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5-Oxohexanoyl-CoA

CAT: 0931-TYD-03357-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-03357-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2245809-16-7
Target
Others
Related Pathways
Others
Bioactivity
5-Oxohexanoyl-CoA (5-Oxohexanoyl-coenzyme A) is a derivative of coenzyme A.
Smiles
O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCC(C)=O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C27H44N7O18P3S
Molecular Weight
879.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-oxohexanoyl-CoA
CAS Number2245809-16-7
PubChem CID148241585
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] 5-oxohexanethioate
Molecular FormulaC27H44N7O18P3S
Molecular Weight879.7
XLogP-5.7
Topological Polar Surface Area406
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count24
Heavy Atom Count56
Formal Charge0
Complexity1530
SMILES
CC(=O)CCCC(=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/c1-15(35)5-4-6-18(37)56-10-9-29-17(36)7-8-30-25(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
HTJZUXIVDIWZAK-HDRQGHTBSA-N
Chemical Structure
2D Structure
2D structure of 5-oxohexanoyl-CoA
CAS: 2245809-16-7
CID: 148241585
Formula: C27H44N7O18P3S
MW: 879.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight879.7
XLogP3-5.7
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
GTR19267636-015-Oxohexanoyl-CoA
GTR19253739-013-Hydroxy-5-oxohexanoyl-CoA
GTR19253018-012-Methyl-3-oxohexanoyl-CoA
HY-CE013926- (2-Hydroxyethoxy) -6-oxohexanoyl-CoA
AR-C08228-013-Oxohexanoyl Coenzyme A
HY-W008806-01N- (3-Oxohexanoyl) -L-homoserine lactone
CSB-DT2615N- (3-Oxohexanoyl) -DL- homoserine lactone
MBS9023107-01N-(3-Oxohexanoyl)-DL-homoserine lactone
HY-CE015565-Hydroxyoctanoyl-CoA
HY-CE015555-Hydroxyoctadecanoyl-CoA

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