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

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thiamine triphosphate

	Properties	Image
MNX_ID	MNXM1341
reference	chebi:58938
formula	C₁₂H₁₆N₄O₁₀P₃S
global charge	-3
mol weight	501.267
InChIKey	IWLROWZYZPNOFC-UHFFFAOYSA-K
InChI	InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-3
SMILES	CC1=NC(N)=C(C[N+]2=CSC(CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])=C2C)C=N1

MNX internals

InChI (mnx)	InChI=1/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)
SMILES (mnx)	[CH3:1][C:8]1=[C:11]([CH2:3][CH2:4][O:24][P:28]([OH:20])(=[O:21])[O:26][P:29](=[O:22])([O-:23])[O:25][P:27](=[O:17])([OH:18])[OH:19])[S:30][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)	7
in models (compartimentalized)	8

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58938 chebi:58938 IWLROWZYZPNOFC-UHFFFAOYSA-K	thiamine triphosphate 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-{[oxido({[oxido(phosphonatooxy)phosphoryl]oxy})phosphoryl]oxy}ethyl)-1,3-thiazol-3-ium TTP(3-) thiamin triphosphate trianion thiamin triphosphate(3-) thiamine triphosphate trianion thiamine triphosphate(3-) thiamine(1+) triphosphate(4-)
bigg.metabolite:thmtp biggM:thmtp IWLROWZYZPNOFC-UHFFFAOYSA-K	Thiamin triphosphate
kegg.compound:C03028 keggC:C03028 IWLROWZYZPNOFC-UHFFFAOYSA-O	Thiamin triphosphate Thiamine triphosphate
seed.compound:cpd01937 seedM:cpd01937 IWLROWZYZPNOFC-UHFFFAOYSA-L	Thiamin triphosphate Thiamine triphosphate thiamin triphosphate thiamine triphosphate thmtp
hmdb:HMDB0001512 IWLROWZYZPNOFC-UHFFFAOYSA-O	Thiamine triphosphate 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,8,8-trihydroxy-4,6,8-trioxido-3,5,7-trioxa-4,6,8-triphosphaoct-1-yl)-thiazolium 3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium THTP TTP Thiamin triphosphate Thiamin triphosphoric acid Thiamine triphosphate ester Thiamine triphosphoric acid Thiamine triphosphoric acid ester Triphosphate, thiamin Triphosphate, thiamine thiamin triphosphate
sabiork.compound:1731 sabiorkM:1731 IWLROWZYZPNOFC-UHFFFAOYSA-O	Thiamine triphosphate Thiamin triphosphate
metacyc.compound:CPD-611 metacycM:CPD-611 IWLROWZYZPNOFC-UHFFFAOYSA-K	thiamine triphosphate thiamin triphosphate
CHEBI:18284 chebi:18284 IWLROWZYZPNOFC-UHFFFAOYSA-N	thiamine(1+) triphosphate(1-) 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl trihydrogen triphosphate 5-(2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethoxy)-1,3,5-trihydroxytriphosphoxan-1-olate 1,3,5-trioxide TTP thiamin triphosphate thiamine triphosphate
vmhM:thmtp vmhmetabolite:thmtp IWLROWZYZPNOFC-UHFFFAOYSA-K	thiamine(1+) triphosphate(4-) 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
reactome:R-ALL-964965 reactomeM:R-ALL-964965 CHEBI:9534 chebi:9534 IWLROWZYZPNOFC-UHFFFAOYSA-O	thiamine(1+) triphosphate 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,8,8-trihydroxy-4,6,8-trioxido-3,5,7-trioxa-4,6,8-triphosphaoct-1-yl)-thiazolium 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(triphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium TTP ThTP thiamin triphosphate thiamine triphosphate thiamine triphosphoric acid ester
hmdb:HMDB01512 chebi:15232 chebi:26946 biggM:M_thmtp keggC:M_C03028 seedM:M_cpd01937 vmhM:M_thmtp	secondary/obsolete/fantasy identifier