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6-Hydroxyheptanoyl-CoA

CAT: 0804-HY-CE01426Size: 1 EachDry Ice: NoHazardous: No
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Description
6-Hydroxyheptanoyl-CoA (6-Hydroxyheptanoyl-coenzyme A) is a coenzyme A derivative[1].
CAS Number
1643470-28-3
Product Name Alternative
6-Hydroxyheptanoyl-coenzyme A
UNSPSC
12352204
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Metabolic Disease
Smiles
O=C(CCCCC(O)C)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
C28H48N7O18P3S
Molecular Weight
895.70
References & Citations
[1]6-Hydroxyheptanoyl-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

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] 6-hydroxyheptanethioate
CAS Number1643470-28-3
PubChem CID178203578
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] 6-hydroxyheptanethioate
Molecular FormulaC28H48N7O18P3S
Molecular Weight895.7
XLogP-4.9
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count25
Heavy Atom Count57
Formal Charge0
Complexity1500
SMILES
CC(CCCCC(=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/C28H48N7O18P3S/c1-16(36)6-4-5-7-19(38)57-11-10-30-18(37)8-9-31-26(41)23(40)28(2,3)13-50-56(47,48)53-55(45,46)49-12-17-22(52-54(42,43)44)21(39)27(51-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,36,39-40H,4-13H2,1-3H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,21-,22-,23+,27-/m1/s1
InChIKey
HGLHPSUADPJSPZ-FPVIQYCMSA-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] 6-hydroxyheptanethioate
CAS: 1643470-28-3
CID: 178203578
Formula: C28H48N7O18P3S
MW: 895.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight895.7
XLogP3-4.9
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count25
Exact Mass895.19893987
Monoisotopic Mass895.19893987
Topological Polar Surface Area409 Ų
Heavy Atom Count57
Formal Charge0
Complexity1500
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TYD-03252-016-Hydroxyheptanoyl-CoA
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426032-013-Hydroxyheptanoyl Carnitine Chloride discontinued
TYD-03566-016-Methylheptadecanoyl-CoA
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