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

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5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene

	Properties	Image
MNX_ID	MNXM4384
reference	chebi:17181
formula	C₁₄H₁₂O₂S₂
global charge	0
mol weight	276.382
InChIKey	KHPAKGUGOFYJNA-UHFFFAOYSA-N
InChI	InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3
SMILES	CC(=O)OCCC#CC1=CC=C(C2=CC=CS2)S1

MNX internals

InChI (mnx)	InChI=1/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3
SMILES (mnx)	[CH3:1][C:11](=[O:15])[O:16][CH2:9][CH2:3][C:2]#[C:5][C:12]1=[CH:7][CH:8]=[C:14]([C:13]2=[CH:6][CH:4]=[CH:10][S:17]2)[S:18]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:17181 chebi:17181 KHPAKGUGOFYJNA-UHFFFAOYSA-N	5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene 4-(2,2'-bithien-5-yl)but-3-yn-1-yl acetate 4-(5-(2-thienyl)-2-thienyl)-3-butyn-1-ol acetate 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene
lipidmaps:LMFA12000355 lipidmapsM:LMFA12000355 KHPAKGUGOFYJNA-UHFFFAOYSA-N	4-([2,2'-bithiophen]-5-yl)but-3-yn-1-yl acetate 4-([2,2'-bithiophen]-5-yl)but-3-yn-1-yl acetate
hmdb:HMDB0034454 KHPAKGUGOFYJNA-UHFFFAOYSA-N	5-(4-Acetoxy-1-butynyl)-2,2'-bithiophene 3-Butyn-1-ol, 4-(5-(2-thienyl)-2-thienyl)-, acetate 4-(2,2'-Bithien-5-yl)but-3-yn-1-yl acetate 4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol acetate 4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol acetic acid 4-([2,2'-Bithiophen]-5-yl)but-3-yn-1-yl acetic acid 4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-yl acetate 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene 5-(4-Acetoxybut-1-ynyl)-2-2'-bithiophene 5-4-ACETOXYBUT-1-ynyl-2-2-bithiophene
kegg.compound:C04485 keggC:C04485 KHPAKGUGOFYJNA-UHFFFAOYSA-N	5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene
seed.compound:cpd02735 seedM:cpd02735 KHPAKGUGOFYJNA-UHFFFAOYSA-N	5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene 5-(4-acetoxybut-1-ynyl)-2-2'-bithiophene
metacyc.compound:5-4-ACETOXYBUT-1-YNYL-2-2-BITHIOPHENE metacycM:5-4-ACETOXYBUT-1-YNYL-2-2-BITHIOPHENE KHPAKGUGOFYJNA-UHFFFAOYSA-N	5-(4-acetoxybut-1-ynyl)-2-2'-bithiophene
hmdb:HMDB34454 chebi:12090 chebi:2018 chebi:20526 keggC:M_C04485 seedM:M_cpd02735	secondary/obsolete/fantasy identifier