ChEBI
  Mrv1652309042000172D          

 25 24  0  0  1  0            999 V2000
   14.6394  -28.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9249  -28.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9249  -27.6524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104  -27.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104  -26.4149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9249  -26.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6394  -26.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6394  -27.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3539  -26.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684  -26.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7828  -26.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4973  -26.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7828  -25.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4973  -24.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684  -24.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4959  -26.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4959  -25.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7815  -26.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0670  -26.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524  -26.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6381  -26.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524  -27.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104  -28.8899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4959  -28.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104  -29.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  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 16  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022405

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1

> <INCHI_KEY>
VDYDCVUWILIYQF-CSMHCCOUSA-N

> <FORMULA>
C13H21N3O8S

> <MOLECULAR_WEIGHT>
379.386

> <EXACT_MASS>
379.104935353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.011916776462776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(2R)-2-hydroxypropanoyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.88

> <JCHEM_LOGP>
-5.369701498472575

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.343963632400796

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7414579722275407

> <JCHEM_PKA_STRONGEST_BASIC>
9.311036181503438

> <JCHEM_POLAR_SURFACE_AREA>
196.12

> <JCHEM_REFRACTIVITY>
84.7788

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-lactoylglutathione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022405

> <GENERIC_NAME>
S-Lactoylglutathione

$$$$