Structure Database (LMSD)

Common Name
YT02-A
Systematic Name
4,10-dihydroxy-10-methyldodecan-4-olide
Synonyms
LM ID
LMFA07040177
Formula
C13H24O3
Exact Mass
Calculate m/z
228.172545
Sum Composition
FA 13:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
RUBODPIDZMQESI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H24O3/c1-3-13(2,15)10-6-4-5-7-11-8-9-12(14)16-11/h11,15H,3-10H2,1-2H3
SMILES (Click to copy)
C(C1CCC(=O)O1)CCCCC(C)(O)CC

Other Databases

CHEBI ID
189346
PubChem CID
25198820

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 244.83
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.38
Molar Refractivity 64.14

Admin

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