Structure Database (LMSD)

Systematic Name
7-hydroxy-2,4,7-trimethyl-2E,4E-octadienoic acid
Synonyms
LM ID
LMFA01031268
Formula
C11H18O3
Exact Mass
Calculate m/z
198.125595
Sum Composition
FA 11:2;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Couchioplanes sp. RD010705 (#2682939)
Actinomycetes (#1760)
Unsaturated fatty acids and a prenylated tryptophan derivative from a rare actinomycete of the genus Couchioplanes.,
Beilstein J Org Chem, 2021
Pubmed ID: 34956414

String Representations

InChiKey (Click to copy)
AHNOKIIXVYRKGQ-OCIXRKKMSA-N
InChi (Click to copy)
InChI=1S/C11H18O3/c1-8(5-6-11(3,4)14)7-9(2)10(12)13/h5,7,14H,6H2,1-4H3,(H,12,13)/b8-5+,9-7+
SMILES (Click to copy)
C(/C(/C)=C/C(/C)=C/CC(O)(C)C)(=O)O

Other Databases

PubChem CID
171118567

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 217.31
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.41
Molar Refractivity 56.58

Admin

Created at
1st Jan 2022
Updated at
1st Jan 2022