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3-carboxy-1-hydroxypropylthiamine diphosphate

PropertiesImage
MNX_IDMNXM3480 Image of MNXM3480
referencechebi:1463
formulaC16H25N4O10P2S
global charge1
mol weight527.409
InChIKeyZWUKRGPVMMTMAF-UHFFFAOYSA-O
InChIInChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1
SMILESCC1=NC(N)=C(C[N+]2=C(C(O)CCC(=O)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C=N1
MNX internals
InChI (mnx)InChI=1/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/t12? Image of MNXM3480
SMILES (mnx)[CH3:1][C:9]1=[C:13]([CH2:5][CH2:6][O:29][P:32](=[O:27])([O-:28])[O:30][P:31](=[O:24])([OH:25])[OH:26])[S:33][C:16]([CH:12]([CH2:3][CH2:4][C:14](=[O:22])[OH:23])[OH:21])=[N+:20]1[CH2:8][C:11]1=[CH:7][N:18]=[C:10]([CH3:2])[NH:19][C:15]1=[NH:17]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 5
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:1463
chebi:1463
ZWUKRGPVMMTMAF-UHFFFAOYSA-O 		3-carboxy-1-hydroxypropylthiamine diphosphate
2-(3-carboxy-1-hydroxypropyl)thiamine diphosphate
3-Carboxy-1-hydroxypropyl-ThPP
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium

bigg.metabolite:HC01435
biggM:HC01435
seed.compound:cpd03189
seedM:cpd03189
sabiork.compound:2784
sabiorkM:2784
ZWUKRGPVMMTMAF-UHFFFAOYSA-K
ZWUKRGPVMMTMAF-UHFFFAOYSA-L
ZWUKRGPVMMTMAF-UHFFFAOYSA-O 		3-Carboxy-1-hydroxypropyl-ThPP

vmhM:HC01435
vmhmetabolite:HC01435
ZWUKRGPVMMTMAF-UHFFFAOYSA-K 		3-Carboxy-1-hydroxypropyl-ThPP
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

kegg.compound:C05381
keggC:C05381
ZWUKRGPVMMTMAF-UHFFFAOYSA-O 		3-Carboxy-1-hydroxypropyl-ThPP
Succinate semialdehyde-thiamin diphosphate
hmdb:HMDB0006744
ZWUKRGPVMMTMAF-UHFFFAOYSA-O 		3-Carboxy-1-hydroxypropylthiamine diphosphate
2-(3-Carboxy-1-hydroxypropyl)thiamine diphosphate
2-(3-Carboxy-1-hydroxypropyl)thiamine diphosphoric acid
3-Carboxy-1-hydroxypropyl-THPP
3-Carboxy-1-hydroxypropylthiamine diphosphoric acid
3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
3-carboxy-1-hydroxypropyl-thpp
Succinate semialdehyde-thiamin diphosphate
Succinic acid semialdehyde-thiamin diphosphoric acid

hmdb:HMDB06744
biggM:M_HC01435
keggC:M_C05381
seedM:M_cpd03189
vmhM:M_HC01435 		secondary/obsolete/fantasy identifier