NMPC 1399-Phospholipids (5287971)
  -OEChem-12162307302D

132131  0     1  0  0  0  0  0999 V2000
    6.3301   -4.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    8.9282   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -3.1340    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8301   -4.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.2583    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3923    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7224   10.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32100  1  0  0  0  0
 32101  1  0  0  0  0
 32102  1  0  0  0  0
 33 37  1  0  0  0  0
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 38110  1  0  0  0  0
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 39 42  1  0  0  0  0
 39108  1  0  0  0  0
 39109  1  0  0  0  0
 40112  1  0  0  0  0
 40113  1  0  0  0  0
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 41114  1  0  0  0  0
 41115  1  0  0  0  0
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 43116  1  0  0  0  0
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 44117  1  0  0  0  0
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 45118  1  0  0  0  0
 45119  1  0  0  0  0
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 46120  1  0  0  0  0
 46121  1  0  0  0  0
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 47122  1  0  0  0  0
 47123  1  0  0  0  0
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 48124  1  0  0  0  0
 48125  1  0  0  0  0
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 49126  1  0  0  0  0
 50127  1  0  0  0  0
 51 52  1  0  0  0  0
 51128  1  0  0  0  0
 51129  1  0  0  0  0
 52130  1  0  0  0  0
 52131  1  0  0  0  0
 52132  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
5287971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
941

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
40

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAACAACBThgAYCCAMABRCIQCDSCIAAAAAgAAAICAEIAAgDABIAAQACAAAFgAAaAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-3-(1-oxohexadecoxy)-2-[(9Z,12Z)-1-oxooctadeca-9,12-dienoxy]propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-3-hexadecanoyloxy-2-[(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JLPULHDHAOZNQI-ZTIMHPMXSA-N

> <PUBCHEM_XLOGP3_AA>
12.9

> <PUBCHEM_EXACT_MASS>
757.56215551

> <PUBCHEM_MOLECULAR_FORMULA>
C42H80NO8P

> <PUBCHEM_MOLECULAR_WEIGHT>
758.1

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
757.56215551

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
36  5  5

$$$$
