3-Hydroxyoctadecanoyl-Coenzyme A
[CAS# 42578-91-6]

Identification

• Name: 3-Hydroxyoctadecanoyl-Coenzyme A
• Synonyms: S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] 3-Hydroxyoctadecanethioate; 3-Hydroxyoctadecanethioic Acid S-[2-[[3-[[4-[[[5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-1-Oxobutyl]Amino]-1-Oxopropyl]Amino]Ethyl] Ester; 3-Hydroxyoctadecanethioic Acid S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Ester
• Molecular Formula: C₃₉H₇₀N₇O₁₈P₃S
• Molecular Weight: 1050.00
• CAS Registry Number: 42578-91-6
• SMILES: C1=NC2=C(C(=N1)N)N=C[N]2C3C(O)C(O[P](O)(O)=O)C(O3)CO[P](O[P](OCC(C)(C)C(C(NCCC(NCCSC(CC(CCCCCCCCCCCCCCC)O)=O)=O)=O)O)(=O)O)(=O)O
• InChI: 1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)
• InChIKey: WZMAIEGYXCOYSH-UHFFFAOYSA-N

Properties

• Desity: 1.547g/cm³ (Cal.)