5283146
  -OEChem-05042420302D

 58 57  0     1  0  0  0  0  0999 V2000
    6.8671   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309   -0.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372   -1.9850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -4.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 42  1  0  0  0  0
  2  6  1  0  0  0  0
  2 43  1  0  0  0  0
  3 24  1  0  0  0  0
  3 58  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 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283146

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
385

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQAAQAAEwAAJAAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,14Z)-11,12-dihydroxyicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,14Z)-11,12-dihydroxyeicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,14<I>Z</I>)-11,12-dihydroxyicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,14Z)-11,12-dihydroxyicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,14Z)-11,12-bis(oxidanyl)icosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,14Z)-11,12-dihydroxyeicosa-5,8,14-trienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-

> <PUBCHEM_IUPAC_INCHIKEY>
LRPPQRCHCPFBPE-KROJNAHFSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
338.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
338.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC(C(CC=CCC=CCCCC(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\CC(C(C/C=C\C/C=C\CCCC(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.24570956

> <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>
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  25  3
6  26  3

$$$$