53477506
  -OEChem-04262408552D

 63 63  0     1  0  0  0  0  0999 V2000
    9.0991    1.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    2.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4651    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0375    2.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    2.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326    2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7297    2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6002    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -2.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212   -3.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412   -2.9031    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 39  1  0  0  0  0
  3 11  2  0  0  0  0
 15  4  1  6  0  0  0
  4 58  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  2  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 24  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 29  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  2  0  0  0  0
 23 53  1  0  0  0  0
 24 27  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  2  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgIFBIAIQACUAAEwAAIsAPKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-[(1E,3E,5Z,8Z,11Z,13E,15R,17Z)-15-hydroxyicosa-1,3,5,8,11,13,17-heptaenyl]oxiran-2-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-[(1E,3E,5Z,8Z,11Z,13E,15R,17Z)-15-hydroxyeicosa-1,3,5,8,11,13,17-heptaenyl]-2-oxiranyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-[(1<I>E</I>,3<I>E</I>,5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,13<I>E</I>,15<I>R</I>,17<I>Z</I>)-15-hydroxyicosa-1,3,5,8,11,13,17-heptaenyl]oxiran-2-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[3-[(1E,3E,5Z,8Z,11Z,13E,15R,17Z)-15-hydroxyicosa-1,3,5,8,11,13,17-heptaenyl]oxiran-2-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-[(1E,3E,5Z,8Z,11Z,13E,15R,17Z)-15-oxidanylicosa-1,3,5,8,11,13,17-heptaenyl]oxiran-2-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-[(1E,3E,5Z,8Z,11Z,13E,15R,17Z)-15-hydroxyeicosa-1,3,5,8,11,13,17-heptaenyl]oxiran-2-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34O4/c1-2-3-14-17-22(26)18-15-12-10-8-6-4-5-7-9-11-13-16-19-23-24(29-23)20-21-25(27)28/h3-4,6-7,9-16,18-19,22-24,26H,2,5,8,17,20-21H2,1H3,(H,27,28)/b6-4-,9-7-,12-10-,13-11+,14-3-,18-15+,19-16+/t22-,23?,24?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HYQCQILXVIDNOI-NZAMOUBZSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
398.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C25H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC(C=CC=CCC=CCC=CC=CC=CC1C(O1)CCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\C=C\C=C\C1C(O1)CCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
7

> <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>
15  4  6
5  7  3
6  8  3

$$$$