51692888
  -OEChem-04262408342D

 54 53  0     1  0  0  0  0  0999 V2000
    9.7942    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2583    0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6444   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4124   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 45  1  0  0  0  0
 14  2  1  1  0  0  0
  2 47  1  0  0  0  0
 15  3  1  1  0  0  0
  3 48  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  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 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51692888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQAAUAAEwAAJEAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>R</I>,10<I>E</I>,12<I>S</I>,13<I>S</I>,15<I>Z</I>)-9,12,13-trihydroxyoctadeca-10,15-dienoate

> <PUBCHEM_IUPAC_NAME>
(9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9R,10E,12S,13S,15Z)-9,12,13-tris(oxidanyl)octadeca-10,15-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9R,10E,12S,13S,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/p-1/b7-3-,14-13+/t15-,16+,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MKYUCBXUUSZMQB-HYAXQORXSA-M

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
327.21714909

> <PUBCHEM_MOLECULAR_FORMULA>
C18H31O5-

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC(C(C=CC(CCCCCCCC(=O)[O-])O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C[C@@H]([C@H](/C=C/[C@@H](CCCCCCCC(=O)[O-])O)O)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.21714909

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
11  1  5
14  2  5
15  3  5

$$$$