Mrv0541 02241211072D
43 44 0 0 0 0 999 V2000
-4.4839 -0.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2847 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2847 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4839 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 2.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9259 3.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2847 3.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 3.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0053 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0855 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8864 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8864 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0855 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0855 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2847 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2847 -2.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4839 -2.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8436 -2.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7633 1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8864 -1.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0855 -2.7223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0467 -3.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9278 -3.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5275 -2.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1229 -3.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1229 -2.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4819 -2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7621 -2.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0414 -2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 -2.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3201 -2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0407 -2.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 -2.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4024 -2.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1229 -2.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7641 -2.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 -2.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2053 -2.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8456 -2.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5670 -2.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2874 -2.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9278 -2.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9278 -3.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 19 2 0 0 0 0
5 7 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 26 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017953
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC\C=C\C=C\CCCCCCCCC(=O)OCC(CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N)NC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C35H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(41)42-25-27(37-26(2)38)23-29(39)28-21-22-31-33(34(28)36)30(40)24-35(3,4)43-31/h9-12,21-22,27H,5-8,13-20,23-25,36H2,1-4H3,(H,37,38)/b10-9+,12-11+
> <INCHI_KEY>
MCIFNOLGPRTLRK-HULFFUFUSA-N
> <FORMULA>
C35H52N2O6
> <MOLECULAR_WEIGHT>
596.7972
> <EXACT_MASS>
596.382537406
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
72.38846714514712
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl (10E,12E)-octadeca-10,12-dienoate
> <ALOGPS_LOGP>
6.84
> <JCHEM_LOGP>
7.6251795593333345
> <ALOGPS_LOGS>
-6.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.23549428952445
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97240158113221
> <JCHEM_PKA_STRONGEST_BASIC>
0.47243933569550556
> <JCHEM_POLAR_SURFACE_AREA>
124.78999999999999
> <JCHEM_REFRACTIVITY>
173.7165
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl (10E,12E)-octadeca-10,12-dienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017953
> <GENERIC_NAME>
3'-N-Acetyl-4'-O-(10,12-octadecadienoyl)fusarochromanone
$$$$