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3-Hydroxy-2-methylbutyryl-CoA

CAT: 0931-TXB-00751-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TXB-00751-01Size:10 mg
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CAS Number
6701-38-8
Target
Others
Related Pathways
Others
Bioactivity
3-Hydroxy-2-methylbutyryl-CoA (3-Hydroxy-2-methylbutyryl-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(C(C(C)O)C)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C26H44N7O18P3S
Molecular Weight
867.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-hydroxy-2-methylbutyryl-CoA
CAS Number6701-38-8
PubChem CID56851693
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] 3-hydroxy-2-methylbutanethioate
Molecular FormulaC26H44N7O18P3S
Molecular Weight867.7
XLogP-5.4
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count22
Heavy Atom Count55
Formal Charge0
Complexity1480
SMILES
CC(C(C)O)C(=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
InChI
InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,14?,15-,18-,19-,20+,24-/m1/s1
InChIKey
PEKYNTFSOBAABV-OXFTYAHUSA-N
Chemical Structure
2D Structure
2D structure of 3-hydroxy-2-methylbutyryl-CoA
CAS: 6701-38-8
CID: 56851693
Formula: C26H44N7O18P3S
MW: 867.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight867.7
XLogP3-5.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count22
Exact Mass867.16763975
Monoisotopic Mass867.16763975
Topological Polar Surface Area409 Ų
Heavy Atom Count55
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-W7126753-Hydroxy-2-methylbutyryl-CoA
TRC-H957230-5MG3-Hydroxy-2-methylbutyryl-CoA Sodium Salt
HY-E702392-Methylbutyryl-CoA
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HY-E70239A(S) -2-Methylbutyryl-CoA (tetrasodium)
TRC-M636400-5MG(R,S)-2-Methylbutyryl-CoA
TRC-M101290-10MG(S)-2-Methylbutyryl-CoA Sodium Salt
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