42607474
  -OEChem-05302104312D

 83 82  0     1  0  0  0  0  0999 V2000
   21.9186    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.5885   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4186    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4186   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7836   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0536    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7286    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0536    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9797    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7856    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 29  2  0  0  0  0
 31  4  1  6  0  0  0
  4 76  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 80  1  0  0  0  0
  9 35  1  0  0  0  0
  9 83  1  0  0  0  0
 10 35  2  0  0  0  0
 34 11  1  6  0  0  0
 11 81  1  0  0  0  0
 11 82  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 25  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 27  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 29  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 32  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 34  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 35  1  0  0  0  0
 34 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42607474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACDzhgAYCCABABxAIQACQCIAAAAAAAAAAAIGAAAADEBYAAAACQAAFMAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxy-propoxy]phosphoryl]oxy-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-(1-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-[hydroxy-[(2<I>R</I>)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-[[(2R)-3-octadecanoyloxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-stearoyloxy-propoxy]phosphoryl]oxy-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h21-22,26H,2-20,25H2,1H3,(H,28,29)(H,30,31)/t21-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZPDQFUYPBVXUKS-YADHBBJMSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
525.30666911

> <PUBCHEM_MOLECULAR_FORMULA>
C24H48NO9P

> <PUBCHEM_MOLECULAR_WEIGHT>
525.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O

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

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
525.30666911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
34  11  6
31  4  6

$$$$
