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3-Hydroxy-4-methyloctanoyl-CoA

CAT: 0013-GTR19253630-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253630-01Size:50 mg
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Description
3-Hydroxy-4-methyloctanoyl-CoA (3-Hydroxy-4-methyloctanoyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
177261-60-8
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 (C (CCCC) C) O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C30H52N7O18P3S
Molecular Weight
923.76
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Hydroxy-4-methyloctanoyl-CoA
CAS Number177261-60-8
PubChem CID9543274
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-4-methyloctanethioate
Molecular FormulaC30H52N7O18P3S
Molecular Weight923.8
XLogP-3.6
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count26
Heavy Atom Count59
Formal Charge0
Complexity1550
SMILES
CCCCC(C)C(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/C30H52N7O18P3S/c1-5-6-7-17(2)18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-19,23-25,29,38,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t17?,18?,19-,23-,24-,25+,29-/m1/s1
InChIKey
CCHYSHQMPBOEPT-HRLUSLPWSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxy-4-methyloctanoyl-CoA
CAS: 177261-60-8
CID: 9543274
Formula: C30H52N7O18P3S
MW: 923.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight923.8
XLogP3-3.6
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count26
Exact Mass923.23024000
Monoisotopic Mass923.23024000
Topological Polar Surface Area409 Ų
Heavy Atom Count59
Formal Charge0
Complexity1550
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-CE008853-Hydroxy-4-methyloctanoyl-CoA
TYD-02939-013-Methyloctanoyl-CoA
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TYD-03841-017-Methyloctanoyl-CoA
TYD-03621-015-Methyloctanoyl-CoA
HY-CE008623-Hydroxy-3- (3-hydroxy-4-methoxyphenyl) propionyl-CoA
TYD-02494-013-Hydroxy-4-trans-decenoyl-CoA
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