Structure Database (LMSD)

Systematic Name
7S-hydroxy-2,4-dimethyl-2E,4E-octadienoic acid
Synonyms
LM ID
LMFA01031266
Formula
C10H16O3
Exact Mass
Calculate m/z
184.109945
Sum Composition
FA 10:1;O
Status
Active
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)
HQOOQTRMQYVQDW-XDRIWWAASA-N
InChi (Click to copy)
InChI=1S/C10H16O3/c1-7(4-5-9(3)11)6-8(2)10(12)13/h4,6,9,11H,5H2,1-3H3,(H,12,13)/b7-4+,8-6+/t9-/m0/s1
SMILES (Click to copy)
C(/C(/C)=C/C(/C)=C/C[C@@H](O)C)(=O)O

Other Databases

PubChem CID
171118565

Calculated Physicochemical Properties

Heavy Atoms 13
Rings
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 200.01
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.02
Molar Refractivity 51.96

Admin

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