53379204
  -OEChem-05052416262D

 54 54  0     1  0  0  0  0  0999 V2000
    4.2634    0.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666    1.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    0.7690    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3903   -1.8053    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0234    0.4600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3414   -2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493   -3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    1.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5003   -3.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082   -4.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6593   -4.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8672   -5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694    0.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   -2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131    0.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9610   -2.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276   -1.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297   -3.1141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4630   -3.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    1.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    2.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432   -0.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -3.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5866   -2.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323   -2.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864   -2.8893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620   -2.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0886   -4.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6220   -4.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733   -0.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -1.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2789   -4.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7456   -4.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562    0.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    2.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608   -5.7957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9961   -6.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4737   -5.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    3.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    3.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 47  1  0  0  0  0
  3 19  2  0  0  0  0
  4 24  1  0  0  0  0
  4 54  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53379204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAEgBFBIAIQACUAAEwAALMYOK7OTMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-3-[5-[(E)-1-hydroxy-2,4-dimethyl-dec-2-enyl]-2-oxo-tetrahydrofuran-3-ylidene]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3-[5-[(E)-1-hydroxy-2,4-dimethyldec-2-enyl]-2-oxo-3-oxolanylidene]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-3-[5-[(<I>E</I>)-1-hydroxy-2,4-dimethyldec-2-enyl]-2-oxooxolan-3-ylidene]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(3E)-3-[5-[(E)-1-hydroxy-2,4-dimethyldec-2-enyl]-2-oxooxolan-3-ylidene]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-3-[5-[(E)-2,4-dimethyl-1-oxidanyl-dec-2-enyl]-2-oxidanylidene-oxolan-3-ylidene]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-3-[5-[(E)-1-hydroxy-2,4-dimethyl-dec-2-enyl]-2-keto-tetrahydrofuran-3-ylidene]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O5/c1-4-5-6-7-8-13(2)11-14(3)18(22)16-12-15(19(23)24-16)9-10-17(20)21/h9,11,13,16,18,22H,4-8,10,12H2,1-3H3,(H,20,21)/b14-11+,15-9+

> <PUBCHEM_IUPAC_INCHIKEY>
NNWCGBORNRHSIQ-SROZLARBSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
338.20932405

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30O5

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(C)C=C(C)C(C1CC(=CCC(=O)O)C(=O)O1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(C)/C=C(\C)/C(C1C/C(=C\CC(=O)O)/C(=O)O1)O

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.20932405

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
8  2  3
6  11  3
7  16  3

$$$$