52941750
  -OEChem-05302104312D

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M  END
> <PUBCHEM_COMPOUND_CID>
52941750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
868

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
41

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACCAACBSggAICCAAABxCIQCDSCIAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-1-[[[(2S)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(1-oxohexadecoxy)propan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-1-[[(2<I>S</I>)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (<I>Z</I>)-octadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-1-[[(2S)-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid [(1R)-1-[[[(2S)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PAZGBAOHGQRCBP-HGWHEPCSSA-N

> <PUBCHEM_XLOGP3_AA>
12.3

> <PUBCHEM_EXACT_MASS>
748.52543565

> <PUBCHEM_MOLECULAR_FORMULA>
C40H77O10P

> <PUBCHEM_MOLECULAR_WEIGHT>
749.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
748.52543565

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
50  10  5
44  3  5

$$$$
