25244289
  -OEChem-04252407462D

 55 55  0     1  0  0  0  0  0999 V2000
   10.2942   -1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3923    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2326   -0.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3558   -0.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1803    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7817    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8689    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0463    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6477    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3364    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7349    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7444    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5044    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 45  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  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
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25244289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAFBIAIQACUAAEwAAIMAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,9E)-8-hydroxy-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,9E)-8-hydroxy-10-[3-[(Z)-oct-2-enyl]-2-oxiranyl]deca-5,9-dienoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,9<I>E</I>)-8-hydroxy-10-[3-[(<I>Z</I>)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate

> <PUBCHEM_IUPAC_NAME>
(5Z,9E)-8-hydroxy-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,9E)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]-8-oxidanyl-deca-5,9-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,9E)-8-hydroxy-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+

> <PUBCHEM_IUPAC_INCHIKEY>
SGTUOBURCVMACZ-ADMPAMIKSA-M

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
335.22223447

> <PUBCHEM_MOLECULAR_FORMULA>
C20H31O4-

> <PUBCHEM_MOLECULAR_WEIGHT>
335.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\CC1C(O1)/C=C/C(C/C=C\CCCC(=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.22223447

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
11  2  3
5  7  3
6  8  3

$$$$