10473100
  -OEChem-05072412522D

 59 59  0     1  0  0  0  0  0999 V2000
    6.5010   -4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0010   -3.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.8170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8671   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626   -3.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -3.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -2.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685   -2.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -3.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360   -3.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3871   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9885   -1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6772   -1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0757   -1.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2531    0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8546   -0.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5432   -0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9417    0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9512    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    1.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    1.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1  6  1  0  0  0  0
  7  2  1  1  0  0  0
  2 33  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  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 26  1  0  0  0  0
  6  8  1  6  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10473100

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQACUAAFwAALEAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,10R)-10-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]-2-oxiranyl]deca-5,8-dienoic acid methyl ester

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,10R)-10-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h7-8,10,12-13,15,18-19,21-22H,3-6,9,11,14,16-17H2,1-2H3/b8-7-,13-10-,15-12-/t18-,19+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PCSYHGQVLFQXBT-VNNVGZRWSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
350.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C21H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
350.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C[C@H]1[C@H](O1)[C@@H](/C=C\C/C=C\CCCC(=O)OC)O

> <PUBCHEM_CACTVS_TPSA>
59.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
5  1  6
7  2  5
6  8  6

$$$$