Mrv0541 02241212062D
27 26 0 0 0 0 999 V2000
-8.3309 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6170 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9032 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1893 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4754 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9364 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5059 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6808 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4649 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1800 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7561 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 1.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4713 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1866 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4713 1.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9018 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6156 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6142 -1.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
M END
> <DATABASE_ID>
FDB015473
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3/b8-7-,11-10-,18-17+
> <INCHI_KEY>
YLWJMUPPJKELEC-GQQAEKEGSA-N
> <FORMULA>
C23H38O4
> <MOLECULAR_WEIGHT>
378.5454
> <EXACT_MASS>
378.277009704
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
45.512510303263284
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5E,12Z,15Z)-2-hydroxy-4-oxohenicosa-5,12,15-trien-1-yl acetate
> <ALOGPS_LOGP>
6.04
> <JCHEM_LOGP>
5.979880965333335
> <ALOGPS_LOGS>
-6.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.967565454654192
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.246538581306584
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1247225451344747
> <JCHEM_POLAR_SURFACE_AREA>
63.6
> <JCHEM_REFRACTIVITY>
114.67879999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.88e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5E,12Z,15Z)-2-hydroxy-4-oxohenicosa-5,12,15-trien-1-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015473
> <GENERIC_NAME>
Persenone A
$$$$