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(S) -3-Hydroxyhexanoyl-CoA

CAT: 0804-HY-E70247Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-E70247Size:1 mg
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Description
(S) -3-Hydroxyhexanoyl-CoA (L-3-Hydroxyhexanoyl-CoA) is a hydroxy fatty acyl-CoA[1].
CAS Number
79171-47-4
Product Name Alternative
L-3-Hydroxyhexanoyl-CoA
UNSPSC
12352204
Target
Endogenous Metabolite
Type
Enzyme
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/s-3-hydroxyhexanoyl-coa.html
Solubility
10 mM in DMSO
Smiles
O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](COP(O)(OP(O)(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CCC)O)=O)=O)=O)O)C)=O)=O)O[C@H]1N2C3=NC=NC(N)=C3N=C2
Molecular Formula
C27H46N7O18P3S
Molecular Weight
881.68
References & Citations
[1]Hui Jia Tang, et al. A review on poly (3-hydroxybutyrate- co-3-hydroxyhexanoate) [P (3HB- co-3HHx) ] and genetic modifications that affect its production. Front Bioeng Biotechnol. 2022 Dec 5:10:1057067.
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported
Isoform
Human Endogenous Metabolite; Microbial Metabolite

Chemical Information

(S)-3-hydroxyhexanoyl-CoA

(S)-3-hydroxyhexanoyl-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-hydroxyhexanoyl-CoA. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is functionally related to a coenzyme A and a (S)-3-hydroxyhexanoic acid. It is a conjugate acid of a (S)-3-hydroxyhexanoyl-CoA(4-).

CAS Number79171-47-4
PubChem CID11966160
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-hydroxyhexanethioate
Molecular FormulaC27H46N7O18P3S
Molecular Weight881.7
XLogP-5.1
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count24
Heavy Atom Count56
Formal Charge0
Complexity1480
SMILES
CCC[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/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(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/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1
InChIKey
VAAHKRMGOFIORX-IKTBLOROSA-N
Chemical Structure
2D Structure
2D structure of (S)-3-hydroxyhexanoyl-CoA
CAS: 79171-47-4
CID: 11966160
Formula: C27H46N7O18P3S
MW: 881.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight881.7
XLogP3-5.1
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count24
Exact Mass881.18328981
Monoisotopic Mass881.18328981
Topological Polar Surface Area409 Ų
Heavy Atom Count56
Formal Charge0
Complexity1480
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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