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3-Ketohexanoyl Coenzyme A, Free acid

CAT: 0013-GTR19260759-01Size: 1 mgDry Ice: NoHazardous: No
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Description
3-Ketohexanoyl Coenzyme A, Free acid
CAS Number
19774-86-8
Product Name Alternative
Lactoyl Coenzyme A, Lactyl-CoA, 2-Hydroxyproprionyl-CoA, β-Hydroxypropionyl coenzyme A
Purity
≥ 95%
Smiles
O=C (CCNC (C (C (C) (COP (O) (OP (O) (OCC (C (C1O) OP (O) (O) =O) OC1N (C2=NC=N3) C=NC2=C3N) =O) =O) C) O) =O) NCCSC (CC (CCC) =O) =O
Molecular Formula
C27H44N7O18P3S
Molecular Weight
879.66 g/mol
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Coenzyme A, S-(3-oxohexanoate)

3-oxohexanoyl-CoA is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxohexanoic acid. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is functionally related to a hexanoyl-CoA and a 3-oxohexanoic acid. It is a conjugate acid of a 3-oxohexanoyl-CoA(4-).

CAS Number19774-86-8
PubChem CID3082152
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-oxohexanethioate
Molecular FormulaC27H44N7O18P3S
Molecular Weight879.7
XLogP-5
Topological Polar Surface Area406
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count24
Heavy Atom Count56
Formal Charge0
Complexity1530
SMILES
CCCC(=O)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
InChI
InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1
InChIKey
NFOYYXQAVVYWKV-HDRQGHTBSA-N
Chemical Structure
2D Structure
2D structure of Coenzyme A, S-(3-oxohexanoate)
CAS: 19774-86-8
CID: 3082152
Formula: C27H44N7O18P3S
MW: 879.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight879.7
XLogP3-5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count24
Exact Mass879.16763975
Monoisotopic Mass879.16763975
Topological Polar Surface Area406 Ų
Heavy Atom Count56
Formal Charge0
Complexity1530
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
A-84-5MG3-Ketohexanoyl Coenzyme A, Free acid
A-02-25MGCoenzyme A, Free Acid
401-001Coenzyme A (free acid)
BIA0812-01Coenzyme A Free Acid
A-79-1MG3-Hydroxypropionyl Coenzyme A, Free acid
A-50-10MGPhenylacetyl Coenzyme A, Free acid
A-47-25MGAcetoacetyl Coenzyme A, Free acid
A-41-25MGMethylmalonyl Coenzyme A, Free acid
A-38-25MGSuccinyl Coenzyme A, Free acid
A-32-100MGMalonyl Coenzyme A, Free Acid

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