Mrv0541 05061312272D
42 42 0 0 0 0 999 V2000
6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -14.8500 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
7.1447 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -13.6125 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
17.8618 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -14.0250 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
20.0052 -14.0250 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
27.1499 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -14.0250 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
22.1486 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -13.6125 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 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -12.7875 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
20 19 1 0 0 0 0
22 21 1 0 0 0 0
23 21 1 0 0 0 0
24 20 1 0 0 0 0
26 25 1 0 0 0 0
30 2 1 0 0 0 0
30 3 1 0 0 0 0
30 22 2 0 0 0 0
31 4 1 0 0 0 0
31 23 1 0 0 0 0
31 25 2 0 0 0 0
32 27 2 0 0 0 0
32 29 1 0 0 0 0
33 26 1 0 0 0 0
34 28 1 0 0 0 0
34 32 1 0 0 0 0
35 27 1 0 0 0 0
35 33 2 0 0 0 0
36 24 1 0 0 0 0
37 33 1 0 0 0 0
37 34 2 0 0 0 0
38 28 2 0 0 0 0
39 36 2 0 0 0 0
40 37 1 0 0 0 0
41 5 1 0 0 0 0
41 35 1 0 0 0 0
42 29 1 0 0 0 0
42 36 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021077
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O
> <INCHI_IDENTIFIER>
InChI=1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3/b31-25+
> <INCHI_KEY>
MUPDKCFZUFURPT-QCKNELIISA-N
> <FORMULA>
C37H60O5
> <MOLECULAR_WEIGHT>
584.8693
> <EXACT_MASS>
584.44407503
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
74.07860091098183
> <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 octadecanoate
> <ALOGPS_LOGP>
9.52
> <JCHEM_LOGP>
12.305634312666669
> <ALOGPS_LOGS>
-6.83
> <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>
178.74080000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.65e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021077
> <GENERIC_NAME>
Hericene C
$$$$