Structure Database (LMSD)

Common Name
13S-HOME(9Z)
Systematic Name
13S-hydroxy-9Z-octadecenoic acid
Synonyms
LM ID
LMFA02000412
Formula
C18H34O3
Exact Mass
Calculate m/z
298.250795
Sum Composition
FA 18:1;O
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]
Unsaturated fatty acids [FA0103]

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)
QVAVREIGSFJSOU-KMDWOBIYSA-N
InChi (Click to copy)
InChI=1S/C18H34O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,17,19H,2-6,8,10-16H2,1H3,(H,20,21)/b9-7-/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC/C=C\CC[C@@H](O)CCCCC)(=O)O

Other Databases

PubChem CID
122363643

Calculated Physicochemical Properties

Heavy Atoms 21
Rings
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 341.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.37
Molar Refractivity 88.99

Admin

Created at
4th Dec 2023
Updated at
4th Dec 2023