70611876
  -OEChem-04182402592D

 82 82  0     1  0  0  0  0  0999 V2000
   13.2583   -1.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0673   -5.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4493   -5.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -3.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -2.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -3.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1244   -2.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2583   -3.7906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2583   -4.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.7906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7583   -6.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7583   -6.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -3.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874   -2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5273   -1.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8231   -6.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7783   -0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3798   -0.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    1.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    0.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    0.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044    1.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -0.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803   -0.8732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    2.8171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    2.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -3.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -3.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    3.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    4.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    6.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    6.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    6.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    6.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    4.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    4.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -1.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    4.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    3.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    4.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    4.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    6.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    6.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    6.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    5.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  9  4  1  6  0  0  0
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 11  5  1  6  0  0  0
  5 57  1  0  0  0  0
 13  6  1  1  0  0  0
  6 68  1  0  0  0  0
  7 16  1  0  0  0  0
  7 79  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
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 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
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 21 23  1  0  0  0  0
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 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  1  0  0  0  0
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 29 71  1  0  0  0  0
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 30 73  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 34  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70611876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgCIACDSCAAAAAAgAAAICAEAAAgREBIAAQAiQAAFgAAPAAPI6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2R,3R)-1-[(1R)-1,2-dihydroxyethyl]-3-(1,3-dioxolan-2-yl)-2,3-dihydroxy-propyl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid [(1R,2R,3R,4R)-1-(1,3-dioxolan-2-yl)-1,2,4,5-tetrahydroxypentan-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>R</I>,3<I>R</I>,4<I>R</I>)-1-(1,3-dioxolan-2-yl)-1,2,4,5-tetrahydroxypentan-3-yl] (<I>Z</I>)-octadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
[(1R,2R,3R,4R)-1-(1,3-dioxolan-2-yl)-1,2,4,5-tetrahydroxypentan-3-yl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2R,3R,4R)-1-(1,3-dioxolan-2-yl)-1,2,4,5-tetrakis(oxidanyl)pentan-3-yl] (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid [(1R,2R,3R)-1-[(1R)-1,2-dihydroxyethyl]-3-(1,3-dioxolan-2-yl)-2,3-dihydroxy-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H48O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)34-25(21(28)20-27)23(30)24(31)26-32-18-19-33-26/h9-10,21,23-28,30-31H,2-8,11-20H2,1H3/b10-9-/t21-,23-,24-,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SMTYNFOCAMBGAR-OLEIKYPKSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
488.33491849

> <PUBCHEM_MOLECULAR_FORMULA>
C26H48O8

> <PUBCHEM_MOLECULAR_WEIGHT>
488.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC(C(CO)O)C(C(C1OCCO1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C1OCCO1)O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.33491849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  1  6
9  4  6
11  5  6
13  6  5

$$$$