UCSF

ZINC30724600

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 1st, 2009 30 No

Popular Name: Thiamine triphosphate Thiamine triphosphate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 15666-52-1 , 3475-65-8

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) -5.14 4.24 -323.66 2 14 -3 227 501.267 10 ↓
Mid Mid (pH 6-8) -5.14 3.08 -199.04 3 14 -2 224 502.275 10 ↓
Lo Low (pH 4.5-6) -5.14 3.53 -233.69 4 14 -1 225 503.283 10 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links COFE_METJA; ENPP1_HUMAN; ENPP1_MOUSE; ENPP1_RAT; ENTP4_HUMAN; IDE_HUMAN; MOBB_ECOLI; NCPP_ECOLI; NDT1_ARATH; NDT2_ARATH; NTPA_METJA; NTPCR_BOVIN; NTPCR_HUMAN; NTPCR_MOUSE; NTPTH_AERPE; NTPTH_AQUAE; NTPTH_ARCFU; NTPTH_CALMQ; NTPTH_HYPBU; NTPTH_IGNH4; NTPTH ChEBI
Reactome Database Links REACT_25070; REACT_25137 ChEBI
UniProt Database Links THTPA_BOVIN; THTPA_HUMAN; THTPA_MACFA; THTPA_MOUSE; THTPA_RAT ChEBI

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description Species
Vitamin B1 (thiamin) metabolism

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