445049
  -OEChem-04262405392D

 57 58  0     1  0  0  0  0  0999 V2000
    1.9693    1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    0.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676   -2.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5117    2.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7797    3.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418    1.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9998    0.2492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3683    1.8072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6271    0.8412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1049    2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    1.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353    2.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8412   -1.6506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2416    3.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374   -1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607    2.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600   -2.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2562   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670    2.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7862    2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750   -3.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6925    2.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3007    1.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -0.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    0.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    2.8817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658    1.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8274    2.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742   -0.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032   -2.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    3.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834   -1.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363   -1.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    1.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6223    2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3141   -3.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612   -2.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297   -3.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2022   -2.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8551   -2.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114    3.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4054    3.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329   -4.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0800   -3.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1418    1.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478    1.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7291   -3.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2927   -3.7787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6210   -4.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0736    2.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
 15  3  1  6  0  0  0
  3 45  1  0  0  0  0
  4 25  1  0  0  0  0
  4 57  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  6  0  0  0
  9 10  1  0  0  0  0
  9 29  1  1  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  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 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAkAAAAAAAAAAAAAAAAGgAADAAADRSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAFwAAIEAPIwKAOgAAAAAAAAAAAAAAAAAAAAIQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]-5-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-7-[(1<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(<I>E</I>,3<I>S</I>)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-oxidanyloct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YIBNHAJFJUQSRA-YNNPMVKQSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
352.22497412

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
352.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.22497412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
15  3  6
6  11  6
7  12  5
8  28  6
9  29  5

$$$$