Structure Database (LMSD)

O
Common Name
Octan-3-one
Systematic Name
Octan-3-one
Synonyms
  • 3-octanone
LM ID
LMFA12000055
Formula
C8H16O
Exact Mass
Calculate m/z
128.120115
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
RHLVCLIPMVJYKS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
SMILES (Click to copy)
C(=O)(CCCCC)CC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tuber liyuanum (#1255164)
Pezizomycetes (#147549)
Evaluation of the volatile profile of Tuber liyuanum by HS-SPME with GC-MS.,
Nat Prod Res, 2017
Pubmed ID: 27829300
Pleurotus ostreatus (#5322)
Agaricomycetes (#155619)
A carnivorous mushroom paralyzes and kills nematodes via a volatile ketone,
Sci Adv, 2023
Pubmed ID: 36652525

Other Databases

KEGG ID
C17145
HMDB ID
HMDB0031295
CHEBI ID
80946
PubChem CID
246728

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 153.11
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.55
Molar Refractivity 39.44

Admin

Created at
-
Updated at
23rd Jan 2023