Structure Database (LMSD)

Common Name
10,13-Dihydroxystearic acid
Systematic Name
10,13-Dihydroxyoctadecanoic acid
Synonyms
  • 10,13-DiHODA
LM ID
LMFA02000413
Formula
C18H36O4
Exact Mass
Calculate m/z
316.26136
Sum Composition
FA 18:0;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]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lactobacillus acidophilus (#1579)
Bacilli (#91061)
Two distinct pathways for the formation of hydroxy FA from linoleic acid by lactic acid bacteria.,
Lipids, 2003
Pubmed ID: 14870930

String Representations

InChiKey (Click to copy)
NMQSHRONGDFSQZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H36O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)
SMILES (Click to copy)
C(CCCCCCCCC(O)CCC(O)CCCCC)(=O)O

Other Databases

CHEBI ID
195339
PubChem CID
57471641

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 352.48
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.85
Molar Refractivity 90.99

Admin

Created at
4th Dec 2023
Updated at
18th Nov 2024