Mrv1652303102016462D          

 30 29  0  0  1  0            999 V2000
   14.2660  -13.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8535  -13.0584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2660  -12.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8535  -11.6295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2660  -10.9150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0910  -10.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035  -10.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3285  -10.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7410   -9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5660   -9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9785   -8.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5660   -8.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9785   -7.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5660   -6.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7410   -6.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3285   -5.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -5.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910   -5.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910   -6.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8535  -10.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0285  -10.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2660   -9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910   -9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -8.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1490   -8.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4399   -8.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0285  -13.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160  -12.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160  -13.7730    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
  2 28  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  1  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
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB029145

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO7S/c22-16(21(28)29)15-30-18(17(23)11-10-14-20(26)27)12-8-6-4-2-1-3-5-7-9-13-19(24)25/h1-2,4-8,12,16-18,23H,3,9-11,13-15,22H2,(H,24,25)(H,26,27)(H,28,29)/b2-1-,6-4+,7-5-,12-8+/t16-,17+,18-/m1/s1

> <INCHI_KEY>
OXCSBZDIZXLXRX-CBAWHTJISA-N

> <FORMULA>
C21H31NO7S

> <MOLECULAR_WEIGHT>
441.538

> <EXACT_MASS>
441.182123041

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.55168410463694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.19293535922521277

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.311065668789562

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3836530908114586

> <JCHEM_PKA_STRONGEST_BASIC>
9.130065874228158

> <JCHEM_POLAR_SURFACE_AREA>
158.14999999999998

> <JCHEM_REFRACTIVITY>
120.08309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029145

> <GENERIC_NAME>
18-Carboxy-dinor-LTE4

$$$$