Mrv0541 05061311062D
27 26 0 0 0 0 999 V2000
2.9980 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 6.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 3.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 4.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 6.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 4.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 6.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 3.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 5.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 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 2 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 2 0 0 0 0
21 2 1 0 0 0 0
22 18 1 0 0 0 0
22 19 1 0 0 0 0
23 19 1 0 0 0 0
23 20 1 0 0 0 0
24 21 2 0 0 0 0
25 22 2 0 0 0 0
26 23 1 0 0 0 0
27 20 1 0 0 0 0
27 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018978
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCC\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H40O4/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/h10-11,17-18,23,26H,3-9,12-16,19-20H2,1-2H3/b11-10-,18-17+
> <INCHI_KEY>
RCVPNKIEBGIOFR-APUJEFNWSA-N
> <FORMULA>
C23H40O4
> <MOLECULAR_WEIGHT>
380.5613
> <EXACT_MASS>
380.292659768
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
46.91487986332794
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5E,12Z)-2-hydroxy-4-oxohenicosa-5,12-dien-1-yl acetate
> <ALOGPS_LOGP>
6.51
> <JCHEM_LOGP>
6.3418026219999994
> <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>
63.60000000000001
> <JCHEM_REFRACTIVITY>
113.56219999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.87e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5E,12Z)-2-hydroxy-4-oxohenicosa-5,12-dien-1-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018978
> <GENERIC_NAME>
2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate
$$$$