thiamine

Chemical Formula:

C₁₂H₁₇N₄OS

Molecular Weight:

265.352 Daltons

Monoisotopic Mass:

265.1123068786 Daltons

SMILES:

CC1([N+](=CSC(CCO)=1)CC2(C=NC(C)=NC(N)=2))

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

InChIKey:

JZRWCGZRTZMZEH-UHFFFAOYSA-N

Synonyms

Databases

MetaCyc: THIAMINE

RefMet: Thiamine

BiGG: thm

MetaboLights: MTBLC18385

HMDB: HMDB00235

DRUGBANK: DB00152

ChemSpider: 1098

PubChem (CID): 1130

ChEBI: 18385

CAS: 59-43-8 67-03-8

KEGG: C00378

MediaDB: compounds/361/

MetaNetX: MNXM322

NIKKAJI: J203.781E

3DMET: B00096

PDB-CCD: VIB

KNApSAcK: C00000775

CHEMBL: CHEMBL1547

PupChem (SID): 3668