Structure Database (LMSD)

O O O
Common Name
KH01-A
Systematic Name
4-hydroxy-11-oxo-10-methyldodecan-4-olide
Synonyms
LM ID
LMFA07040179
Formula
C13H22O3
Exact Mass
Calculate m/z
226.156895
Sum Composition
FA 13:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]

String Representations

InChiKey (Click to copy)
JCBVCOYNLDBRIC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h10,12H,3-9H2,1-2H3
SMILES (Click to copy)
C(C1CCC(=O)O1)CCCCC(C)C(=O)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces rochei (#1928)
Actinomycetia (#1760)
Three 4-monosubstituted butyrolactones from a regulatory gene mutant of Streptomyces rochei 7434AN4.,
J Biosci Bioeng, 2022
Pubmed ID: 35123882

Other Databases

PubChem CID
171120410

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 242.19
Topological Polar Surface Area 45.44
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 3.15
Molar Refractivity 62.56

Admin

Created at
10th Mar 2022
Updated at
10th Mar 2022