45934043
  -OEChem-05302104312D

108107  0     0  0  0  0  0  0999 V2000
   12.0632    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3215    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0536    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0536   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3215   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2560    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4589    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5929    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3899    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1220    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6025    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0570    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3215    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3215   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
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 22 27  2  0  0  0  0
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 23 28  2  0  0  0  0
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 24 26  1  0  0  0  0
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 26 78  1  0  0  0  0
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 40 42  1  0  0  0  0
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 41100  1  0  0  0  0
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 42101  1  0  0  0  0
 42102  1  0  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 43105  1  0  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
 44108  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45934043

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
32

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACAAAFgAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid [2-hydroxy-3-[(9Z,12Z,15Z)-1-oxooctadeca-9,12,15-trienoxy]propyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-hydroxy-3-[(9<I>Z</I>,12<I>Z</I>,15<I>Z</I>)-octadeca-9,12,15-trienoyl]oxypropyl] (9<I>Z</I>,12<I>Z</I>,15<I>Z</I>)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_NAME>
[2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-oxidanyl-propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid [2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-

> <PUBCHEM_IUPAC_INCHIKEY>
NSOPGAYUGBZWHL-YTWBPVBXSA-N

> <PUBCHEM_XLOGP3_AA>
11.6

> <PUBCHEM_EXACT_MASS>
612.47537514

> <PUBCHEM_MOLECULAR_FORMULA>
C39H64O5

> <PUBCHEM_MOLECULAR_WEIGHT>
612.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
612.47537514

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <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

$$$$
