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

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thiamine

	Properties	Image
MNX_ID	MNXM730135
reference	chebi:18385
formula	C₁₂H₁₇N₄OS
global charge	1
mol weight	265.362
InChIKey	JZRWCGZRTZMZEH-UHFFFAOYSA-N
InChI	InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
SMILES	CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(N)=N1

MNX internals

InChI (mnx)	InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
SMILES (mnx)	[CH3:1][C:8]1=[C:11]([CH2:3][CH2:4][OH:17])[S:18][CH:7]=[N+:16]1[CH2:6][C:10]1=[CH:5][N:14]=[C:9]([CH3:2])[NH:15][C:12]1=[NH:13]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	26
in models (compartimentalized)	26

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-196934 reactomeM:R-ALL-196934 reactome:R-ALL-199622 reactomeM:R-ALL-199622 CHEBI:18385 chebi:18385 JZRWCGZRTZMZEH-UHFFFAOYSA-N	thiamine 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium Aneurin Antiberiberi factor Thiamin Thiamine Vitamin B1 thiamine cation thiamine ion thiamine(1+) thiamine(1+) ion thiaminium vitamin B1
bigg.metabolite:thm biggM:thm envipath:...226a589d76df envipathM:...226a589d76df JZRWCGZRTZMZEH-UHFFFAOYSA-N	Thiamin
hmdb:HMDB0000235 JZRWCGZRTZMZEH-UHFFFAOYSA-N	Thiamine 3-(4-AMINO-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazol-3-ium 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium Aneurin Antiberiberi factor Apate drops Beatine Bedome Begiolan Benerva Bequin Berin Betalin S Betaxin Bethiazine Beuion Bevitex Bevitine Bewon Biamine Bithiamin Biuno Bivatin Bivita Cernevit-12 Clotiamina Eskapen Eskaphen Hybee Lixa-beta Metabolin Mononitrate, thiamine Slowten THD Thiadoxine Thiamin Thiaminal Thiamine mononitrate Thiamine(1+) ion Thiaminium Thiamol Thiavit Tiamidon Tiaminal Trophite VIB Vetalin S Vinothiam Vitamin b 1 Vitamin b1 Vitaneuron thiamine
kegg.compound:C00378 keggC:C00378 JZRWCGZRTZMZEH-UHFFFAOYSA-N	Thiamine Aneurin Antiberiberi factor Thiamin Vitamin B1
vmhM:thm vmhmetabolite:thm JZRWCGZRTZMZEH-UHFFFAOYSA-N	Thiamin 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
seed.compound:cpd00305 seedM:cpd00305 JZRWCGZRTZMZEH-UHFFFAOYSA-N	Thiamin Aneurin Antiberiberi factor THI Thiamine Vitamin B1 thiamin thiamine thm vitamin B1
CHEBI:49107 chebi:49107 JZRWCGZRTZMZEH-UHFFFAOYSA-O	thiamine(2+) 3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium 3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium thiamine dication
metacyc.compound:THIAMINE metacycM:THIAMINE JZRWCGZRTZMZEH-UHFFFAOYSA-N	thiamine thiamin vitamin B1
hmdb:HMDB00235 chebi:15227 chebi:26941 chebi:46393 chebi:9530 biggM:M_thm keggC:M_C00378 seedM:M_cpd00305 vmhM:M_thm	secondary/obsolete/fantasy identifier