Structure Database (LMSD)

Common Name
4S-Hydroxy-5S-octyl-4,5-dihydro-3H-furan-2-one
Systematic Name
3S-hydroxy-4S-dodecanolide
Synonyms
LM ID
LMFA07040137
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
Egaenus convexus (#1820137)
Arachnida (#6854)
A Novel Class of Defensive Compounds in Harvestmen: Hydroxy-γ-Lactones from the Phalangiid Egaenus convexus.,
J Nat Prod, 2020
Pubmed ID: 33064479

String Representations

InChiKey (Click to copy)
QVALYWZFFZELKP-QWRGUYRKSA-N
InChi (Click to copy)
InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-11-10(13)9-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11-/m0/s1
SMILES (Click to copy)
[C@H]1(CCCCCCCC)[C@@H](O)CC(=O)O1

Other Databases

PubChem CID
169441104

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 0
Rotatable Bonds 7
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
21st Oct 2020
Updated at
21st Oct 2020