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2-methyl-1-hydroxypropylthiamine diphosphate

PropertiesImage
MNX_IDMNXM739354 Image of MNXM739354
referencechebi:48522
formulaC16H27N4O8P2S
global charge1
mol weight497.427
InChIKeySSYCSHKTIOHFEZ-UHFFFAOYSA-O
InChIInChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1
SMILESCC1=NC=C(C[N+]2=C(C(O)C(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N1
MNX internals
InChI (mnx)InChI=1/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/t14? Image of MNXM739354
SMILES (mnx)[CH3:1][CH:9]([CH3:2])[CH:14]([C:16]1=[N+:20]([CH2:8][C:12]2=[CH:7][N:18]=[C:11]([CH3:4])[NH:19][C:15]2=[NH:17])[C:10]([CH3:3])=[C:13]([CH2:5][CH2:6][O:27][P:30](=[O:25])([O-:26])[O:28][P:29](=[O:22])([OH:23])[OH:24])[S:31]1)[OH:21]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:48522
chebi:48522
SSYCSHKTIOHFEZ-UHFFFAOYSA-O 		2-methyl-1-hydroxypropylthiamine diphosphate
1-hydroxy-2-methylpropyl-thiamine diphosphate
1-hydroxy-2-methylpropyl-thiamine pyrophosphate
2-Methyl-1-hydroxypropyl-TPP
2-Methyl-1-hydroxypropyl-ThPP
2-methyl-1-hydroxypropyl-thiamine diphosphate
2-methyl-1-hydroxypropyl-thiamine pyrophosphate
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium

seed.compound:cpd14700
seedM:cpd14700
SSYCSHKTIOHFEZ-UHFFFAOYSA-M 		2-Methyl-1-hydroxypropyl-TPP
2-Methyl-1-hydroxypropyl-ThPP

vmhM:2m1hptpp
vmhmetabolite:2m1hptpp
SSYCSHKTIOHFEZ-UHFFFAOYSA-L 		2-Methyl-1-hydroxypropyl-TPP
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium
hmdb:HMDB0006866
SSYCSHKTIOHFEZ-UHFFFAOYSA-O 		2-Methyl-1-hydroxypropyl-ThPP
1-Hydroxy-2-methylpropyl-thiamine diphosphate
1-Hydroxy-2-methylpropyl-thiamine diphosphoric acid
1-Hydroxy-2-methylpropyl-thiamine pyrophosphate
1-Hydroxy-2-methylpropyl-thiamine pyrophosphoric acid
2-Methyl-1-hydroxypropyl-THPP
2-Methyl-1-hydroxypropyl-TPP
2-Methyl-1-hydroxypropyl-thiamine diphosphate
2-Methyl-1-hydroxypropyl-thiamine diphosphoric acid
2-Methyl-1-hydroxypropyl-thiamine pyrophosphate
2-Methyl-1-hydroxypropyl-thiamine pyrophosphoric acid
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium

kegg.compound:C15976
keggC:C15976
SSYCSHKTIOHFEZ-UHFFFAOYSA-O 		2-Methyl-1-hydroxypropyl-ThPP
2-Methyl-1-hydroxypropyl-TPP

hmdb:HMDB06866
chebi:29142
chebi:45938
keggC:M_C15976
seedM:M_cpd14700
vmhM:M_2m1hptpp 		secondary/obsolete/fantasy identifier