5283581
  -OEChem-05302104262D

110109  0     1  0  0  0  0  0999 V2000
   15.8564   -1.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8564   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.8468    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7128    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    1.5000    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    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5788    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1181    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7812    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6472    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8502    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7162    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5133    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3793    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5822    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1855    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4483    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2453    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1113    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3143    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9345   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3330    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2688    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.1158    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8888    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3195   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5464   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
 34  2  1  6  0  0  0
  2108  1  0  0  0  0
  3 39  1  0  0  0  0
  4 36  2  0  0  0  0
  5109  1  0  0  0  0
  6110  1  0  0  0  0
 31  8  1  6  0  0  0
  8 36  1  0  0  0  0
  8 95  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 12  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 13  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 14  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 15  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 19  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 20  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 21  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 22  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 25  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 20 26  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 23  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 24  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 27  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 28  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 29  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 30  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 32  1  0  0  0  0
 27 79  1  0  0  0  0
 27 80  1  0  0  0  0
 28 33  1  0  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 29 36  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 30 35  1  0  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 31 34  1  0  0  0  0
 31 39  1  0  0  0  0
 31 87  1  0  0  0  0
 32 37  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 38  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 34 40  1  0  0  0  0
 34 92  1  0  0  0  0
 35 41  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 37 42  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 40  2  0  0  0  0
 38 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 40101  1  0  0  0  0
 41102  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 42105  1  0  0  0  0
 42106  1  0  0  0  0
 42107  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
32

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACDzhgAYCAALAAxCIQCFSEIAAAAAgAAAICIEIAAgCFBIAgQAEUAAFlgCYEAMYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxy-octadec-4-enyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(E,2S,3R)-3-hydroxy-2-(1-oxohexadecylamino)octadec-4-enyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>,2<I>S</I>,3<I>R</I>)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E,2S,3R)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E,2S,3R)-3-hydroxy-2-palmitamido-octadec-4-enyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/b29-27+/t32-,33+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UNRULDRRONAKLU-TURZORIXSA-N

> <PUBCHEM_XLOGP3_AA>
11.8

> <PUBCHEM_EXACT_MASS>
617.47842589

> <PUBCHEM_MOLECULAR_FORMULA>
C34H68NO6P

> <PUBCHEM_MOLECULAR_WEIGHT>
617.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(C=CCCCCCCCCCCCCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
617.47842589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
34  2  6
31  8  6

$$$$
