Structure Database (LMSD)

Common Name
YT02-B
Systematic Name
4,10-dihydroxy-10-methylundecan-4-olide
Synonyms
LM ID
LMFA07040178
Formula
C12H22O3
Exact Mass
Calculate m/z
214.156895
Sum Composition
FA 12:1;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)
VRHKBEJLJKIBHV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H22O3/c1-12(2,14)9-5-3-4-6-10-7-8-11(13)15-10/h10,14H,3-9H2,1-2H3
SMILES (Click to copy)
C(C1CCC(=O)O1)CCCCC(C)(O)C

Other Databases

PubChem CID
171121384

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 227.53
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.99
Molar Refractivity 59.52

Admin

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