Mrv0541 02231219382D          

 34 33  0  0  1  0            999 V2000
   27.7501  -17.7539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.0357  -15.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8922  -21.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4632  -16.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3211  -21.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1777  -15.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6067  -18.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3211  -20.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7501  -19.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0357  -16.5164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.0357  -18.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7501  -16.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.0357  -18.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3211  -16.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3226  -20.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6067  -16.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0370  -20.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3226  -21.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6067  -20.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8922  -16.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0370  -19.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0370  -17.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0370  -21.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6067  -21.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1777  -16.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3211  -19.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7516  -18.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7516  -18.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4646  -16.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0370  -16.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1791  -16.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3226  -16.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8936  -16.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6081  -16.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  6  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 29  1  1  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 30  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003080

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N2O6S/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/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20?,21-,22+/m0/s1

> <INCHI_KEY>
YEESKJGWJFYOOK-LDDGIIIKSA-N

> <FORMULA>
C25H40N2O6S

> <MOLECULAR_WEIGHT>
496.66

> <EXACT_MASS>
496.260707712

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
56.15549066315798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7629385429743649

> <ALOGPS_LOGS>
-5.28

> <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>
149.95

> <JCHEM_REFRACTIVITY>
140.4232

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leukotriene D4

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003080

> <GENERIC_NAME>
Leukotriene D4

> <SYNONYMS>
(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-L-cysteinyl)-glycine ; Leukotriene D; LTD; LTD4

$$$$