Mrv1652303102016482D          

 43 42  0  0  1  0            999 V2000
   12.1404   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3154   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029   -9.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779   -9.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279  -10.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404  -11.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279  -11.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779  -13.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029  -13.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3154  -14.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404  -14.0582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5529  -14.7726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779  -14.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7904  -15.4871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3779  -16.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7904  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779  -17.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -17.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -17.6305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2654  -16.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2654  -18.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -19.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0904  -18.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -15.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -16.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -14.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -14.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2654  -14.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0904  -14.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -13.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5529  -13.3437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1404  -12.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779  -13.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0279  -11.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -11.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -11.2003    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 36  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  1  0  0  0
 19 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  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB029237

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H45N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h3-4,6-7,9-13,16,22-25,34H,2,5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b4-3-,7-6-,10-9-,12-11+,16-13+/t22-,23+,24+,25-/m1/s1

> <INCHI_KEY>
OSBTVMNXIHRFGN-KERZFGRDSA-N

> <FORMULA>
C30H45N3O9S

> <MOLECULAR_WEIGHT>
623.758

> <EXACT_MASS>
623.287650743

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
67.41939142001875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.3765697471242752

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5416019073472174

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8010813436584683

> <JCHEM_PKA_STRONGEST_BASIC>
9.311641344435598

> <JCHEM_POLAR_SURFACE_AREA>
216.34999999999997

> <JCHEM_REFRACTIVITY>
169.62760000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029237

> <GENERIC_NAME>
Leukotriene C5

$$$$