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4-Oxooctanoyl-CoA

CAT: 0931-TYD-03791-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-03791-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2245809-15-6
Target
Others
Related Pathways
Others
Bioactivity
4-Oxooctanoyl-CoA (4-Oxooctanoyl-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(CCC(CCCC)=O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C29H48N7O18P3S
Molecular Weight
907.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

S-[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] 4-oxooctanethioate
CAS Number2245809-15-6
PubChem CID178203655
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] 4-oxooctanethioate
Molecular FormulaC29H48N7O18P3S
Molecular Weight907.7
XLogP-4.7
Topological Polar Surface Area406
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count26
Heavy Atom Count58
Formal Charge0
Complexity1560
SMILES
CCCCC(=O)CCC(=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/c1-4-5-6-17(37)7-8-20(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
FGDJOGQPAWPNAJ-CECATXLMSA-N
Chemical Structure
2D Structure
2D structure of S-[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] 4-oxooctanethioate
CAS: 2245809-15-6
CID: 178203655
Formula: C29H48N7O18P3S
MW: 907.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight907.7
XLogP3-4.7
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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Alternative Products

CatalogName
HY-CE014474-Oxooctanoyl-CoA
HY-CE014356-Oxooctanoyl-CoA
HY-CE013577-Oxooctanoyl-CoA
HY-CE013865-Oxooctanoyl-CoA
HY-CE011433-Oxooctanoyl-CoA
HY-CE013257-Methyl-3-oxooctanoyl-CoA
GW3536-25mgN- (3-Oxooctanoyl) -DL-homoserine lactone
MBS5771977N-(3-Oxooctanoyl)-DL-homoserine lactone
GK8784-100mgN- (3-Oxooctanoyl) -L-homoserine lactone
HY-113801RN- (3-Oxooctanoyl) -DL-homoserine lactone (Standard)

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