11954060
  -OEChem-05221312452D

 54 54  0     1  0  0  0  0  0999 V2000
   11.1603   -1.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -2.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6603   -2.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5263   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987   -2.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2218   -2.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1278   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9248   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8598   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6569   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5273   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.7500    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 12  1  0  0  0  0
  2 50  1  0  0  0  0
  3 12  2  0  0  0  0
 17  4  1  6  0  0  0
  4 51  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5 25  1  0  0  0  0
  6  9  1  6  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  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  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 48  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11954060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgIFBIAIQACUAAEwAAIsAOI7CzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2-oxiranyl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-oxidanyltetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YNHSGCYEQVDEOY-UZDWIPAXSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
334.214409

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4498

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC=CC=CC=CC1C(O1)CCCC(=O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.214409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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>
17  4  6
5  7  5
6  9  6

$$$$