Mrv1652305221920412D
29 28 0 0 1 0 999 V2000
3.3809 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -5.6645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6204 -2.3645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3349 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 -6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 -6.0770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 -3.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 -6.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 -5.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 -5.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
7 2 1 0 0 0 0
8 3 1 0 0 0 0
9 6 1 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
7 15 1 6 0 0 0
8 16 1 6 0 0 0
16 10 2 0 0 0 0
9 17 1 1 0 0 0
17 11 2 0 0 0 0
10 18 1 4 0 0 0
11 19 1 4 0 0 0
20 12 2 0 0 0 0
21 12 1 0 0 0 0
22 13 2 0 0 0 0
23 13 1 0 0 0 0
24 14 2 0 0 0 0
25 14 1 0 0 0 0
26 1 1 0 0 0 0
26 6 1 0 0 0 0
7 27 1 6 0 0 0
8 28 1 6 0 0 0
9 29 1 1 0 0 0
M END
> <DATABASE_ID>
FDB019017
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](N)(CCC(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CSC)C(O)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O8S/c1-26-6-9(14(24)25)17-11(19)5-3-8(13(22)23)16-10(18)4-2-7(15)12(20)21/h7-9H,2-6,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t7-,8-,9+/m1/s1
> <INCHI_KEY>
GKIHDWYFYBDIIK-HLTSFMKQSA-N
> <FORMULA>
C14H23N3O8S
> <MOLECULAR_WEIGHT>
393.413
> <EXACT_MASS>
393.120585417
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
38.03363081705793
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-4-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid
> <ALOGPS_LOGP>
-2.51
> <JCHEM_LOGP>
-2.7724212060874103
> <ALOGPS_LOGS>
-3.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.266872406612409
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9345946821662574
> <JCHEM_PKA_STRONGEST_BASIC>
9.536202933528845
> <JCHEM_POLAR_SURFACE_AREA>
203.09999999999997
> <JCHEM_REFRACTIVITY>
90.0936
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-4-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019017
> <GENERIC_NAME>
(gamma-Glutamyl-gamma-glutamyl)-S-methylcysteine
$$$$