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3-Hydroxybutyryl-CoA

CAT: 0804-HY-141465Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-141465Size:1 mg
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Description
3-Hydroxybutyryl-CoA is a metabolite which can be found in mouse or E.coli, et al. 3-Hydroxybutyryl-CoA has a 3-hydroxybutanoyl as the S-acyl component, and is an intermediate in the fermentation of butyric acid, and in the metabolism of lysine and tryptophan[1].
CAS Number
2871-66-1
UNSPSC
12352204
Target
Endogenous Metabolite
Type
Enzyme
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/3-hydroxybutyryl-coa.html
Solubility
10 mM in DMSO
Smiles
NC1=NC=NC2=C1N=CN2[C@H]3[C@H](O)[C@H](OP(O)(O)=O)[C@@H](COP(O)(OP(O)(OCC(C)([C@H](C(NCCC(NCCSC(CC(C)O)=O)=O)=O)O)C)=O)=O)O3
Molecular Formula
C25H42N7O18P3S
Molecular Weight
853.62
References & Citations
[1]ECMDB01166; M2MDB000280
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

3-Hydroxybutyryl-coa

3-hydroxybutanoyl-CoA is a hydroxybutanoyl-CoA having 3-hydroxybutanoyl as the S-acyl component. It has a role as a mouse metabolite. It is a hydroxybutanoyl-CoA and a 3-hydroxyacyl-CoA. It is functionally related to a butyryl-CoA and a 3-hydroxybutyric acid. It is a conjugate acid of a 3-hydroxybutanoyl-CoA(4-).

CAS Number2871-66-1
PubChem CID644065
IUPAC NameS-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxybutanethioate
Molecular FormulaC25H42N7O18P3S
Molecular Weight853.6
XLogP-5.9
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count22
Heavy Atom Count54
Formal Charge0
Complexity1450
SMILES
CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
InChI
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
Chemical Structure
2D Structure
2D structure of 3-Hydroxybutyryl-coa
CAS: 2871-66-1
CID: 644065
Formula: C25H42N7O18P3S
MW: 853.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight853.6
XLogP3-5.9
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count22
Exact Mass853.15198968
Monoisotopic Mass853.15198968
Topological Polar Surface Area409 Ų
Heavy Atom Count54
Formal Charge0
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GTR19233749-013-Hydroxybutyryl-CoA
TYD-02194-01(S) -3-Hydroxybutyryl-CoA
TYD-03293-01D-3-Hydroxybutyryl-CoA
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MBS1002415-01Recombinant Mycobacterium tuberculosis 3-hydroxybutyryl-CoA dehydrogenase (fadB2)
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MBS1126290-01Recombinant Thermoanaerobacterium thermosaccharolyticum 3-hydroxybutyryl-CoA dehydrogenase (hbd)
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