52925130
  -OEChem-05302104312D

 76 75  0     1  0  0  0  0  0999 V2000
    6.0010   -2.7500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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   11.1972   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -1.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -3.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2594   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1254    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1254    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3944    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26  4  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
52925130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACBThgAYCCABABxCIQCDSCIAAAAAgAAAICIEAAAgDEBIAAQACAAAFkAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] (9Z,12Z)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_NAME>
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-oxidanyl-propyl] (9Z,12Z)-octadeca-9,12-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DBHKHNGBVGWQJE-USWSLJGRSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
477.28553974

> <PUBCHEM_MOLECULAR_FORMULA>
C23H44NO7P

> <PUBCHEM_MOLECULAR_WEIGHT>
477.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.28553974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
26  4  6

$$$$
