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5-Hydroxydecanoyl-CoA

CAT: 0931-TYD-03255-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-03255-01Size:10 mg
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CAS Number
500567-39-5
Target
Others
Related Pathways
Others
Bioactivity
5-Hydroxydecanoyl-CoA (5-Hydroxydecanoyl-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(CCCC(CCCCC)O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C31H54N7O18P3S
Molecular Weight
937.78
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-Hydroxydecanoyl-CoA
CAS Number500567-39-5
PubChem CID159848847
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-hydroxydecanethioate
Molecular FormulaC31H54N7O18P3S
Molecular Weight937.8
XLogP-3.3
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count28
Heavy Atom Count60
Formal Charge0
Complexity1550
SMILES
CCCCCC(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)O
InChI
InChI=1S/C31H54N7O18P3S/c1-4-5-6-8-19(39)9-7-10-22(41)60-14-13-33-21(40)11-12-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19?,20-,24-,25-,26+,30-/m1/s1
InChIKey
NPQWXMRSLVAKRI-OUDFDEKCSA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxydecanoyl-CoA
CAS: 500567-39-5
CID: 159848847
Formula: C31H54N7O18P3S
MW: 937.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight937.8
XLogP3-3.3
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count28
Exact Mass937.24589007
Monoisotopic Mass937.24589007
Topological Polar Surface Area409 Ų
Heavy Atom Count60
Formal Charge0
Complexity1550
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