Mrv0541 05061310522D
41 41 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
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
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
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
23.5775 -12.7875 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
23.5775 -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
19 18 1 0 0 0 0
21 20 1 0 0 0 0
27 2 1 0 0 0 0
27 3 1 0 0 0 0
27 22 2 0 0 0 0
28 4 1 0 0 0 0
28 20 2 0 0 0 0
28 23 1 0 0 0 0
29 24 2 0 0 0 0
29 26 1 0 0 0 0
30 22 1 0 0 0 0
30 23 1 0 0 0 0
31 21 1 0 0 0 0
32 25 1 0 0 0 0
32 29 1 0 0 0 0
33 24 1 0 0 0 0
33 31 2 0 0 0 0
34 19 1 0 0 0 0
35 31 1 0 0 0 0
35 32 2 0 0 0 0
36 25 2 0 0 0 0
37 30 2 0 0 0 0
38 34 2 0 0 0 0
39 35 1 0 0 0 0
40 5 1 0 0 0 0
40 33 1 0 0 0 0
41 26 1 0 0 0 0
41 34 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018772
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O
> <INCHI_IDENTIFIER>
InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h20,22,24-25,39H,6-19,21,23,26H2,1-5H3/b28-20+
> <INCHI_KEY>
OGYBKWUOLWCQDS-VFCFBJKWSA-N
> <FORMULA>
C35H54O6
> <MOLECULAR_WEIGHT>
570.7997
> <EXACT_MASS>
570.39203946
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
69.8811049660286
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate
> <ALOGPS_LOGP>
7.92
> <JCHEM_LOGP>
10.59702440366667
> <ALOGPS_LOGS>
-6.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.89287980765651
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996502421198149
> <JCHEM_PKA_STRONGEST_BASIC>
-4.308583547017478
> <JCHEM_POLAR_SURFACE_AREA>
89.9
> <JCHEM_REFRACTIVITY>
170.15690000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$