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 55148  1  0  0  0  0
 55149  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
545606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
48

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-hexadecanoyloxy-2-tetradecanoyloxy-propyl) hexadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid [3-(1-oxohexadecoxy)-2-(1-oxotetradecoxy)propyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate

> <PUBCHEM_IUPAC_NAME>
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-hexadecanoyloxy-2-tetradecanoyloxy-propyl) hexadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
palmitic acid (3-hexadecanoyloxy-2-tetradecanoyloxy-propyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C49H94O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-46(55-49(52)43-40-37-34-31-26-21-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
NSQZMMPMMBEIIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
20.9

> <PUBCHEM_EXACT_MASS>
778.70504071

> <PUBCHEM_MOLECULAR_FORMULA>
C49H94O6

> <PUBCHEM_MOLECULAR_WEIGHT>
779.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
778.70504071

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$
