MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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allicin

	Properties	Image
MNX_ID	MNXM8276
reference	chebi:28411
formula	C₆H₁₀OS₂
global charge	0
mol weight	162.279
InChIKey	JDLKFOPOAOFWQN-UHFFFAOYSA-N
InChI	InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
SMILES	C=CCSS(=O)CC=C

MNX internals

InChI (mnx)	InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2/t9?
SMILES (mnx)	[CH2:1]=[CH:3][CH2:5][S:8][S:9]([CH2:6][CH:4]=[CH2:2])=[O:7]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:28411 chebi:28411 JDLKFOPOAOFWQN-UHFFFAOYSA-N	allicin 2-Propene-1-sulfinothioic acid S-2-propenyl ester Allicin S-allyl prop-2-ene-1-sulfinothioate thio-2-propene-1-sulfinic acid S-allyl ester
hmdb:HMDB0033963 JDLKFOPOAOFWQN-UHFFFAOYSA-N	Allicin 2-Propene-1-sulfinic acid, thio-, S-allyl ester 2-Propene-1-sulfinothioate S-2-propenyl ester 2-Propene-1-sulfinothioic acid S-2-propenyl ester 2-Propene-1-sulfinothioic acid, S-2-propenyl ester 2-Propene-1-sulfinothioic acid, S-2-propenyl ester (9ci) 2-Propene-1-sulphinothioate S-2-propenyl ester 2-Propene-1-sulphinothioic acid S-2-propenyl ester 3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene Allimin Allitridi Allylthiosulfinate Allylthiosulphinic acid allyl ester Dadso Diallyl disulfide-oxide Diallyl thiosulfinate Diallyldisulfid-S-oxid S-2-Propenyl 2-propene-1-sulfinothioate, 9ci S-Allyl 2-propene-1-sulfinothioate S-Allyl acrylo-1-sulphinothioate S-Allyl prop-2-ene-1-sulfinothioate S-Prop-2-en-1-yl prop-2-ene-1-sulfinothioate Thio-2-propene-1-sulfinate S-allyl ester Thio-2-propene-1-sulfinic acid S-allyl ester Thio-2-propene-1-sulphinate S-allyl ester Thio-2-propene-1-sulphinic acid S-allyl ester allicin
kegg.compound:C07600 keggC:C07600 JDLKFOPOAOFWQN-UHFFFAOYSA-N	Allicin 2-Propene-1-sulfinothioic acid S-2-propenyl ester
seed.compound:cpd04764 seedM:cpd04764 JDLKFOPOAOFWQN-UHFFFAOYSA-N	Allicin 2-Propene-1-sulfinothioic acid S-2-propenyl ester DADSO S-Allyl acrylo-1-sulphinothioate allicin allylthiosulphinic acid allyl ester diallyl thiosulfinate diallyldisulfid-S-oxid
metacyc.compound:CPD-9275 metacycM:CPD-9275 JDLKFOPOAOFWQN-UHFFFAOYSA-N	allicin DADSO S-Allyl acrylo-1-sulphinothioate allylthiosulphinic acid allyl ester diallyl thiosulfinate diallyldisulfid-S-oxid
hmdb:HMDB33963 chebi:22356 chebi:2595 keggC:M_C07600 seedM:M_cpd04764	secondary/obsolete/fantasy identifier