24779545
  -OEChem-05302104302D

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   11.1972   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5273    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3933    9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3933   10.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   10.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24779545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
42

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACDzhgAYCCABABxCIQCDSCIAAAAAgAAAICIGAAAgDABYAAQACQAAFsAAKAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-1-oxoeicosa-5,8,11,14-tetraenoxy]-3-(1-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-[hydroxy-[(2<I>R</I>)-2-[(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-[[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-[[(2R)-2-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoyl]oxy-3-stearoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,40-41H,3-10,12,14-16,18,20-21,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,24-22-,30-28-/t40-,41+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SVOUGFFDROZBJI-DNALCEECSA-N

> <PUBCHEM_XLOGP3_AA>
10.1

> <PUBCHEM_EXACT_MASS>
811.53633468

> <PUBCHEM_MOLECULAR_FORMULA>
C44H78NO10P

> <PUBCHEM_MOLECULAR_WEIGHT>
812.1

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

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

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
811.53633468

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
56

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
47  12  6
32  4  5

$$$$
