69933242
  -OEChem-05142405242D

 62 62  0     1  0  0  0  0  0999 V2000
    7.2679   -1.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    0.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999   -2.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3185   -1.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7832   -3.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589   -1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7679   -0.4441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7679   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769   -1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5078   -1.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0280   -1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359   -2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869   -2.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301   -2.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8811   -2.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5753   -2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2695   -1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485   -1.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802   -0.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327    0.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -0.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739   -2.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686   -2.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6476   -1.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1142   -1.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532   -0.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1035    0.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751   -3.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -2.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -1.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158   -3.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -0.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2211   -1.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4415   -1.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    0.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    0.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5901   -3.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3697   -3.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    1.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    2.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    2.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    2.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9153   -1.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1357   -1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    3.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    4.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    3.7267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0779   -2.5006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8592   -2.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4611   -1.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  7  2  1  1  0  0  0
  2 37  1  0  0  0  0
  3 10  1  0  0  0  0
  3 39  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  6  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69933242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFwAALAAPI4KQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (Z)-7-[(2S,3R)-3-hydroxy-5-[(Z)-1-hydroxynon-3-enyl]tetrahydrofuran-2-yl]hept-5-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-7-[(2S,3R)-3-hydroxy-5-[(Z)-1-hydroxynon-3-enyl]-2-oxolanyl]-5-heptenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>Z</I>)-7-[(2<I>S</I>,3<I>R</I>)-3-hydroxy-5-[(<I>Z</I>)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-5-enoate

> <PUBCHEM_IUPAC_NAME>
methyl (Z)-7-[(2S,3R)-3-hydroxy-5-[(Z)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-5-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (Z)-7-[(2S,3R)-3-oxidanyl-5-[(Z)-1-oxidanylnon-3-enyl]oxolan-2-yl]hept-5-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-7-[(2S,3R)-3-hydroxy-5-[(Z)-1-hydroxynon-3-enyl]tetrahydrofuran-2-yl]hept-5-enoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36O5/c1-3-4-5-6-7-10-13-17(22)20-16-18(23)19(26-20)14-11-8-9-12-15-21(24)25-2/h7-8,10-11,17-20,22-23H,3-6,9,12-16H2,1-2H3/b10-7-,11-8-/t17?,18-,19+,20?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XXYATFCMBAHJGD-UBAHCTNCSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
368.25627424

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36O5

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC(C1CC(C(O1)CC=CCCCC(=O)OC)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\CC(C1C[C@H]([C@@H](O1)C/C=C\CCCC(=O)OC)O)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.25627424

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
7  2  5
10  3  3
6  8  3
9  11  6

$$$$