Molecule

4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-)

AlkaPlorer ID: AK010232

Synonym: '', '4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE', '4-methyl-5-(2-phosphonatooxyethyl)thiazole dianion', '4-methyl-5-(2-phosphonatooxyethyl)thiazole', '4-methyl-5-(2-phosphonooxyethyl)thiazole', 'PHOSPHORIC ACID MONO-2-(4-METHYL-THIAZOL-5-YL)-ETHYL ESTER', '4-Methyl-5-(2-phosphoethyl)-thiazole', '4-Methyl-5-(2-phosphono-oxyethyl)-thiazole', '4-methyl-5-(2-phosphonooxyethyl)-thiazole', '4-methyl-5-(2-phosphooxyethyl)-thiazole', '4-Metyl-5-(beta-hydroxyethyl)thiazole phosphate'

IUPAC Name: 2-(4-methyl-1,3-thiazol-5-yl)ethyl phosphate

Structure

SMILES: CC1=C(CCOP(=O)([O-])[O-])SC=N1

InChI: InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2

InChIKey: OCYMERZCMYJQQO-UHFFFAOYSA-L

Reference

PubChem CID: 25245616

NPASS: NPC323292

COCONUT: CNP0085553

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Saccharomyces cerevisiae	Saccharomyces	Saccharomycetaceae	Saccharomycetales	Saccharomycetes	Ascomycota	Fungi	Eukaryota
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Properties Information

Molecule Weight: 221.174

TPSA？: 85.31

MolLogP？: -0.1606800000000001

Number of H-Donors: 0

Number of H-Acceptors: 6

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT002001	CC(=O)C(=O)O.CC(=O)O.Cc1ncsc1CCOP(=O)(O)O.NCCCC(=O)O>>CC(=O)OCC[C@H](N)C(=O)O	MNXR146550
AKRT002058	CC(=O)C(=O)O.Cc1ncsc1CCOP(=O)(O)O>>O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O	MNXR146550
AKRT004166	CC(=O)OCC[C@H](N)C(=O)O.NCC(=O)O.N[C@@H](CS)C(=O)O.O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O>>Cc1ncsc1CCOP(=O)(O)O	MNXR144674
AKRT015264	Cc1nc(C(=O)O)sc1CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O>>Cc1ncsc1CCOP(=O)(O)O	RXNQT-4301
AKRT015376	Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(=N)[nH]1.Cc1ncsc1CCOP(=O)(O)O>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(=N)[nH]1	None
AKRT015378	Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1.Cc1ncsc1CCOP(=O)(O)O>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1	R03223
AKRT015442	Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(=N)[nH]1>>Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(=N)[nH]1.Cc1ncsc1CCOP(=O)(O)O	None
AKRT015445	Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(=N)[nH]1>>Cc1ncsc1CCOP(=O)(O)O	enzymemap_40255
AKRT015448	Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1>>Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1.Cc1ncsc1CCOP(=O)(O)O	None
AKRT015451	Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1>>Cc1ncsc1CCOP(=O)(O)O	enzymemap_40255
AKRT015484	Cc1ncsc1CCO>>Cc1ncsc1CCOP(=O)(O)O	THIAZOLSYN3-RXN
AKRT015486	Cc1ncsc1CCOP(=O)(O)O.Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(=N)[nH]1>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(=N)[nH]1	enzymemap_40385
AKRT015487	Cc1ncsc1CCOP(=O)(O)O.Cc1ncc(COP(=O)(O)OP(=O)(O)O)c(N)n1>>Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1	enzymemap_40385
AKRT015488	Cc1ncsc1CCOP(=O)(O)O.NCCCC(=O)O>>N[C@@H](CS)C(=O)O	MNXR146550
AKRT015489	Cc1ncsc1CCOP(=O)(O)O.O=C=O>>N=CC(=O)O	MNXR104861
AKRT015490	Cc1ncsc1CCOP(=O)(O)O.O=C=O>>N[C@@H](CS)C(=O)O	MNXR104858
AKRT015491	Cc1ncsc1CCOP(=O)(O)O.OCc1ccc(O)cc1>>CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O	MNXR104858
AKRT015492	Cc1ncsc1CCOP(=O)(O)O>>CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O	MNXR104861