57340250
  -OEChem-05102414312D

 54 54  0     1  0  0  0  0  0999 V2000
   14.6244   -0.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4545    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5885   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1244   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.9904    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7224    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5885   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3205   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5628   -0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859   -0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3889    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5919    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4579   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2549   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1210    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3239    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0105   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8574   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6305    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57340250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgIBBIAIQACEAAEwAAIoAOI7CzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]-2-oxiranyl]butanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[3-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,8<I>E</I>,11<I>E</I>)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butyric acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h4-5,7-8,10-14,16,19-20H,3,6,9,15,17-18H2,1-2H3/b5-4+,8-7+,11-10+,13-12+,16-14+

> <PUBCHEM_IUPAC_INCHIKEY>
HCMWNPDRQULADN-NKKDUHDESA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
330.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CC=CC=CC1C(O1)CCCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C/C/C=C/C/C=C/C=C/C=C/C1C(O1)CCCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.21949481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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>
4  6  3
5  8  3

$$$$