122198211
  -OEChem-05302104332D

122121  0     1  0  0  0  0  0999 V2000
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    6.5010   -3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.6613    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 31  1  0  0  0  0
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 29 33  2  0  0  0  0
 29 88  1  0  0  0  0
 30 34  1  0  0  0  0
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 30 90  1  0  0  0  0
 31 36  1  0  0  0  0
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 32 35  1  0  0  0  0
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 33 94  1  0  0  0  0
 35 95  1  0  0  0  0
 35 96  1  0  0  0  0
 36 38  2  0  0  0  0
 36 97  1  0  0  0  0
 37 98  1  0  0  0  0
 37 99  1  0  0  0  0
 38 39  1  0  0  0  0
 38100  1  0  0  0  0
 39 43  1  0  0  0  0
 39101  1  0  0  0  0
 39102  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40103  1  0  0  0  0
 40104  1  0  0  0  0
 41 44  1  0  0  0  0
 41105  1  0  0  0  0
 41106  1  0  0  0  0
 42 45  1  0  0  0  0
 42107  1  0  0  0  0
 42108  1  0  0  0  0
 43 45  2  0  0  0  0
 43109  1  0  0  0  0
 44 46  1  0  0  0  0
 44110  1  0  0  0  0
 44111  1  0  0  0  0
 45112  1  0  0  0  0
 46113  1  0  0  0  0
 46114  1  0  0  0  0
 46115  1  0  0  0  0
 47 48  1  0  0  0  0
 47116  1  0  0  0  0
 47117  1  0  0  0  0
 48118  1  0  0  0  0
 48119  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
122198211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
825

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
38

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQACAACBThgAYCCABABRCIQCDSCIAACAAgIAAICIEAAAgDABIAAQACAAAFkAAKAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-azaniumylethyl [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
2-ammonioethyl [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(9Z,12Z)-1-oxooctadeca-9,12-dienoxy]propyl] phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-azaniumylethyl [(2<I>R</I>)-3-[(<I>Z</I>)-hexadec-1-enoxy]-2-[(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoyl]oxypropyl] phosphate

> <PUBCHEM_IUPAC_NAME>
2-azaniumylethyl [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azaniumylethyl [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ammonioethyl [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,34,38H,3-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11-,19-17-,34-31-/t38-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LJVXDBWIBQQKFU-CCJYEBHUSA-N

> <PUBCHEM_XLOGP3_AA>
12.5

> <PUBCHEM_EXACT_MASS>
699.52029070

> <PUBCHEM_MOLECULAR_FORMULA>
C39H74NO7P

> <PUBCHEM_MOLECULAR_WEIGHT>
700.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCC=CCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
699.52029070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
32  2  5

$$$$
