Mrv0541 05061312272D
40 40 0 0 0 0 999 V2000
5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
20 19 1 0 0 0 0
21 19 1 0 0 0 0
22 18 1 0 0 0 0
24 23 1 0 0 0 0
28 2 1 0 0 0 0
28 3 1 0 0 0 0
28 20 2 0 0 0 0
29 4 1 0 0 0 0
29 21 1 0 0 0 0
29 23 2 0 0 0 0
30 25 2 0 0 0 0
30 27 1 0 0 0 0
31 24 1 0 0 0 0
32 26 1 0 0 0 0
32 30 1 0 0 0 0
33 25 1 0 0 0 0
33 31 2 0 0 0 0
34 22 1 0 0 0 0
35 31 1 0 0 0 0
35 32 2 0 0 0 0
36 26 2 0 0 0 0
37 34 2 0 0 0 0
38 35 1 0 0 0 0
39 5 1 0 0 0 0
39 33 1 0 0 0 0
40 27 1 0 0 0 0
40 34 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0019012
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O
> <INCHI_IDENTIFIER>
InChI=1S/C35H56O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34(37)40-27-30-25-33(39-5)31(35(38)32(30)26-36)24-23-29(4)21-19-20-28(2)3/h20,23,25-26,38H,6-19,21-22,24,27H2,1-5H3/b29-23+
> <INCHI_KEY>
PLUINHYLFTYIKB-BYNJWEBRSA-N
> <FORMULA>
C35H56O5
> <MOLECULAR_WEIGHT>
556.8161
> <EXACT_MASS>
556.412774902
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
69.78357419533734
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate
> <ALOGPS_LOGP>
9.02
> <JCHEM_LOGP>
11.416496982666668
> <ALOGPS_LOGS>
-6.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996504213293163
> <JCHEM_PKA_STRONGEST_BASIC>
-4.85584935021905
> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001
> <JCHEM_REFRACTIVITY>
169.53880000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.33e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$