5282310
  -OEChem-05302104262D

 99 98  0     1  0  0  0  0  0999 V2000
   15.8564    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.6550    0.0000 N   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
    7.1962    0.6550    0.0000 C   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
   22.7846    0.6550    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
   21.9186    0.1550    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
    9.7942    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
   21.0526    0.6550    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
   10.6603    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
   20.1865    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
   11.5263    0.1550    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
   19.3205    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
   27.1147    0.1550    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
   18.4545    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  2  0  0  0  0  0  0  0  0  0
   15.8564    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
   27.9808    0.6550    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
   17.5885    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -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
   28.8468    0.1550    0.0000 C   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
    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
    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
   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
   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
   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
    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
    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
   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
   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
    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
   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
   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
   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
    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
   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
   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
   19.7190    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    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
   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
   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
   18.0560   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    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
   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
   14.1244    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2024   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6010   -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
   28.5368   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3837   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.1568    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  1  1  6  0  0  0
  1 98  1  0  0  0  0
  2 31  2  0  0  0  0
  3 34  1  0  0  0  0
  3 99  1  0  0  0  0
 27  4  1  6  0  0  0
  4 31  1  0  0  0  0
  4 87  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 11  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 12  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 13  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 14  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 15  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 16  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 17  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 18  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 19  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 20  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 21  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 22  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 23  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 25  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 24  1  0  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 26  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 29  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 30  1  0  0  0  0
 24 75  1  0  0  0  0
 24 76  1  0  0  0  0
 25 31  1  0  0  0  0
 25 77  1  0  0  0  0
 25 78  1  0  0  0  0
 26 32  1  0  0  0  0
 26 79  1  0  0  0  0
 26 80  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 27 81  1  0  0  0  0
 28 33  1  0  0  0  0
 28 82  1  0  0  0  0
 29 35  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 30 36  1  0  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 32 33  2  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  0  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
 36 97  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282310

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
28

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAALAAgCIACFSEAAAAAAgAAAICIEIAAgCFBIAgQAEUAAFlgCYEAMYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <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]tetradecanamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZKRPGPZHULJLKJ-JHRQRACZSA-N

> <PUBCHEM_XLOGP3_AA>
11.8

> <PUBCHEM_EXACT_MASS>
509.48079487

> <PUBCHEM_MOLECULAR_FORMULA>
C32H63NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
509.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCCCC)O

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

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.48079487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
28  1  6
27  4  6

$$$$
