CAS: 1763-10-6
名称: 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] hexadecanethioate
SMILES:
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)OMolecular Processing
Molecular formula
C37H66N7O17P3S
Molecular weight
1005.96
Exact mass
1005.3449
XLogP
4.15
TPSA
363.63
H-bond donors
9
H-bond acceptors
18
Rotatable bonds
33
Heavy atoms
65
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
7
Undefined stereo
7
Formal charge
0
Heteroatoms
28
Covalent units
1
Fraction Csp3
0.784
Molar refractivity
237.41
Supplementary Information
InChIKey: MNBKLUUYKPBKDU-BBECNAHFSA-N
同義語
palmitoyl-CoApalmitoyl coenzyme Apalmitoyl CoAhexadecanoyl CoA1763-10-6Coenzyme A, S-hexadecanoateDTXSID701027137Coenzyme A, PalmitoylCHEBI:15525Palmityl CoAS-[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] hexadecanethioateCoA, PalmitoylCoA, PalmitylCoA, Hexadecanoyl3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)3'-phosphoadenosine 5'-(3-((3R)-4-((3-((2-(hexadecanoylsulfanyl)ethyl)amino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate)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) hexadecanethioateRefChem:389178DTXCID001511375217-177-7Hexadecanoyl-CoApalmityl-CoAS-Palmitoylcoenzyme AS-Palmityl-CoAPalmityl coenzyme AS-Palmityl coenzyme ACoenzyme A, S-palmitatePalmitoyl coenzyme A potassium saltHexadecanoyl-coenzyme AHexadecanoyl coenzyme A
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