16218600
  -OEChem-05042417032D

 76 76  0     1  0  0  0  0  0999 V2000
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    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
    9.4170    2.4571    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
    8.5510    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    3.9571    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
   10.2830    4.9571    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
   11.1490    5.4571    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   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1490    6.4571    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
   12.0151    6.9571    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
   12.0151    7.9571    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
   12.8811    8.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8811    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
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   10.0276    2.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2049    4.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064    3.3495    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
   10.4951    3.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    4.0648    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
   10.0709    5.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6724    4.8495    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
   11.3611    4.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7596    5.5648    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
    2.0000   -7.2365    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
   10.9370    7.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384    6.3495    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
    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
    3.3548   -4.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2271    6.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6256    7.0648    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
   11.8030    8.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4045    7.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0931    7.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4917    8.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5011    9.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8811   10.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2611    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
  8  2  1  1  0  0  0
  2 57  1  0  0  0  0
  9  3  1  6  0  0  0
  3 62  1  0  0  0  0
 10  4  1  6  0  0  0
  4 65  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  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  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 26  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 27  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 29  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 29 30  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16218600

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACQAAFAAADAAHI6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] octadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic 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] octadecanoate

> <PUBCHEM_IUPAC_NAME>
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2-[(2R,3R,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] octadecanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H46O6/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/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
430.32943918

> <PUBCHEM_MOLECULAR_FORMULA>
C24H46O6

> <PUBCHEM_MOLECULAR_WEIGHT>
430.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.32943918

> <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>
0

> <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

$$$$