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

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thiamine acetate

	Properties	Image
MNX_ID	MNXM3715
reference	chebi:58438
formula	C₁₂H₁₄N₄O₂S
global charge	0
mol weight	278.337
InChIKey	QNGQHEBFAUOYHC-UHFFFAOYSA-N
InChI	InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)
SMILES	CC1=NC=C(C[N+]2=CSC(CC(=O)[O-])=C2C)C(N)=N1

MNX internals

InChI (mnx)	InChI=1/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)
SMILES (mnx)	[CH3:1][C:7]1=[C:10]([CH2:3][C:11](=[O:17])[O-:18])[S:19][CH:6]=[N+:16]1[CH2:5][C:9]1=[CH:4][N:14]=[C:8]([CH3:2])[NH:15][C:12]1=[NH:13]

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:58438 chebi:58438 QNGQHEBFAUOYHC-UHFFFAOYSA-N	thiamine acetate thiamin acetate thiaminium carboxylate betaine {3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}acetate
seed.compound:cpd01852 seedM:cpd01852 QNGQHEBFAUOYHC-UHFFFAOYSA-N	Thiamin acetic acid 3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazole-5-acetate Thiamine acetic acid thiamin acetate thiamine acetate thiamine acetic acid
kegg.compound:C02892 keggC:C02892 QNGQHEBFAUOYHC-UHFFFAOYSA-O	Thiamine acetic acid Thiamin acetic acid
metacyc.compound:CPD-7101 metacycM:CPD-7101 QNGQHEBFAUOYHC-UHFFFAOYSA-N	thiamine acetate 3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazole-5-acetate thiamin acetate thiamine acetic acid
CHEBI:18306 chebi:18306 QNGQHEBFAUOYHC-UHFFFAOYSA-O	thiamine(1+) carboxylic acid 3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazol-5-acetic acid 3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazole-5-acetic acid 3-(2-methyl-4-amino-5-pyrimidylmethyl)-4-methylthiazole-5-acetic acid 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(carboxymethyl)-4-methylthiazolium 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(carboxymethyl)-4-methyl-1,3-thiazol-3-ium thiamin acetic acid thiamine acetic acid
chebi:15228 chebi:25749 chebi:26942 chebi:9531 keggC:M_C02892 seedM:M_cpd01852	secondary/obsolete/fantasy identifier