2018
Pubmed ID: 30065010

String Representations

InChiKey (Click to copy)
MDIUMSLCYIJBQC-SYMVGPSASA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17+/m0/s1
SMILES (Click to copy)
C(C)CCC[C@H](O)[C@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O

Other Databases

PubChem CID
9880604

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 358.63
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.88
Molar Refractivity 92.79

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Created at
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Updated at
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