thiamine diphosphate

Chemical Formula:

C₁₂H₁₆N₄O₇P₂S

Molecular Weight:

422.288 Daltons

Monoisotopic Mass:

425.04496769540003 Daltons

SMILES:

CC1([N+](=CSC(CCOP([O-])(=O)OP([O-])(=O)[O-])=1)CC2(C=NC(C)=NC(N)=2))

InChI:

1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-2

InChIKey:

AYEKOFBPNLCAJY-UHFFFAOYSA-L

Synonyms

Databases

MetaCyc: THIAMINE-PYROPHOSPHATE

RefMet: Thiamine diphosphate

BiGG: thmpp

HMDB: HMDB01372

ChemSpider: 13082024

PubChem (CID): 15938963 1132

ChEBI: 58937 9532

CAS: 154-87-0

KEGG: C00068

PupChem (SID): 3368

CHEMBL: CHEMBL1236235 CHEMBL1236376

PDB-CCD: TDP TPP

3DMET: B01146

NIKKAJI: J184.400H J232.214E

Seed: cpd00056

MetaNetX: MNXM256

KNApSAcK: C00019627