5281955
 OpenBabel05082101102D

102102  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <PUBCHEM_COMPOUND_CID>
5281955

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
632

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
31

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACAAAFgAALAAPI6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[3,4-bis(2-hydroxyethoxy)tetrahydrofuran-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-9-octadecenoic acid 2-[2-[3,4-bis(2-hydroxyethoxy)-2-oxolanyl]-2-(2-hydroxyethoxy)ethoxy]ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (<I>E</I>)-octadec-9-enoate

>  <PUBCHEM_IUPAC_NAME>
2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[3,4-bis(2-hydroxyethyloxy)oxolan-2-yl]-2-(2-hydroxyethyloxy)ethoxy]ethyl (E)-octadec-9-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-octadec-9-enoic acid 2-[2-[3,4-bis(2-hydroxyethoxy)tetrahydrofuran-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+

>  <PUBCHEM_IUPAC_INCHIKEY>
HDTIFOGXOGLRCB-MDZDMXLPSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
604.418648

>  <PUBCHEM_MOLECULAR_FORMULA>
C32H60O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
604.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO

>  <PUBCHEM_CACTVS_TPSA>
133

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
604.418648

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
42

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
11  1  3
14  16  3
12  2  3
13  3  3

$$$$
