NMPC 1347-Octadecanoic acid 2,3-dihydroxypropyl ester (24699)
 OpenBabel01112406393D

 67 66  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
24699

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
281

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACQAAFAAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropyl octadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid 2,3-dihydroxypropyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dihydroxypropyl octadecanoate

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropyl octadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-bis(oxidanyl)propyl octadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid glyceryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VBICKXHEKHSIBG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
7.4

>  <PUBCHEM_EXACT_MASS>
358.30830982

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H42O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
358.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.30830982

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
24  3  3

$$$$
