UCSF

ZINC08215517

Substance Information

In ZINC since Heavy atoms Benign functionality
July 4th, 2006 26 No

Other Names:

ase

154-87-0; Cocarboxylase (JAN/INN); Coenzymate (TN); D01225; Thiamine pyrophosphate

154-87-0; TDP; THIAMINE-PYROPHOSPHATE; TPP; ThPP; Thaimine pyrophosphate; thiamin diphosphate; thiamin pyrophosphate; thiamin-PPi; thiamine diphosphate; thiamine pyrophosphate; thiamine-PPi

2-[3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazoniol-5-yl]Ethyl dihydrogen diphosphate

23883-45-6; Bivitasi (TN); Cocarboxylase hydrochloride; D07739

3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)thiazolium chloride, monohydrochloride; Cocarboxylase hydrochloride; Cocarboxylase monohydrochloride; LS-150415; Thiamine diphosphate hydro

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium chloride; Coenzymate; Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride, P,P'-dioxide; th

C00068; TPP; ThPP; Thiamin diphosphate; Thiamin pyrophosphate; Thiamine diphosphate

CHEBI:26943

Co-Carboxylase (BAN

cocarboxilasa; cocarboxylase; cocarboxylasum

Cocarboxylase (DCF

DCF

INN

JAN

LS-187254

MFCD00038740

MI)

MI); Co-Carboxylase (BAN)

QB-9985

Thaimine pyrophosphate; thiamin diphosphate; thiamin pyrophosphate; thiamin-PPi; thiamine diphosphate; Thiamine pyrophosphate; Thiamine pyrophosphic acid; thiamine-PPi; thiamine-pyrophosphate; ThPP; TPP

Thaimine pyrophosphate;Thiamin diphosphate;Thiamin pyrophosphate;Thiamin-PPi;Thiamine diphosphate;Thiamine pyrophosphate;Thiamine-PPi;Thiamine-pyrophosphate;ThPP;TPP

Thiamin Diphosphate

thiamine diphosphate

thiamine diphosphate; thiamine diphosphate dianion; thiamine diphosphate(2-)

Thiamine pyrophosphate

Thiamine pyrophosphate chloride

thiamine(1+) diphosphate

thiamine(1+) diphosphate chloride

thiamine(1+) diphosphate(3-)

TPP; ThPP; Thaimine pyrophosphate; Thiamin diphosphate; Thiamin pyrophosphate; Thiamin-PPi; Thiamine diphosphate; Thiamine pyrophosphate; Thiamine-PPi; Thiamine-pyrophosphate

TPP; ThPP; Thiamin diphosphate; Thiamin pyrophosphate; Thiamine diphosphate

TPP;ThPP;Thaimine pyrophosphate;Thiamin diphosphate;Thiamin pyrophosphate;Thiamin-PPi;Thiamine diphosphate;Thiamine pyrophosphate;Thiamine-PPi;Thiamine-pyrophosphate

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.75 4.38 -217.61 2 11 -2 177 422.296 8
Mid Mid (pH 6-8) -4.75 3.22 -112.63 3 11 -1 175 423.304 8
Lo Low (pH 4.5-6) -4.75 3.67 -154.1 4 11 0 176 424.312 8

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.72e-01 g/l DrugBank-experimental
UniProt Database Links ACOA_BACSU; ACOA_CUPNH; ACOB_BACSU; ACOB_CUPNH; APBE_BUCAP; APBE_BUCBP; APBE_CHLMU; APBE_CHLPN; APBE_CHLTR; APBE_ECO57; APBE_ECOLI; APBE_HAEIN; APBE_SALTY; APBE_TREPA; CAYP1_CANFA; CHDH_AZOSP; COMDE_METAC; COME_METJA; COME_METTH; DAS_CANBO; DAS_PICAN; DCI ChEBI
UniProt Database Links ACOA_BACSU; ACOB_BACSU; ACOB_CUPNH; APBE_BUCAP; APBE_BUCBP; APBE_CHLMU; APBE_CHLPN; APBE_CHLTR; APBE_ECO57; APBE_ECOLI; APBE_HAEIN; APBE_SALTY; APBE_TREPA; CAYP1_CANFA; CHDH_AZOSP; COMDE_METAC; COME_METJA; COME_METTH; DCIP_AZOBR; DCIP_ENTCL; GCL_ECO57; GC ChEBI
UniProt Database Links APBE_BUCAP; APBE_BUCBP; APBE_CHLMU; APBE_CHLPN; APBE_CHLTR; APBE_ECO57; APBE_ECOLI; APBE_HAEIN; APBE_SALTY; APBE_TREPA; COMDE_METAC; COMD_METJA; COMD_METTH; COME_METJA; DAS_CANBO; DAS_PICAN; DCIP_AZOBR; DCIP_ENTCL; DHTK1_CAEEL; DHTK1_DANRE; DHTK1_DICDI; D ChEBI
PUBCHEM_PATENT_ID EP1007099A1; EP1010755A1; US5922704; US6149924; WO1999002192A1; WO2000004870A2 IBM Patent Data
Reactome Database Links REACT_11233; REACT_1450; REACT_1629; REACT_1730; REACT_1811; REACT_25070; REACT_25137 ChEBI
Reactome Database Links REACT_12462; REACT_12543; REACT_17035; REACT_1813; REACT_1865; REACT_66; REACT_983 ChEBI
Patent Database Links US2006148042; US2007212759; WO2007105203 ChEBI

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description Species
Alpha-oxidation of phytanate
Branched-chain amino acid catabolism
Citric acid cycle (TCA cycle)
Insulin effects increased synthesis of Xylulose-5-Phosphate
Lysine catabolism
Pentose phosphate pathway (hexose monophosphate shunt)
Pyruvate metabolism
Regulation of pyruvate dehydrogenase (PDH) complex
Vitamin B1 (thiamin) metabolism

Analogs ( Draw Identity 99% 90% 80% 70% )