6365563
  -OEChem-04242418552D

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    2.8660    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9316    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 61  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  2  0  0  0  0
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  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
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  7  9  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
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  9 37  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6365563

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIAKDSCAAAAAAgAAAICAEAAAgBEBYAAQACQAAEoAALAAOKyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(12E,15E)-2-hydroxy-4-oxo-henicosa-12,15-dienyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(12E,15E)-2-hydroxy-4-oxoheneicosa-12,15-dienyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(12<I>E</I>,15<I>E</I>)-2-hydroxy-4-oxohenicosa-12,15-dienyl] acetate

> <PUBCHEM_IUPAC_NAME>
[(12E,15E)-2-hydroxy-4-oxohenicosa-12,15-dienyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(12E,15E)-2-oxidanyl-4-oxidanylidene-henicosa-12,15-dienyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(12E,15E)-2-hydroxy-4-keto-heneicosa-12,15-dienyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7+,11-10+

> <PUBCHEM_IUPAC_INCHIKEY>
IBDVBNUJEGRVQN-ZDVGBALWSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
380.29265975

> <PUBCHEM_MOLECULAR_FORMULA>
C23H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
380.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)CC(COC(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C/C=C/CCCCCCCC(=O)CC(COC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.29265975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
14  2  3

$$$$