Mrv0541 02231220212D          

 33 32  0  0  1  0            999 V2000
   16.7313  -13.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0168  -14.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3023  -13.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878  -14.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733  -13.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1589  -14.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444  -13.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444  -13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7299  -12.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7299  -11.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444  -11.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4444  -10.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1589  -10.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1589   -9.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733   -9.0385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8733   -8.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878   -7.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878   -6.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3023   -6.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0168   -6.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0168   -7.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313   -6.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733   -6.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8733   -5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1589   -6.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878   -9.4510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3023   -9.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878  -10.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4634  -10.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4634  -11.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1398  -11.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1398  -12.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8163  -11.5625    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  6  0  0  0
 15 26  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005084

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@H](SC[C@@H](NC(C)=O)C(O)=O)[C@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21-,22-,23+/m1/s1

> <INCHI_KEY>
BGGYAYMMFYBWEX-KDFQUNDDSA-N

> <FORMULA>
C25H39NO6S

> <MOLECULAR_WEIGHT>
481.645

> <EXACT_MASS>
481.249808675

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
55.16689558821063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.190220014666666

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.584661274481932

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8710837656443737

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4948219253287416

> <JCHEM_POLAR_SURFACE_AREA>
123.93

> <JCHEM_REFRACTIVITY>
137.0635

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005084

> <GENERIC_NAME>
N-Acetyl-leukotriene E4

> <SYNONYMS>
N acetyl LTE4; N-Ac-LTE4; N-Acetyl-LTE4; N-Acetylleukotriene E4; NAcLTE4; [5S-[5R*,6S*(S*),7E,9E,11Z,14Z]]-6-[[2-(acetylamino)-2-carboxyethyl]thio]-5-hydroxy-7,9,11,14-Eicosatetraenoic acid 

$$$$