70181041
  -OEChem-04262416182D

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    2.5369   -5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -7.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -8.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -6.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -7.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -7.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -7.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350    8.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5210    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    4.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    4.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    6.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    5.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5210    2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2131    7.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 38  1  0  0  0  0
  3 10  1  0  0  0  0
  3 39  1  0  0  0  0
  4 11  1  0  0  0  0
  4 40  1  0  0  0  0
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  5 41  1  0  0  0  0
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 16 17  1  0  0  0  0
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 26 66  1  0  0  0  0
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 27 68  1  0  0  0  0
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 29 70  1  0  0  0  0
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 31 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70181041

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAPI6KyAAAAAAAAAAAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,3,4,5,6-pentahydroxycyclohexyl) (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid (2,3,4,5,6-pentahydroxycyclohexyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,3,4,5,6-pentahydroxycyclohexyl) (<I>Z</I>)-octadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
(2,3,4,5,6-pentahydroxycyclohexyl) (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid (2,3,4,5,6-pentahydroxycyclohexyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-22(29)20(27)19(26)21(28)23(24)30/h9-10,19-24,26-30H,2-8,11-17H2,1H3/b10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
UUBDFBWHNNECKH-KTKRTIGZSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
444.30870374

> <PUBCHEM_MOLECULAR_FORMULA>
C24H44O7

> <PUBCHEM_MOLECULAR_WEIGHT>
444.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC1C(C(C(C(C1O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC1C(C(C(C(C1O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.30870374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
9  2  3
10  3  3
11  4  3
12  5  3

$$$$