Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2075)
Drug Name
Hydroxybutyryl-CoA
Synonyms
CoA(4:0(OH)); Beta-hydroxybutyryl-CoA; Coenzyme A, 3-hydroxybutyryl-; Coenzyme A, S-(3-hydroxybutanoate); LMFA07050212; QHHKKMYHDBRONY-RMNRSTNRSA-N; S-(3-hydroxybutanoyl)-CoA; S-(3-hydroxybutanoyl)-coenzyme A; S-(3-hydroxybutyryl)-CoA; S-(3-hydroxybutyryl)-coenzyme A; beta-Hydroxybutyryl-coenzyme A; beta-hydroxybutyryl-CoA; 2871-66-1; 3-Hydroxybutyryl CoA; 3-Hydroxybutyryl-coenzyme A; 3-hydroxybutanoyl-CoA; 3-hydroxybutanoyl-coenzyme a; 3-hydroxybutyryl-CoA; 3HC; AC1LD8I5; C05116; CHEBI:37050; DB03612; DTXSID90951355; SCHEMBL60564
Indication Discovery agent Investigative [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 853.6 Topological Polar Surface Area 409
Heavy Atom Count 54 Rotatable Bond Count 22
Hydrogen Bond Donor Count 10 Hydrogen Bond Acceptor Count 23
Cross-matching ID
PubChem CID
644065
ChEBI ID
CHEBI:37050
CAS Number
2871-66-1
Formula
C25H42N7O18P3S
Canonical SMILES
CC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
InChI
1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1
InChIKey
QHHKKMYHDBRONY-RMNRSTNRSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Unclear DM009999 N. A. Hydrolysis - Hydrolysis 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007043 Hydroxybutyryl-CoA Unclear Hydrolysis - Hydrolysis ACOT13 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Acyl-CoA thioesterase 13 (ACOT13) DME0516 Homo sapiens
ACO13_HUMAN
3.1.2.20
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Acyl-CoA thioesterase 13 (ACOT13) DME0516 Km = 0.11 microM
ACO13_HUMAN
[2]
References
1 Characterization of a beta-hydroxybutyryl-CoA dehydrogenase from Mycobacterium tuberculosis. Microbiology. 2010 Jul;156(Pt 7):1975-1982.
2 The mechanisms of human hotdog-fold thioesterase 2 (hTHEM2) substrate recognition and catalysis illuminated by a structure and function based analysis. Biochemistry. 2009 Feb 17;48(6):1293-304.

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