Structure Database (LMSD)

Common Name
8-hydroxy invictolide 2
Systematic Name
8-hydroxy-2R,4R,6-trimethyl-nona-5S-olide
Synonyms
  • 6-(4-hydroxypentan-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-one
LM ID
LMFA07040180
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
unclassified Streptomyces (#2593676)
Actinomycetes (#1760)
A new δ-valerolactone produced by marine Streptomyces sp. YIM 13591.,
Nat Prod Res, 2022
Pubmed ID: 35142588

String Representations

InChiKey (Click to copy)
JMHYHDNUCNIVPD-RVHRAGPCSA-N
InChi (Click to copy)
InChI=1S/C12H22O3/c1-7-5-9(3)12(14)15-11(7)8(2)6-10(4)13/h7-11,13H,5-6H2,1-4H3/t7-,8?,9-,10?,11+/m1/s1
SMILES (Click to copy)
O1[C@]([H])(C(C)CC(O)C)[C@H](C)C[C@@H](C)C1=O

Other Databases

PubChem CID
171119151

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings
Rotatable Bonds 3
Van der Waals Molecular Volume 227.53
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.55
Molar Refractivity 59.31

Admin

Created at
18th Mar 2022
Updated at
18th Mar 2022