452110
  -OEChem-05302104242D

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 41115  1  0  0  0  0
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 43118  1  0  0  0  0
 43119  1  0  0  0  0
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 46121  1  0  0  0  0
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 48124  1  0  0  0  0
 48125  1  0  0  0  0
 48126  1  0  0  0  0
 49127  1  0  0  0  0
 49128  1  0  0  0  0
 50129  1  0  0  0  0
 50130  1  0  0  0  0
M  CHG  2   8  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
452110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
826

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
40

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAACAACBThgAYCCAMABRAIQACQCIAAAAAAAAAAAAEIAAADABIAAAACAAAFAAASAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-2,3-bis(1-oxohexadecoxy)propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-2,3-di(hexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KILNVBDSWZSGLL-KXQOOQHDSA-N

> <PUBCHEM_XLOGP3_AA>
13.5

> <PUBCHEM_EXACT_MASS>
733.56215551

> <PUBCHEM_MOLECULAR_FORMULA>
C40H80NO8P

> <PUBCHEM_MOLECULAR_WEIGHT>
734.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
733.56215551

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
50

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
44  3  5

$$$$
