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

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acetylsalicylate

	Properties	Image
MNX_ID	MNXM3526
reference	chebi:13719
formula	C₉H₇O₄
global charge	-1
mol weight	179.151
InChIKey	BSYNRYMUTXBXSQ-UHFFFAOYSA-M
InChI	InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1
SMILES	CC(=O)OC1=CC=CC=C1C(=O)[O-]

MNX internals

InChI (mnx)	InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
SMILES (mnx)	[CH3:1][C:6](=[O:10])[O:13][C:8]1=[CH:5][CH:3]=[CH:2][CH:4]=[C:7]1[C:9](=[O:11])[OH:12]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-2314693 reactomeM:R-ALL-2314693 reactome:R-ALL-9749582 reactomeM:R-ALL-9749582 reactome:R-ALL-9749598 reactomeM:R-ALL-9749598 reactome:R-ALL-9749785 reactomeM:R-ALL-9749785 reactome:R-ALL-9749789 reactomeM:R-ALL-9749789 reactome:R-ALL-9749795 reactomeM:R-ALL-9749795 CHEBI:13719 chebi:13719 BSYNRYMUTXBXSQ-UHFFFAOYSA-M	acetylsalicylate 2-(acetyloxy)benzoate
kegg.drug:D00109 keggD:D00109 BSYNRYMUTXBXSQ-UHFFFAOYSA-N	Aspirin (JP18/USP) Acetylsalicylic acid Aspalon (JAN) Durlaza (TN) Easprin (TN)
hmdb:HMDB0001879 BSYNRYMUTXBXSQ-UHFFFAOYSA-N	Aspirin 2-(ACETYLOXY)benzoIC ACID 2-(ACETYLOXY)benzoate 2-(acetyloxy)benzoic acid 2-Acetoxybenzenecarboxylate 2-Acetoxybenzenecarboxylic acid 2-Acetoxybenzoate 2-Acetoxybenzoic acid 2-Carboxyphenyl acetate ASA Acenterine Acetard Aceticyl Acetol Acetonyl Acetophen Acetosal Acetosalin Acetylin Acetylsalicylate Acetylsalicylic acid Acetylsalicylsaeure Acetyonyl Acetysal Acetysalicylic acid Acid, acetylsalicylic Acide 2-(acetyloxy)benzoique Acide acetylsalicylique Acido acetilsalicilico Acidum acetylsalicylicum Acylpyrin Aloxiprimum Asatard Aspalon Aspergum Aspirdrops Azetylsalizylsaeure Benaspir Bialpirinia Bufferin Caprin Cardioaspirina Colfarit Dispril Durlaza Easprin Ecolen Ecotrin Empirin Endosprin Endydol Magnecyl Micristin O-(Acetyloxy)benzoate O-(Acetyloxy)benzoic acid O-Acetoxybenzoate O-Acetoxybenzoic acid O-Acetylsalicylate O-Acetylsalicylic acid O-Carboxyphenyl acetate O-Carboxyphenyl acetic acid Persistin Pharmacin Polopirin Polopiryna Premaspin Rheumintabletten Rhodine Salcetogen Saletin Salicylate acetate Salicylic acid acetate Salicylic acid acetic acid Salospir Solprin Solprin acid Solpyron Solupsan Tasprin Temperal Toldex Triaminicin Zorprin aspirin
seed.compound:cpd01006 seedM:cpd01006 BSYNRYMUTXBXSQ-UHFFFAOYSA-M	Aspirin 2-Acetoxybenzenecarboxylic acid 2-acetoxybenzenecarboxylic acid Acetylsalicylate Acetylsalicylic acid CPDIM-6114 acetylsalicylate acetylsalicylic acid aspirin
kegg.compound:C01405 keggC:C01405 BSYNRYMUTXBXSQ-UHFFFAOYSA-N	Aspirin 2-Acetoxybenzenecarboxylic acid Acetylsalicylate Acetylsalicylic acid
reactome:R-ALL-9749584 reactomeM:R-ALL-9749584 CHEBI:15365 chebi:15365 BSYNRYMUTXBXSQ-UHFFFAOYSA-N	acetylsalicylic acid 2-(ACETYLOXY)BENZOIC ACID 2-(acetyloxy)benzoic acid 2-Acetoxybenzenecarboxylic acid 2-acetoxybenzoic acid ASA Acetylsalicylate Acetylsalicylic acid Acetylsalicylsaeure Aspirin Azetylsalizylsaeure Easprin O-acetylsalicylic acid acide 2-(acetyloxy)benzoique acide acetylsalicylique acido acetilsalicilico acidum acetylsalicylicum o-acetoxybenzoic acid o-carboxyphenyl acetate salicylic acid acetate
metacyc.compound:CPD-524 metacycM:CPD-524 BSYNRYMUTXBXSQ-UHFFFAOYSA-M	aspirin 2-(acetyloxy)benzoic acid 2-acetoxybenzenecarboxylic acid 2-acetoxybenzoic acid ASA Acetylsalicylsaeure Azetylsalizylsaeure Easprin O-acetylsalicylic acid acetylsalicylate acetylsalicylic acid acide 2-(acetyloxy)benzoique acide acetylsalicylique acido acetilsalicilico acidum acetylsalicylicum o-acetoxybenzoic acid o-carboxyphenyl acetate salicylic acid acetate
envipath:...0abb6fc924de envipathM:...0abb6fc924de BSYNRYMUTXBXSQ-UHFFFAOYSA-N	compound 0052294
hmdb:HMDB01879 chebi:22188 chebi:22203 chebi:2890 chebi:40705 chebi:71414 keggC:M_C01405 keggD:M_D00109 seedM:M_cpd01006	secondary/obsolete/fantasy identifier