53477519
  -OEChem-05102410372D

 66 65  0     1  0  0  0  0  0999 V2000
    5.1350   -3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.4400    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    6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.4651   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1972   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2531    5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    4.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    5.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7206    5.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6772    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072    6.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    7.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8796   -5.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8681   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191   -2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
 17  2  1  1  0  0  0
  2 63  1  0  0  0  0
  3 22  1  0  0  0  0
  3 65  1  0  0  0  0
  4 23  1  0  0  0  0
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  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 15  2  0  0  0  0
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 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
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 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  1  0  0  0  0
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 27 62  1  0  0  0  0
 28 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgJFBIAAQACUAAFwAALkAOIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-1-(hydroxymethyl)ethyl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,10E,12S,14Z)-12-hydroxyeicosa-5,8,10,14-tetraenoic acid 1,3-dihydroxypropan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dihydroxypropan-2-yl (5<I>Z</I>,8<I>Z</I>,10<I>E</I>,12<I>S</I>,14<I>Z</I>)-12-hydroxyicosa-5,8,10,14-tetraenoate

> <PUBCHEM_IUPAC_NAME>
1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(oxidanyl)propan-2-yl (5Z,8Z,10E,12S,14Z)-12-oxidanylicosa-5,8,10,14-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,10E,12S,14Z)-12-hydroxyeicosa-5,8,10,14-tetraenoic acid (2-hydroxy-1-methylol-ethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H38O5/c1-2-3-4-5-10-13-16-21(26)17-14-11-8-6-7-9-12-15-18-23(27)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-26H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VOBREYBFMGVDHP-KUJNIBRASA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
394.27192431

> <PUBCHEM_MOLECULAR_FORMULA>
C23H38O5

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC(CO)CO)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.27192431

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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>
17  2  5

$$$$