Mrv1652305221921042D
36 35 0 0 1 0 999 V2000
-8.2421 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5276 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8131 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0987 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3842 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9552 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 1.4289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 2.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 2.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 2.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9552 2.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.2539 0.0000 H 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
5 4 1 0 0 0 0
6 4 2 0 0 0 0
7 5 2 0 0 0 0
8 3 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
12 8 1 0 0 0 0
13 9 2 0 0 0 0
14 10 2 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
17 13 1 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
19 18 1 0 0 0 0
20 16 1 0 0 0 0
17 21 1 6 0 0 0
18 22 1 6 0 0 0
19 23 1 1 0 0 0
24 20 2 0 0 0 0
25 20 1 0 0 0 0
26 4 1 0 0 0 0
27 5 1 0 0 0 0
6 28 1 4 0 0 0
29 7 1 0 0 0 0
30 9 1 0 0 0 0
31 10 1 0 0 0 0
13 32 1 4 0 0 0
33 14 1 0 0 0 0
17 34 1 6 0 0 0
18 35 1 6 0 0 0
19 36 1 1 0 0 0
M END
> <DATABASE_ID>
FDB023370
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C(\C([H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(O)[C@@]([H])(O)CCCC(O)=O)=C([H])C([H])=C([H])[C@@]([H])(O)CCCCC
> <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/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4?,7-5+,13-9?,14-10+/t17-,18+,19-/m0/s1
> <INCHI_KEY>
IXAQOQZEOGMIQS-WZCAPKNJSA-N
> <FORMULA>
C20H32O5
> <MOLECULAR_WEIGHT>
352.4651
> <EXACT_MASS>
352.224974134
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
42.15397489291289
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5S,6R,7E,9E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
> <ALOGPS_LOGP>
4.61
> <JCHEM_LOGP>
3.0506450699999985
> <ALOGPS_LOGS>
-3.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.658863253317975
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475339418208748
> <JCHEM_PKA_STRONGEST_BASIC>
-1.575973533829957
> <JCHEM_POLAR_SURFACE_AREA>
97.99
> <JCHEM_REFRACTIVITY>
104.34649999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.41e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023370
> <GENERIC_NAME>
Lipoxin A4
$$$$