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(S) -3-Hydroxyoctanoyl-CoA

CAT: 0931-TXB-00656-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TXB-00656-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
79171-48-5
Target
Others
Related Pathways
Others
Bioactivity
(S) -3-Hydroxyoctanoyl-CoA ((S) -3-Hydroxyoctanoyl-Coenzyme A) is a hydroxy fatty acyl Coenzyme A, formed by the condensation of the thiol group of Coenzyme A with the carboxyl group of (S) -3-hydroxyoctanoic acid.
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(C[C@H](CCCCC)O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C29H50N7O18P3S
Molecular Weight
909.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(S)-3-Hydroxyoctanoyl-CoA

(S)-3-hydroxyoctanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a (S)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It is functionally related to an octanoyl-CoA and a (S)-3-hydroxyoctanoic acid. It is a conjugate acid of a (S)-3-hydroxyoctanoyl-CoA(4-).

CAS Number79171-48-5
PubChem CID11966216
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] (3S)-3-hydroxyoctanethioate
Molecular FormulaC29H50N7O18P3S
Molecular Weight909.7
XLogP-4
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count26
Heavy Atom Count58
Formal Charge0
Complexity1520
SMILES
CCCCC[C@@H](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)O
InChI
InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(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/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22+,23+,24-,28+/m0/s1
InChIKey
ATVGTMKWKDUCMS-OTOYJEMWSA-N
Chemical Structure
2D Structure
2D structure of (S)-3-Hydroxyoctanoyl-CoA
CAS: 79171-48-5
CID: 11966216
Formula: C29H50N7O18P3S
MW: 909.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight909.7
XLogP3-4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count26
Exact Mass909.21458994
Monoisotopic Mass909.21458994
Topological Polar Surface Area409 Ų
Heavy Atom Count58
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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HY-CE013537-Hydroxyoctanoyl-CoA
HY-CE005542-Fluoro-3-hydroxyoctanoyl-CoA
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