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Hexanoyl Coenzyme A

CAT: 1596-AR-C08229-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C08229-01Size:10 Units
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CAS Number
5060-32-2
Molecular Formula
C27H46N7O17P3S
Molecular Weight
865.68
API Name
Coenzyme

Chemical Information

Hexanoyl-CoA

Hexanoyl-CoA is a medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a saturated fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is functionally related to a coenzyme A and a hexanoic acid. It is a conjugate acid of a hexanoyl-CoA(4-).

CAS Number5060-32-2
PubChem CID449118
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] hexanethioate
Molecular FormulaC27H46N7O17P3S
Molecular Weight865.7
XLogP-3.7
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count24
Heavy Atom Count55
Formal Charge0
Complexity1450
SMILES
CCCCCC(=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/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
InChIKey
OEXFMSFODMQEPE-HDRQGHTBSA-N
Chemical Structure
2D Structure
2D structure of Hexanoyl-CoA
CAS: 5060-32-2
CID: 449118
Formula: C27H46N7O17P3S
MW: 865.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight865.7
XLogP3-3.7
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count24
Exact Mass865.18837519
Monoisotopic Mass865.18837519
Topological Polar Surface Area389 Ų
Heavy Atom Count55
Formal Charge0
Complexity1450
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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HY-148869AHexanoyl-coenzyme A (triammonium)
MBS392487-01Hexanoyl Coenzyme A Li Salt
A-28-5MGHexanoyl Coenzyme A, Free acid
A-26-25MGHexanoyl Coenzyme A, Lithium salt
sc-215148AHexanoyl coenzyme A trilithium salt
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