Structure Database (LMSD)

OH O HO
Common Name
9-hydroxy pelargonic acid
Systematic Name
9-hydroxy-nonanoic acid
Synonyms
LM ID
LMFA01050028
Formula
C9H18O3
Exact Mass
Calculate m/z
174.125595
Sum Composition
FA 9:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
AFZMICRBFKZNIH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)
SMILES (Click to copy)
C(CCCCCCO)CC(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Oleria onega (#304530)
Insecta (#50557)
Chemistry of the Androconial Secretion of the Ithomiine Butterfly Oleria onega.,
J Chem Ecol, 2019
Pubmed ID: 31493166

Other Databases

CHEBI ID
79121
LIPIDBANK ID
DFA0294
PubChem CID
138052
PDB ID
ZEU

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 187.99
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.08
Molar Refractivity 47.53

Admin

Created at
-
Updated at
7th Mar 2023