5283564
  -OEChem-05302104262D

105104  0     1  0  0  0  0  0999 V2000
   17.5885    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8468    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5885    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7128    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5788    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1181    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7812   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6472    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8502    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7162   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5133   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3793    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5822    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4483   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2453   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1855   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0515    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1113    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3143    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9345   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3330   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.2688   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.1158   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8888    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  1  1  6  0  0  0
  1104  1  0  0  0  0
  2 32  2  0  0  0  0
  3 36  1  0  0  0  0
  3105  1  0  0  0  0
 29  4  1  6  0  0  0
  4 32  1  0  0  0  0
  4 93  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  8  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 10  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 11  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 15  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 17  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 16  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 18  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 21  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 19  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 22  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 20  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 23  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 24  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 25  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 26  1  0  0  0  0
 22 73  1  0  0  0  0
 22 74  1  0  0  0  0
 23 27  1  0  0  0  0
 23 75  1  0  0  0  0
 23 76  1  0  0  0  0
 24 28  1  0  0  0  0
 24 77  1  0  0  0  0
 24 78  1  0  0  0  0
 25 31  1  0  0  0  0
 25 79  1  0  0  0  0
 25 80  1  0  0  0  0
 26 32  1  0  0  0  0
 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 33  1  0  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 28 34  1  0  0  0  0
 28 85  1  0  0  0  0
 28 86  1  0  0  0  0
 29 30  1  0  0  0  0
 29 36  1  0  0  0  0
 29 87  1  0  0  0  0
 30 35  1  0  0  0  0
 30 88  1  0  0  0  0
 31 37  1  0  0  0  0
 31 89  1  0  0  0  0
 31 90  1  0  0  0  0
 33 38  1  0  0  0  0
 33 91  1  0  0  0  0
 33 92  1  0  0  0  0
 34 35  2  0  0  0  0
 34 94  1  0  0  0  0
 35 95  1  0  0  0  0
 36 96  1  0  0  0  0
 36 97  1  0  0  0  0
 37 98  1  0  0  0  0
 37 99  1  0  0  0  0
 37100  1  0  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 38103  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
30

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAALAAgCIACFSEAAAAAAgAAAICIEIAAgCFBIAgQAEUAAFlgCYEAMYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E,1S,2R)-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]hexadecanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>,2<I>S</I>,3<I>R</I>)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide

> <PUBCHEM_IUPAC_NAME>
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E,2S,3R)-1,3-bis(oxidanyl)octadec-4-en-2-yl]hexadecanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E,1S,2R)-2-hydroxy-1-methylol-heptadec-3-enyl]palmitamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YDNKGFDKKRUKPY-TURZORIXSA-N

> <PUBCHEM_XLOGP3_AA>
12.9

> <PUBCHEM_EXACT_MASS>
537.51209500

> <PUBCHEM_MOLECULAR_FORMULA>
C34H67NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
537.9

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

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

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
537.51209500

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
30  1  6
29  4  6

$$$$
