Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:180249 -
S
-propyl hexanethioate
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
S
-propyl hexanethioate
ChEBI ID
CHEBI:180249
ChEBI ASCII Name
S-propyl hexanethioate
Definition
A thioester obtained by the formal condensation of the carboxy group of hexanoic acid with the thiol group of propane-1-thiol.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
MetaboLights
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
more structures >>
Molfile
Formula
C9H18OS
Net Charge
0
Average Mass
174.300
Monoisotopic Mass
174.10784
InChI
InChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChIKey
XWEXGRZJPGGXCY-UHFFFAOYSA-N
SMILES
CCCCCC(=O)SCCC
Metabolite of Species
Details
Garcinia mangostana
(NCBI:txid58228)
See:
PubMed
Roles Classification
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
S
-propyl hexanethioate (
CHEBI:180249
)
has functional parent
hexanoic acid (
CHEBI:30776
)
S
-propyl hexanethioate (
CHEBI:180249
)
has functional parent
propane-1-thiol (
CHEBI:8473
)
S
-propyl hexanethioate (
CHEBI:180249
)
has role
plant metabolite (
CHEBI:76924
)
S
-propyl hexanethioate (
CHEBI:180249
)
is a
thioester (
CHEBI:51277
)
IUPAC Name
S
-propyl hexanethioate
Synonyms
Sources
1-(propylsulfanyl)hexan-1-one
HMDB
hexanethioic acid
S
-propyl ester
ChEBI
Manual Xrefs
Databases
469089
ChemSpider
HMDB0039466
HMDB
View more database links
Registry Number
Type
Source
2432-78-2
CAS Registry Number
PubChem
Citation
Type
Source
30034986
PubMed citation
Europe PMC
Last Modified
11 May 2023
General Comment
2023-05-11
Relevant articles: https://doi.org/10.1007/s00217-021-03772-4