5289133
  -OEChem-05302104272D

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   13.7953    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5289133

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
41

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACBThgAYCCABABRCIQCDSCIAAAAAgAAAICIEAAAgDABIAAQACAAAFkAAKAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-octadecanoyloxy-ethyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(1-oxooctadecoxy)propan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_NAME>
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octadecanoyloxy-propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid [(1R)-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-stearoyloxy-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ANRKEHNWXKCXDB-BHFWLYLHSA-N

> <PUBCHEM_XLOGP3_AA>
10.5

> <PUBCHEM_EXACT_MASS>
767.54650544

> <PUBCHEM_MOLECULAR_FORMULA>
C43H78NO8P

> <PUBCHEM_MOLECULAR_WEIGHT>
768.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

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

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
767.54650544

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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>
30  4  5

$$$$
