6438576
  -OEChem-05112403542D

 54 54  0     1  0  0  0  0  0999 V2000
   14.6244   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4545    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5885   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   -0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1244   -0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9904    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7224    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5885   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5628   -0.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859   -0.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3889    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5919    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4579   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2549   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1210    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3239    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0250    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  6  0  0  0
  5 25  1  0  0  0  0
  6  9  1  1  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 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  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>
6438576

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2S,3S)-3-[(1E,3E,5E,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-COBRGRBVSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
334.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <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>
334.21440943

> <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  6
6  9  5

$$$$