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3-Hydroxyhexanoyl-CoA

CAT: 0931-TXB-00726-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TXB-00726-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
74875-70-0
Target
Others
Related Pathways
Others
Bioactivity
3-Hydroxyhexanoyl-CoA (3-Hydroxyhexanoyl-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(CC(CCC)O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C27H46N7O18P3S
Molecular Weight
881.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

S-[2-[3-[[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

(S)-Hydroxyhexanoyl-CoA is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).

CAS Number74875-70-0
PubChem CID440609
IUPAC NameS-[2-[3-[[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(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-DWUFXMDISA-N
Chemical Structure
2D Structure
2D structure of S-[2-[3-[[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
CAS: 74875-70-0
CID: 440609
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 Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-CE010383-Hydroxyhexanoyl-CoA
GTR19253621-012-Hydroxyhexanoyl-CoA
HY-E70247(S) -3-Hydroxyhexanoyl-CoA
TRC-H954054-25MG[(3R)-3-Hydroxyhexanoyl]-L-carnitine-d3 Inner Salt
HY-CE011433-Oxooctanoyl-CoA
HY-CE011403-Methyltricosanoyl-CoA
HY-CE011353-Methylphenylalanine-CoA
HY-CE011323-Methyloctanoyl-CoA
HY-CE011243-Methylheptadecanoyl-CoA
HY-CE011213-Methylhenicosanoyl-CoA

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