Mrv0541 05061305432D
21 20 0 0 0 0 999 V2000
-2.7177 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 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
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
5.8559 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
5.8559 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 2 0 0 0 0
5 4 1 0 0 0 0
6 5 2 0 0 0 0
7 6 1 0 0 0 0
8 7 2 0 0 0 0
9 8 1 0 0 0 0
10 9 2 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
16 15 1 0 0 0 0
17 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 2 0 0 0 0
20 18 2 0 0 0 0
21 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB003104
> <DATABASE_NAME>
foodb
> <SMILES>
CC\C=C/C=C/C=C\C=C\CCCCC(=O)CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h3-10H,2,11-16H2,1H3,(H,20,21)/b4-3-,6-5+,8-7-,10-9+
> <INCHI_KEY>
ZYOSGENSARGRME-WYVWLRFESA-N
> <FORMULA>
C18H26O3
> <MOLECULAR_WEIGHT>
290.3972
> <EXACT_MASS>
290.188194698
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
34.900084254625405
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(9E,11Z,13E,15Z)-4-oxooctadeca-9,11,13,15-tetraenoic acid
> <ALOGPS_LOGP>
5.03
> <JCHEM_LOGP>
4.518815755666666
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5748403800764335
> <JCHEM_PKA_STRONGEST_BASIC>
-7.356579953161711
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
91.39339999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.71e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(9E,11Z,13E,15Z)-4-oxooctadeca-9,11,13,15-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB003104
> <GENERIC_NAME>
(9Z,11E,13E,15Z)-4-Oxo-9,11,13,15-octadecatetraenoic acid
$$$$