9920342
 OpenBabel05082101102D

 74 74  0  0  1  0  0  0  0  0999 V2000
    5.0298   -7.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -6.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -8.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -5.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -4.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189   -4.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -6.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -7.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7208   -8.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2208   -5.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7208   -8.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -5.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189   -2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    6.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    5.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529   -3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    7.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5510    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    8.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    9.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782   -6.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -6.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -8.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -4.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560   -8.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -8.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989   -5.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -4.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -9.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548   -4.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068   -0.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -1.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8970   -1.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955   -0.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0310   -2.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295   -1.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4729    1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0743    0.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408   -1.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423   -2.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630    0.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615    1.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955    6.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8970    7.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0743    5.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4729    4.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083    7.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068    6.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615    4.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630    5.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3389    2.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    1.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295    7.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0310    8.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    4.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3389    3.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    8.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408    7.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9539    2.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9539    3.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    9.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529   10.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    9.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  6  0  0  0
  8  2  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  6  0  0  0
  9  3  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  1  0  0  0
 10  4  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 21  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 24  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 26  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 27  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 28  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 29  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 29  2  0  0  0  0
 27 70  1  0  0  0  0
 28 30  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9920342

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
453

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAPI6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (<I>Z</I>)-octadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2-[(2R,3R,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] (Z)-octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
NWGKJDSIEKMTRX-AAZCQSIUSA-N

>  <PUBCHEM_XLOGP3_AA>
6

>  <PUBCHEM_EXACT_MASS>
428.313789

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H44O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
428.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
96.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.313789

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <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>
8  2  5
9  3  6
10  4  6
7  31  6

$$$$
