Mrv0541 02251208092D
31 30 0 0 1 0 999 V2000
14.9701 -10.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2556 -10.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5412 -10.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8266 -10.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1122 -10.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3977 -10.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6832 -10.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6832 -9.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9688 -9.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9688 -8.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6832 -7.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6832 -7.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3977 -6.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3977 -5.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1122 -5.4105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8266 -5.8230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8266 -6.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5412 -7.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5412 -7.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2556 -8.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9701 -7.8856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2556 -9.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5412 -5.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1122 -4.5855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.3977 -4.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3977 -3.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1122 -2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8266 -3.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1122 -2.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6832 -2.9355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6846 -10.7731 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 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 1 0 0 0
16 17 1 0 0 0 0
16 23 1 1 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
31 1 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029162
> <DATABASE_NAME>
foodb
> <SMILES>
NC(CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19?,20-,21+/m0/s1
> <INCHI_KEY>
BJRMBXPQAMDCMG-QHZDNRHLSA-N
> <FORMULA>
C23H37NO6S
> <MOLECULAR_WEIGHT>
455.608
> <EXACT_MASS>
455.234158611
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
52.01332000292596
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid
> <ALOGPS_LOGP>
0.30
> <JCHEM_LOGP>
0.5843965106519243
> <ALOGPS_LOGS>
-4.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.456034343879344
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3851479119362895
> <JCHEM_PKA_STRONGEST_BASIC>
9.130042934246712
> <JCHEM_POLAR_SURFACE_AREA>
141.07999999999998
> <JCHEM_REFRACTIVITY>
129.54839999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-[(2-amino-2-carboxyethyl)sulfanyl]-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029162
> <GENERIC_NAME>
20-Hydroxy-leukotriene E4
$$$$