53480997
  -OEChem-05302104322D

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   18.4545   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1865   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4766    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFgAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-2,3-dihydroxypropyl] (Z)-tetracos-15-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-15-tetracosenoic acid [(2S)-2,3-dihydroxypropyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-2,3-dihydroxypropyl] (<I>Z</I>)-tetracos-15-enoate

> <PUBCHEM_IUPAC_NAME>
[(2S)-2,3-dihydroxypropyl] (Z)-tetracos-15-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-2,3-bis(oxidanyl)propyl] (Z)-tetracos-15-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-tetracos-15-enoic acid [(2S)-2,3-dihydroxypropyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h9-10,26,28-29H,2-8,11-25H2,1H3/b10-9-/t26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NVQGQHXFWUBOAU-IMHHWWNFSA-N

> <PUBCHEM_XLOGP3>
9.7

> <PUBCHEM_EXACT_MASS>
440.38656014

> <PUBCHEM_MOLECULAR_FORMULA>
C27H52O4

> <PUBCHEM_MOLECULAR_WEIGHT>
440.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCC(CO)O

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.38656014

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
30  3  5

$$$$
