5282506
  -OEChem-04262406072D

 67 67  0     1  0  0  0  0  0999 V2000
   11.2717    3.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1908    4.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6876    5.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8070    1.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1030    6.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2786    6.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9509    4.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359   -1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769   -2.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7459   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -4.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538    0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -5.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049    1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -5.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1128    2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -6.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4307    4.7577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3818    5.0667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0638    2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2228    3.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908    6.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6908    6.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9998    5.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5496   -1.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -1.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -3.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -2.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -1.9831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2066   -1.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -2.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -2.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    0.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -0.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -4.5574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886   -3.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322   -0.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3655   -0.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -3.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -4.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    1.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342    0.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -5.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296   -5.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912    0.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5245    1.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -4.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -5.5180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0265    2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4932    2.2050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -7.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -6.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8411    4.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2488    4.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3091    3.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8424    3.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -6.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -7.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -7.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0979    5.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8952    6.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0798    4.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 23  1  0  0  0  0
  2 29  1  0  0  0  0
 22  3  1  6  0  0  0
  3 65  1  0  0  0  0
  4 24  2  0  0  0  0
  5 27  2  0  0  0  0
  6 28  1  0  0  0  0
  6 66  1  0  0  0  0
  7 29  1  0  0  0  0
  7 67  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  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
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 24  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 26  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 23 27  1  0  0  0  0
 23 59  1  1  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIAIDQCAIACAAgIAAAAAFAAEgREBYAAAQCQAAF4AAHAAHK6KiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-2-[(2R)-4,5-dihydroxy-3-oxo-2-furyl]-2-hydroxy-ethyl] hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [(2S)-2-[(2R)-4,5-dihydroxy-3-oxo-2-furanyl]-2-hydroxyethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-2-[(2<I>R</I>)-4,5-dihydroxy-3-oxofuran-2-yl]-2-hydroxyethyl] hexadecanoate

> <PUBCHEM_IUPAC_NAME>
[(2S)-2-[(2R)-4,5-dihydroxy-3-oxofuran-2-yl]-2-hydroxyethyl] hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-2-[(2R)-4,5-bis(oxidanyl)-3-oxidanylidene-furan-2-yl]-2-oxidanyl-ethyl] hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid [(2S)-2-[(2R)-4,5-dihydroxy-3-keto-2-furyl]-2-hydroxy-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,26-27H,2-16H2,1H3/t17-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NULLRXHRYOXSEW-LAUBAEHRSA-N

> <PUBCHEM_XLOGP3>
6.1

> <PUBCHEM_EXACT_MASS>
414.26175355

> <PUBCHEM_MOLECULAR_FORMULA>
C22H38O7

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(C1C(=O)C(=C(O1)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.26175355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
23  59  5
22  3  6

$$$$