57244866
  -OEChem-04252408142D

 55 54  0     1  0  0  0  0  0999 V2000
   10.3312    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7953    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8154   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4354    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  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
  4 52  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  3  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  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
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  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  3  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 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57244866

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
351

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQAAUAAEwAAJEAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9S,12S,13S)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(9S,12S,13S)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>S</I>,12<I>S</I>,13<I>S</I>)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(9S,12S,13S)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9S,12S,13S)-9,12,13-tris(oxidanyl)octadeca-10,15-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9S,12S,13S)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

> <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)/t15-,16-,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MKYUCBXUUSZMQB-ULQDDVLXSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
328.22497412

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC(C(C=CC(CCCCCCCC(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=CC[C@@H]([C@H](C=C[C@H](CCCCCCCC(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.22497412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
13  17  1
19  21  1
14  2  5
15  3  5

$$$$