Mrv1652305221921002D          

 45 44  0  0  1  0            999 V2000
    4.7035    8.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    7.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    7.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    7.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    5.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4274    1.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5431   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    1.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -4.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -3.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.6887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330    5.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    7.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    5.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    5.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    3.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6528    2.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075    2.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -0.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    1.9360    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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  4  0  0  0
 27 25  2  0  0  0  0
 21 28  1  6  0  0  0
 29 23  2  0  0  0  0
 30 23  1  0  0  0  0
 31 24  2  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 19  1  0  0  0  0
 22 34  1  1  0  0  0
 35  6  1  0  0  0  0
  7 36  1  4  0  0  0
 37  9  1  0  0  0  0
 10 38  1  4  0  0  0
 39 11  1  0  0  0  0
 40 12  1  0  0  0  0
 41 13  1  0  0  0  0
 42 16  1  0  0  0  0
 43 20  1  0  0  0  0
 21 44  1  6  0  0  0
 22 45  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB023105

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(CCCCC)=C([H])CC([H])=C([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(SCC([H])(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-DRETYUQKSA-N

> <FORMULA>
C25H40N2O6S

> <MOLECULAR_WEIGHT>
496.66

> <EXACT_MASS>
496.260707712

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.211779290209826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.4726525619791506

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9079171104760526

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.228349884186795

> <JCHEM_PKA_STRONGEST_BASIC>
9.199176958304562

> <JCHEM_POLAR_SURFACE_AREA>
153.44

> <JCHEM_REFRACTIVITY>
140.94490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023105

> <GENERIC_NAME>
Leukotriene D4

$$$$