Structure Database (LMSD)

Common Name
10S-methyl-6R-dodecanolide
Systematic Name
10S-methyl-6R-dodecanolide
Synonyms
LM ID
LMFA07040128
Formula
C13H24O2
Exact Mass
Calculate m/z
212.17763
Sum Composition
FA 13:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces sp. (#1931)
Actinomycetes (#1760)
Novel caprolactones from a marine streptomycete.,
J Nat Prod, 2004
Pubmed ID: 15043417

String Representations

InChiKey (Click to copy)
FWCJVEHVQQNKBH-NWDGAFQWSA-N
InChi (Click to copy)
InChI=1S/C13H24O2/c1-3-11(2)7-6-9-12-8-4-5-10-13(14)15-12/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1
SMILES (Click to copy)
C1CC(=O)O[C@@H](CCC[C@@H](C)CC)CC1

Other Databases

PubChem CID
10375901

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 236.04
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.97
Molar Refractivity 62.17

Admin

Created at
28th Aug 2020
Updated at
28th Jan 2021