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

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5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene

	Properties	Image
MNX_ID	MNXM4383
reference	chebi:17229
formula	C₁₄H₁₂O₃S₂
global charge	0
mol weight	292.381
InChIKey	PNRXZPUOVXRYEX-UHFFFAOYSA-N
InChI	InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3
SMILES	CC(=O)OCC(O)C#CC1=CC=C(C2=CC=CS2)S1

MNX internals

InChI (mnx)	InChI=1/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3/t11?
SMILES (mnx)	[CH3:1][C:10](=[O:15])[O:17][CH2:9][CH:11]([C:4]#[C:5][C:12]1=[CH:6][CH:7]=[C:14]([C:13]2=[CH:3][CH:2]=[CH:8][S:18]2)[S:19]1)[OH:16]

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:17229 chebi:17229 PNRXZPUOVXRYEX-UHFFFAOYSA-N	5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene 1-acetoxy-4-[2,2']bithiophenyl-5-ylbut-3-yn-2-ol 4-(2,2'-bithien-5-yl)-2-hydroxybut-3-yn-1-yl acetate 5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene
kegg.compound:C04711 keggC:C04711 PNRXZPUOVXRYEX-UHFFFAOYSA-N	5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene
seed.compound:cpd02868 seedM:cpd02868 PNRXZPUOVXRYEX-UHFFFAOYSA-N	5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene 5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene
metacyc.compound:5-3-HYDROXY-4-ACETOXYBUT-1-YNYL-22-B metacycM:5-3-HYDROXY-4-ACETOXYBUT-1-YNYL-22-B PNRXZPUOVXRYEX-UHFFFAOYSA-N	5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene
chebi:12089 chebi:2017 chebi:20525 keggC:M_C04711 seedM:M_cpd02868	secondary/obsolete/fantasy identifier