14030006
 OpenBabel05082101102D

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 30104  1  0  0  0  0
 30105  1  0  0  0  0
 31 43  1  0  0  0  0
 31106  1  0  0  0  0
 31107  1  0  0  0  0
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 33110  1  0  0  0  0
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 34 45  1  0  0  0  0
 34112  1  0  0  0  0
 34113  1  0  0  0  0
 35 51  1  0  0  0  0
 35114  1  0  0  0  0
 35115  1  0  0  0  0
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 36117  1  0  0  0  0
 37 46  1  0  0  0  0
 37118  1  0  0  0  0
 37119  1  0  0  0  0
 38 48  1  0  0  0  0
 38120  1  0  0  0  0
 38121  1  0  0  0  0
 39 49  1  0  0  0  0
 39122  1  0  0  0  0
 39123  1  0  0  0  0
 40 50  1  0  0  0  0
 40124  1  0  0  0  0
 40125  1  0  0  0  0
 41 53  1  0  0  0  0
 41126  1  0  0  0  0
 41127  1  0  0  0  0
 42 54  1  0  0  0  0
 42128  1  0  0  0  0
 42129  1  0  0  0  0
 43 55  1  0  0  0  0
 43130  1  0  0  0  0
 43131  1  0  0  0  0
 44 56  1  0  0  0  0
 44132  1  0  0  0  0
 44133  1  0  0  0  0
 45 57  1  0  0  0  0
 45134  1  0  0  0  0
 45135  1  0  0  0  0
 46 62  1  0  0  0  0
 46136  1  0  0  0  0
 46137  1  0  0  0  0
 47 53  2  0  0  0  0
 47138  1  0  0  0  0
 48 63  1  0  0  0  0
 48139  1  0  0  0  0
 48140  1  0  0  0  0
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 49141  1  0  0  0  0
 49142  1  0  0  0  0
 50 59  1  0  0  0  0
 50143  1  0  0  0  0
 50144  1  0  0  0  0
 51 54  2  0  0  0  0
 51145  1  0  0  0  0
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 53147  1  0  0  0  0
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 58154  1  0  0  0  0
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 61160  1  0  0  0  0
 61161  1  0  0  0  0
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 62163  1  0  0  0  0
 62164  1  0  0  0  0
 63165  1  0  0  0  0
 63166  1  0  0  0  0
 63167  1  0  0  0  0
 64168  1  0  0  0  0
 64169  1  0  0  0  0
 64170  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14030006

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1110

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
53

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAFwAAKAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-12-hydroxy-9-octadecenoic acid 2,3-bis[(Z)-12-hydroxy-1-oxooctadec-9-enoxy]propyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-bis[[(<I>Z</I>)-12-hydroxyoctadec-9-enoyl]oxy]propyl (<I>Z</I>)-12-hydroxyoctadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-bis[[(Z)-12-oxidanyloctadec-9-enoyl]oxy]propyl (Z)-12-oxidanyloctadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-12-hydroxyoctadec-9-enoic acid 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-

>  <PUBCHEM_IUPAC_INCHIKEY>
ZEMPKEQAKRGZGQ-AAKVHIHISA-N

>  <PUBCHEM_XLOGP3_AA>
17.8

>  <PUBCHEM_EXACT_MASS>
932.768035

>  <PUBCHEM_MOLECULAR_FORMULA>
C57H104O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
933.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)O)OC(=O)CCCCCCCC=CCC(CCCCCC)O)O

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

>  <PUBCHEM_CACTVS_TPSA>
140

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
932.768035

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
66

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <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>
16  1  3
17  2  3
18  3  3

$$$$
