Mrv0541 02251208072D
25 24 0 0 1 0 999 V2000
9.7640 -13.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1765 -13.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0015 -13.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4140 -12.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2390 -12.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6515 -11.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4765 -11.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2390 -10.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4140 -10.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0015 -10.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1765 -10.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7640 -10.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9390 -10.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5265 -11.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7015 -11.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2890 -12.3181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7015 -13.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4640 -12.3181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0515 -13.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0515 -11.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4640 -10.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0515 -10.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4640 -9.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2890 -9.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0515 -8.7457 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
6 8 1 0 0 0 0
8 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 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
M END
> <DATABASE_ID>
FDB029130
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC(=O)CC\C=C/C=C/C=C/[C@@H](O)[C@H](O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,18-19,22-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t18-,19-/m1/s1
> <INCHI_KEY>
FPRPRBFSKMFXRV-HJGGDGFVSA-N
> <FORMULA>
C20H32O5
> <MOLECULAR_WEIGHT>
352.4651
> <EXACT_MASS>
352.224974134
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
41.36745936700909
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5R,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid
> <ALOGPS_LOGP>
3.57
> <JCHEM_LOGP>
3.464160068333333
> <ALOGPS_LOGS>
-3.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.658865129237427
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475339032311918
> <JCHEM_PKA_STRONGEST_BASIC>
-3.170315174086335
> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001
> <JCHEM_REFRACTIVITY>
102.3558
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.17e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029130
> <GENERIC_NAME>
13,14-Dihydro-15-oxo-lipoxin A4
$$$$