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5-Oxooctanoyl-CoA

CAT: 0804-HY-CE01386Size: 1 EachDry Ice: NoHazardous: No
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Description
5-Oxooctanoyl-CoA (5-Oxooctanoyl-coenzyme A) is a coenzyme A derivative[1].
CAS Number
2245809-17-8
Product Name Alternative
5-Oxooctanoyl-coenzyme A
UNSPSC
12352204
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Metabolic Disease
Smiles
O=C(CCCC(CCC)=O)SCCNC(CCNC([C@H](O)C(C)(COP(O)(OP(O)(OC[C@@H]1[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](N2C=NC3=C(N)N=CN=C32)O1)=O)=O)C)=O)=O
Molecular Formula
C29H48N7O18P3S
Molecular Weight
907.71
References & Citations
[1]5-Oxooctanoyl-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

5-oxooctanoyl-CoA
CAS Number2245809-17-8
PubChem CID154368135
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-oxooctanethioate
Molecular FormulaC29H48N7O18P3S
Molecular Weight907.7
XLogP-4.9
Topological Polar Surface Area406
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count26
Heavy Atom Count58
Formal Charge0
Complexity1560
SMILES
CCCC(=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/C29H48N7O18P3S/c1-4-6-17(37)7-5-8-20(39)58-12-11-31-19(38)9-10-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1
InChIKey
GEGPWPSFJWVYTG-CECATXLMSA-N
Chemical Structure
2D Structure
2D structure of 5-oxooctanoyl-CoA
CAS: 2245809-17-8
CID: 154368135
Formula: C29H48N7O18P3S
MW: 907.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight907.7
XLogP3-4.9
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count26
Exact Mass907.19893987
Monoisotopic Mass907.19893987
Topological Polar Surface Area406 Ų
Heavy Atom Count58
Formal Charge0
Complexity1560
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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TYD-03465-017-Methyl-3-oxooctanoyl-CoA
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MBS5771977N-(3-Oxooctanoyl)-DL-homoserine lactone
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