NMPC 1564-Triacontanyl caffeate (15719486)
 OpenBabel01112407123D

111111  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
15719486

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
618

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
32

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAgIAAIiAAGiMgJJiKCMRKCcAEkwBEJuYeAwLAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
triacontyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid triacontyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
triacontyl (<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate

>  <PUBCHEM_IUPAC_NAME>
triacontyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
triacontyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,4-dihydroxyphenyl)acrylic acid melissyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H68O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-34-43-39(42)33-31-36-30-32-37(40)38(41)35-36/h30-33,35,40-41H,2-29,34H2,1H3/b33-31+

>  <PUBCHEM_IUPAC_INCHIKEY>
QTBGQPUZOKCZJO-QOSDPKFLSA-N

>  <PUBCHEM_XLOGP3>
17.6

>  <PUBCHEM_EXACT_MASS>
600.51176065

>  <PUBCHEM_MOLECULAR_FORMULA>
C39H68O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
601.0

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
600.51176065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
43

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
38  39  8
38  40  8
39  41  8
40  42  8
41  43  8
42  43  8

$$$$
