NMPC 1409-Phytyl palmitate (14486557)
 OpenBabel01112406503D

108107  0  0  1  0  0  0  0  0999 V2000
    1.8510    1.0484   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -0.2330    1.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -2.8913   -9.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3576   -2.1762   -8.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9267   -0.7256   -8.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -1.0879   -6.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5169   -0.5797   -7.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -2.2768  -11.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0961   -2.1662  -11.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -0.3095   -5.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7629   -3.5281  -11.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925   -4.4107   -9.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    1.1217   -5.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -2.6105   -6.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878   -4.3844  -12.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    1.3115   -4.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878   -3.7735  -14.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425   -5.8391  -12.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    0.7748   -3.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -3.8251   -4.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.8815   -6.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -3.9860   -4.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -3.2934   -7.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -2.6958   -3.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -4.7253   -7.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -2.4951   -1.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -5.0285   -8.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -2.9666   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -4.1643   -9.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -0.5155   -2.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904    1.4091   -2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -2.4974   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -4.4974  -10.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.0916    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    1.0069   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246   -5.9609  -10.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -0.1036    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -6.4152  -11.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -2.7193   -9.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -2.1950   -8.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896   -2.7185   -7.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -0.1798   -9.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687   -0.2101   -7.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -0.8815   -6.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -1.0532   -8.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    0.4836   -7.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -2.7939  -11.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -1.2582  -11.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -1.5780  -12.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127   -1.5875  -10.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -0.2191   -5.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -0.8936   -4.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820   -3.3476  -12.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974   -4.0549  -10.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -4.7623   -8.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447   -4.9170  -10.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -4.7421   -9.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    1.7333   -6.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    1.5455   -4.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -2.9327   -5.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -3.1567   -7.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759   -2.9409   -6.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -4.4162  -12.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    0.8629   -5.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    2.3856   -4.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1332   -3.6560  -14.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803   -4.3986  -14.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150   -2.7837  -14.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -6.2586  -11.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911   -6.4272  -13.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051   -5.9071  -13.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -4.8221   -5.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -3.4674   -4.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -2.8197   -6.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -1.8566   -5.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -4.3195   -4.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -4.7757   -3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635   -2.5904   -7.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -3.1826   -6.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -1.8334   -3.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -2.6942   -3.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   -4.9075   -8.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -5.4320   -6.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -2.9903   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -1.4481   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -6.0938   -8.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -4.8824   -7.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -4.0483   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -2.8636    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -4.2845   -9.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -3.1002   -8.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -0.3792   -2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -1.0579   -2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291   -1.1625   -3.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    2.3227   -2.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -2.8436   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650   -3.1243    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -3.8507  -11.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -4.2469  -10.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -0.5625   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -1.2160    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.0463   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    1.7108   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -6.0889  -11.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -6.6136  -10.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382   -5.7836  -11.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -7.4495  -11.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -6.3778  -10.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 37  1  0  0  0  0
  2 37  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 39  1  1  0  0  0
  4  5  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5  7  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 44  1  1  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 11  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 13  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 15  1  0  0  0  0
 11 53  1  0  0  0  0
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 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 16  1  0  0  0  0
 13 58  1  0  0  0  0
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 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 63  1  0  0  0  0
 16 19  1  0  0  0  0
 16 64  1  0  0  0  0
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 17 66  1  0  0  0  0
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 18 70  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 21 23  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 76  1  0  0  0  0
 22 77  1  0  0  0  0
 23 25  1  0  0  0  0
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 24 26  1  0  0  0  0
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 25 27  1  0  0  0  0
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 25 83  1  0  0  0  0
 26 28  1  0  0  0  0
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 26 85  1  0  0  0  0
 27 29  1  0  0  0  0
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 28 32  1  0  0  0  0
 28 88  1  0  0  0  0
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 31 35  1  0  0  0  0
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 32 34  1  0  0  0  0
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 32 97  1  0  0  0  0
 33 36  1  0  0  0  0
 33 98  1  0  0  0  0
 33 99  1  0  0  0  0
 34 37  1  0  0  0  0
 34100  1  0  0  0  0
 34101  1  0  0  0  0
 35102  1  0  0  0  0
 35103  1  0  0  0  0
 36 38  1  0  0  0  0
 36104  1  0  0  0  0
 36105  1  0  0  0  0
 38106  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
14486557

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
536

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
29

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgABBIAIQACEAAEgAAIIAOIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [(E)-3,7,11,15-tetramethylhexadec-2-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate

>  <PUBCHEM_IUPAC_NAME>
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [(E)-3,7,11,15-tetramethylhexadec-2-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36(37)38-31-30-35(6)28-22-27-34(5)26-21-25-33(4)24-20-23-32(2)3/h30,32-34H,7-29,31H2,1-6H3/b35-30+

>  <PUBCHEM_IUPAC_INCHIKEY>
JDFCEOMVLWWUMP-WUZYOQQESA-N

>  <PUBCHEM_XLOGP3_AA>
16.1

>  <PUBCHEM_EXACT_MASS>
534.53758147

>  <PUBCHEM_MOLECULAR_FORMULA>
C36H70O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
534.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.53758147

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
38

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3  12  3
6  14  3

$$$$
