56927874
  -OEChem-04182408012D

 58 59  0     1  0  0  0  0  0999 V2000
    1.8102    1.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    0.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085   -2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5159   -3.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3525    2.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6205    4.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.5549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8407    0.6152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2092    2.1732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4680    1.2072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9458    3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0890    1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    2.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821   -1.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0825    3.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9016    2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0971   -2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8079    3.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5197   -3.2715    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6271    2.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9462   -4.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    3.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416    2.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    0.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    2.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589    3.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066    2.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495    1.3787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151    0.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441   -1.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    4.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6243   -0.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772   -1.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    2.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632    2.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550   -2.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020   -2.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -2.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431   -1.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960   -2.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    3.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    3.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7818   -3.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9827    2.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887    2.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4540   -4.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5905   -4.5985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4383   -3.7350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780   -3.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9145    2.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 16  3  1  6  0  0  0
  3 46  1  0  0  0  0
  4 23  1  0  0  0  0
  4 57  1  0  0  0  0
  5 26  1  0  0  0  0
  5 58  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 12  1  6  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  6  0  0  0
 10 11  1  0  0  0  0
 10 30  1  1  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 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 17  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  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
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56927874

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAkAAAAAAAAAAAAAAAAGgAADAAADRSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAFwAAIEAPI4KQOgAAAAAAAAAAAAAAAAAAAAIQADAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h2,4,11-12,14-19,21-22H,3,5-10,13H2,1H3,(H,23,24)/b4-2-,12-11+/t14?,15-,16+,17+,18-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MTVPUJQVDLAVML-AHYYGCRPSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
368.21988874

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O6

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

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

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

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.21988874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10  30  5
16  3  6
23  4  3
7  12  6
8  13  5
9  29  6

$$$$