Mrv1652303102016482D          

 34 33  0  0  1  0            999 V2000
   13.1201  -11.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -11.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911  -11.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766  -11.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766  -12.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622  -13.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622  -13.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766  -14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766  -15.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911  -15.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4056  -15.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1201  -15.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8346  -15.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490  -15.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2635  -15.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9780  -15.4946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9780  -16.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6924  -16.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4069  -16.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6924  -17.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9780  -17.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4069  -17.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1214  -17.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8359  -17.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8359  -18.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5504  -17.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2635  -14.2571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5490  -13.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9780  -13.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6924  -14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4069  -13.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1214  -14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1214  -15.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8359  -13.8446    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  2  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 27  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  6  0  0  0
 27 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
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095990

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@H](SC[C@H](N)C(=O)NCC(O)=O)[C@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H38N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h3-4,6-7,9-13,16,20-22,28H,2,5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b4-3-,7-6-,10-9-,12-11+,16-13+/t20-,21+,22-/m0/s1

> <INCHI_KEY>
RWLDHKGRPLNPBN-DSJHTHEWSA-N

> <FORMULA>
C25H38N2O6S

> <MOLECULAR_WEIGHT>
494.644

> <EXACT_MASS>
494.245057648

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.94686698723376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.40101688630769766

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.215832547861241

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.290179717912459

> <JCHEM_PKA_STRONGEST_BASIC>
8.049653171894935

> <JCHEM_POLAR_SURFACE_AREA>
149.95000000000002

> <JCHEM_REFRACTIVITY>
141.53980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-amino-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095990

> <GENERIC_NAME>
Leukotriene D5

$$$$