[(E)-4-(hydroxymethyl)-3-octadecanoyl-4-oxidanyl-5-oxidanylidene-1-(trimethylazaniumyl)docos-13-en-2-yl] hydrogen phosphate

Systemtic Name: [(E)-4-(hydroxymethyl)-3-octadecanoyl-4-oxidanyl-5-oxidanylidene-1-(trimethylazaniumyl)docos-13-en-2-yl] hydrogen phosphate Openeye Name: [(E)-3-hydroxy-3-(hydroxymethyl)-2-octadecanoyl-4-oxo-1-[(trimethylammonio)methyl]henicos-12-enyl] hydrogen phosphate CAS Name: [(E)-4-hydroxy-4-(hydroxymethyl)-5-oxo-3-(1-oxooctadecyl)-1-(trimethylammonio)docos-13-en-2-yl] hydrogen phosphate IUPAC Name: [(E)-4-hydroxy-4-(hydroxymethyl)-3-octadecanoyl-5-oxo-1-(trimethylazaniumyl)docos-13-en-2-yl] hydrogen phosphate Traditional Name: [(E)-3-hydroxy-4-keto-3-methylol-2-stearoyl-1-[(trimethylammonio)methyl]heneicos-12-enyl] hydrogen phosphate Formula: C44H86NO8P MolecularWeight: 788.129301

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)C(C(C[N+](C)(C)C)OP(=O)(O)[O-])C(CO)(C(=O)CCCCCCCC=CCCCCCCCC)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)C(C(C[N+](C)(C)C)OP(=O)(O)[O-])C(CO)(C(=O)CCCCCCC/C=C/CCCCCCCC)O

InChI

InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(47)43(41(38-45(3,4)5)53-54(50,51)52)44(49,39-46)42(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,41,43,46,49H,6-20,22,24-39H2,1-5H3,(H-,50,51,52)/b23-21+