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Chemical structure of Hexadecyl-CoA

GC76188

Hexadecyl-CoA

Also known as [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-(2-hexadecylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate

Hexadecyl-CoA is a thioether analog of acyl-CoA that can inhibit adipose triglyceride lipase (ATGL)

ChemicalCAS71425-89-3MW991.96FormulaC37H68N7O16P3S
CAS number
71425-89-3
Molecular weight
991.96
Formula
C37H68N7O16P3S
InChIKey
HCCBNDDJPKNSLM-WOQKIVQTSA-N
Catalogue number
GC76188
Brand
GLPBIO
Computed properties PubChem CID 101708202 · XLogP 2.4 · TPSA 372 Ų · H-bond donors 9
XLogP
2.4
TPSA
372 Ų
H-bond donors
9
H-bond acceptors
21
Rotatable bonds
34
Heavy atoms
64

SMILES CCCCCCCCCCCCCCCCSCCNC(=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

Computed descriptors from PubChem (CID 101708202), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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