DeepMet

Record Information
HMDB Status	expected
Creation Date	2024-02-20 23:42:20 UTC
Update Date	2025-03-21 17:59:22 UTC
HMDB ID	HMDB0013647
Metabolite Identification
DeepMet ID	DMID00020520
Name	Adenosine thiamine diphosphate
Frequency	197.1
Structure
Chemical Formula	C₂₂H₃₀N₉O₁₀P₂S+
Molecular Mass	674.1306
SMILES	Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)c2C)c(N)n1
InChI Key	YLSJMTRFGUMRTH-UHFFFAOYSA-O
Chemical Taxonomy
Kingdom	organic compounds
Superclass	nucleosides, nucleotides, and analogues
Class	purine nucleotides
Subclass	purine ribonucleotides
Direct Parent	purine ribonucleoside diphosphates
Geometric Descriptor	aromatic heteropolycyclic compounds
Alternative Parents	1,2-diols 4,5-disubstituted thiazoles azacyclic compounds heteroaromatic compounds hydrocarbon derivatives imidazoles imidolactams monoalkyl phosphates monosaccharides n-substituted imidazoles organic cations organic oxides organic pyrophosphates organopnictogen compounds oxacyclic compounds pentose phosphates primary amines purine ribonucleoside monophosphates purines and purine derivatives secondary alcohols tetrahydrofurans thiamine phosphates
Substituents	pentose phosphate purine ribonucleoside monophosphate monosaccharide pentose-5-phosphate imidazopyrimidine pyrimidine saccharide organic oxide purine ribonucleoside diphosphate aromatic heteropolycyclic compound imidazole thiamine organonitrogen compound organopnictogen compound organic cation imidolactam organoheterocyclic compound thiamine-phosphate azole 1,2-diol n-substituted imidazole alcohol azacycle tetrahydrofuran heteroaromatic compound organic pyrophosphate 4,5-disubstituted 1,3-thiazole oxacycle organic oxygen compound phosphoric acid ester monoalkyl phosphate secondary alcohol hydrocarbon derivative purine primary amine organic nitrogen compound thiazole organic phosphoric acid derivative amine alkyl phosphate organooxygen compound

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