5283137
  -OEChem-05132408392D

 60 60  0     1  0  0  0  0  0999 V2000
    9.4651   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  6  0  0  0
  2 37  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
 16  4  1  1  0  0  0
  4 54  1  0  0  0  0
  5 26  1  0  0  0  0
  5 60  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  6  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  1  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAADRSwgAMCCAAABgCIACDSCAAAAAAgAAAICAEAAAgQFBIAIQACUAAFgAAMMAOI4AQOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]tetrahydropyran-3-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxanyl]-5-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-7-[(2<I>R</I>,3<I>S</I>,4<I>S</I>)-4,6-dihydroxy-2-[(<I>E</I>,3<I>S</I>)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-7-[(2R,3S,4S)-4,6-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]oxan-3-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]tetrahydropyran-3-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XNRNNGPBEPRNAR-JQBLCGNGSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
370.23553880

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O6

> <PUBCHEM_MOLECULAR_WEIGHT>
370.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C(C(CC(O1)O)O)CC=CCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\CCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.23553880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8  2  6
12  3  3
16  4  5
7  11  6
9  13  5

$$$$