59628257
  -OEChem-04242420222D

 91 90  0     1  0  0  0  0  0999 V2000
   13.2583    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9186    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5263    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9904    0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6900    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 56  1  0  0  0  0
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 27 78  1  0  0  0  0
 28 33  1  0  0  0  0
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 28 80  1  0  0  0  0
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 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59628257

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQACUAAEwAALEAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-1-ethyl-2-hydroxy-pentadec-3-enyl] tridecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
tridecanoic acid [(E)-4-hydroxyheptadec-5-en-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-4-hydroxyheptadec-5-en-3-yl] tridecanoate

> <PUBCHEM_IUPAC_NAME>
[(E)-4-hydroxyheptadec-5-en-3-yl] tridecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-4-oxidanylheptadec-5-en-3-yl] tridecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tridecanoic acid [(E)-1-ethyl-2-hydroxy-pentadec-3-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H58O3/c1-4-7-9-11-13-15-17-18-20-22-24-26-28(31)29(6-3)33-30(32)27-25-23-21-19-16-14-12-10-8-5-2/h24,26,28-29,31H,4-23,25,27H2,1-3H3/b26-24+

> <PUBCHEM_IUPAC_INCHIKEY>
NJHLMXHCEFQPOS-SHHOIMCASA-N

> <PUBCHEM_XLOGP3_AA>
12.3

> <PUBCHEM_EXACT_MASS>
466.43859571

> <PUBCHEM_MOLECULAR_FORMULA>
C30H58O3

> <PUBCHEM_MOLECULAR_WEIGHT>
466.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC(=O)OC(CC)C(C=CCCCCCCCCCCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC(=O)OC(CC)C(/C=C/CCCCCCCCCCC)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.43859571

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
24  2  3
23  28  3

$$$$