9546755
  -OEChem-05302104282D

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M  END
> <PUBCHEM_COMPOUND_CID>
9546755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
856

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
42

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACBThgAYCCABABRCIQCDSCIAAAAAgAAAICIEAAAgDABIAAQACAAAFkAAKAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(Z)-octadec-9-enoyl]oxy-ethyl] octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-1-oxooctadec-9-enoxy]propan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(<I>Z</I>)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate

> <PUBCHEM_IUPAC_NAME>
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] octadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxy-propan-2-yl] octadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid [(1R)-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(Z)-octadec-9-enoyl]oxy-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,39H,3-16,18,20-38,42H2,1-2H3,(H,45,46)/b19-17-/t39-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LICSIKXBSOVGBP-VEAYGOGPSA-N

> <PUBCHEM_XLOGP3_AA>
11.5

> <PUBCHEM_EXACT_MASS>
745.56215551

> <PUBCHEM_MOLECULAR_FORMULA>
C41H80NO8P

> <PUBCHEM_MOLECULAR_WEIGHT>
746.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
745.56215551

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
42  2  5

$$$$
