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2-(1-hydroxyethyl)thiamine diphosphate

PropertiesImage
MNX_IDMNXM1705 Image of MNXM1705
referencechebi:58939
formulaC14H20N4O8P2S
global charge-2
mol weight466.349
InChIKeyRRUVJGASJONMDY-UHFFFAOYSA-L
InChIInChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-2
SMILESCC1=NC(N)=C(C[N+]2=C(C(C)O)SC(CCOP(=O)([O-])OP(=O)([O-])[O-])=C2C)C=N1
MNX internals
InChI (mnx)InChI=1/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/t9? Image of MNXM1705
SMILES (mnx)[CH3:1][C:8]1=[C:12]([CH2:4][CH2:5][O:25][P:28](=[O:23])([O-:24])[O:26][P:27](=[O:20])([OH:21])[OH:22])[S:29][C:14]([CH:9]([CH3:2])[OH:19])=[N+:18]1[CH2:7][C:11]1=[CH:6][N:16]=[C:10]([CH3:3])[NH:17][C:13]1=[NH:15]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)10
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58939
chebi:58939
RRUVJGASJONMDY-UHFFFAOYSA-L 		2-(1-hydroxyethyl)thiamine diphosphate
2-(1-hydroxyethyl)thiamine diphosphate dianion
2-(1-hydroxyethyl)thiamine diphosphate(2-)
2-(1-hydroxyethyl)thiamine(1+) diphosphate(3-)
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-5-(2-diphosphonatoethyl)-4-methyl-1,3-thiazol-3-ium

CHEBI:978
chebi:978
RRUVJGASJONMDY-UHFFFAOYSA-O 		2-(1-hydroxyethyl)thiamine diphosphate
2-(alpha-Hydroxyethyl)thiamine diphosphate
2-Hydroxyethyl-ThPP
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium
hmdb:HMDB0003904
RRUVJGASJONMDY-UHFFFAOYSA-O 		2-(a-Hydroxyethyl)thiamine diphosphate
2-(a-Hydroxyethyl)thiamine diphosphoric acid
2-(alpha-Hydroxyethyl)thiamine diphosphate
2-(alpha-Hydroxyethyl)thiamine diphosphoric acid
2-(alpha-hydroxyethyl)thiamine diphosphate
2-(alpha-hydroxyethyl)thiamine diphosphoric acid
2-Hydroxyethyl-THPP
2-Hydroxyethyl-ThPP
3-[(4-amino-2-Methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)- P,p'-dioxide
3-[(4-amino-2-Methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-5-(2-hydroxyethyl)-4-methyl- 5-(trihydrogen pyrophosphate) (8ci)
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
Thiazolium

vmhM:M00561
vmhmetabolite:M00561
RRUVJGASJONMDY-UHFFFAOYSA-O 		2-(a-Hydroxyethyl)thiamine diphosphate
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium

bigg.metabolite:2ahethmpp
biggM:2ahethmpp 		2-(alpha-Hydroxyethyl)thiamine diphosphate

sabiork.compound:1839
sabiorkM:1839
kegg.compound:C05125
keggC:C05125
RRUVJGASJONMDY-UHFFFAOYSA-O 		2-(alpha-Hydroxyethyl)thiamine diphosphate
2-Hydroxyethyl-ThPP
hmdb:HMDB0304055
RRUVJGASJONMDY-UHFFFAOYSA-L 		2-(alpha-hydroxyethyl)thiamine diphosphate
2-(1-Hydroxyethyl)thiamine diphosphate
2-(1-Hydroxyethyl)thiamine diphosphate dianion
2-(1-Hydroxyethyl)thiamine diphosphoric acid
2-(1-Hydroxyethyl)thiamine diphosphoric acid dianion
2-(1-Hydroxyethyl)thiamine diphosphoric acid(2-)
2-(1-Hydroxyethyl)thiamine(1+) diphosphate(3-)
2-(1-Hydroxyethyl)thiamine(1+) diphosphoric acid(3-)
2-(alpha-hydroxyethyl)thiamine diphosphoric acid
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-thiazol-3-ium
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-{2-[(phosphonatooxyphosphinato)oxy]ethyl}-1,3-thiazol-3-ium

metacyc.compound:2-ALPHA-HYDROXYETHYL-THPP
metacycM:2-ALPHA-HYDROXYETHYL-THPP
RRUVJGASJONMDY-UHFFFAOYSA-L 		2-(alpha-hydroxyethyl)thiamine diphosphate
2-(alpha-hydroxyethyl)-TPP
2-(alpha-hydroxyethyl)-ThPP

seed.compound:cpd03049
seedM:cpd03049
RRUVJGASJONMDY-UHFFFAOYSA-M 		2-Hydroxyethyl-ThPP
2-(alpha-Hydroxyethyl)thiamine diphosphate
2-(alpha-hydroxyethyl)-TPP
2-(alpha-hydroxyethyl)-ThPP
2-(alpha-hydroxyethyl)thiamine diphosphate

vmhM:hethmpp
vmhmetabolite:hethmpp
RRUVJGASJONMDY-UHFFFAOYSA-O 		Hydroxy ethyl Thiamin diphosphate

hmdb:HMDB03904
biggM:M_2ahethmpp
keggC:M_C05125
seedM:M_cpd03049
vmhM:M_M00561
vmhM:M_hethmpp 		secondary/obsolete/fantasy identifier