12049462
  -OEChem-02111517012D

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 35103  1  0  0  0  0
 35104  1  0  0  0  0
 35105  1  0  0  0  0
 36100  1  0  0  0  0
 36101  1  0  0  0  0
 36102  1  0  0  0  0
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 38106  1  0  0  0  0
 38107  1  0  0  0  0
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 39108  1  0  0  0  0
 39109  1  0  0  0  0
 40110  1  0  0  0  0
 40111  1  0  0  0  0
 41113  1  0  0  0  0
 41114  1  0  0  0  0
 43 47  1  0  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 44 45  2  0  0  0  0
 44117  1  0  0  0  0
 45118  1  0  0  0  0
 46 48  1  0  0  0  0
 46119  1  0  0  0  0
 46120  1  0  0  0  0
 47121  1  0  0  0  0
 47122  1  0  0  0  0
 47123  1  0  0  0  0
 48124  1  0  0  0  0
 48125  1  0  0  0  0
 48126  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
12049462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
796

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
36

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACDzhgAYCAAPAAxCIQCFSEIAAAAAgAAAICIEIAAgCFBIAgQAEUAAFlgCYEAMYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-2-(hexadecanoylamino)-3-hydroxy-octadec-4-enyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(E)-3-hydroxy-2-(1-oxohexadecylamino)octadec-4-enyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-3-hydroxy-2-palmitamido-octadec-4-enyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+

> <PUBCHEM_IUPAC_INCHIKEY>
RWKUXQNLWDTSLO-NHQGMKOOSA-N

> <PUBCHEM_XLOGP3_AA>
12.3

> <PUBCHEM_EXACT_MASS>
702.567575

> <PUBCHEM_MOLECULAR_FORMULA>
C39H79N2O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
703.028122

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
702.567575

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
31  41  3
34  4  3

$$$$
