3-methyl-3-sulfanylbutan-1-ol (CHEBI:156142)

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CHEBI:156142 - 3-methyl-3-sulfanylbutan-1-ol

ChEBI ID	CHEBI:156142
ChEBI Name	3-methyl-3-sulfanylbutan-1-ol
Stars
Definition	An alkanethiol that is butane substituted at position 1 by a hydroxy group and at position 3 by methyl and sulfanyl groups. A volatile organic compound found in coffee, passion fruit juice, beer and domestic cat urine.
Last Modified	6 August 2020
Submitter	Anne Morgat
Downloads	Molfile

Formula	C5H12OS
Net Charge	0
Average Mass	120.217
Monoisotopic Mass	120.06089
SMILES	CC(C)(S)CCO
InChI	InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
InChIKey	GBCGIJAYTBMFHI-UHFFFAOYSA-N

Species of Metabolite	Component	Source
Passiflora edulis (ncbitaxon:78168)	-	PubMed (10898639)
Felis catus (ncbitaxon:9685)	urine (BTO:0001419)	PubMed (17052611)
Poncirus trifoliata (ncbitaxon:37690)	-	PubMed (17488024)
Coffea arabica (ncbitaxon:13443)	-	PubMed (21741655)
Lynx rufus (ncbitaxon:61384)	urine (BTO:0001419)	PubMed (24258737)
Panthera pardus (ncbitaxon:9691)	urine (BTO:0001419)	DOI (10.1007/s10164-016-0503-7)

Roles Classification

Biological Roles:

plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

mammalian metabolite Any animal metabolite produced during a metabolic reaction in mammals.

ChEBI Ontology

Outgoing Relation(s)
	3-methyl-3-sulfanylbutan-1-ol (CHEBI:156142) has role mammalian metabolite (CHEBI:75768)
	3-methyl-3-sulfanylbutan-1-ol (CHEBI:156142) has role plant metabolite (CHEBI:76924)
	3-methyl-3-sulfanylbutan-1-ol (CHEBI:156142) is a alkanethiol (CHEBI:47908)
	3-methyl-3-sulfanylbutan-1-ol (CHEBI:156142) is a primary alcohol (CHEBI:15734)
	3-methyl-3-sulfanylbutan-1-ol (CHEBI:156142) is a volatile organic compound (CHEBI:134179)

IUPAC Name
3-methyl-3-sulfanylbutan-1-ol

Synonyms	Source
3-mercapto-3-methyl-1-butanol	ChemIDplus
3-mercapto-3-methylbutanol	ChemIDplus
3-methyl-3-sulfanyl-1-butanol	NIST Chemistry WebBook
3-mercapto-3-methyl-butan-1-ol	NIST Chemistry WebBook

UniProt Name	Source
3-methyl-3-sulfanylbutan-1-ol	UniProt

Manual Xrefs	Databases
CPD-21114	MetaCyc
HMDB0036149	HMDB
FDB015000	FooDB

Registry Numbers	Sources
CAS:34300-94-2	ChemIDplus
CAS:34300-94-2	NIST Chemistry WebBook

Citations