1.0
2020-04-20 17:31:13 UTC
2020-04-21 18:02:23 UTC
FDB112181
Oxidized glutathione
C20H32N6O12S2
612.631
612.151961898
2-amino-4-[(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl)carbamoyl]butanoic acid
oxiglutatione
NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)
YPZRWBKMTBYPTK-UHFFFAOYSA-N
belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Oligopeptides
Organic compounds
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Aliphatic acyclic compounds
Alpha amino acid amides
Alpha amino acids
Amino acids
Carbonyl compounds
Carboxylic acids
Cysteine and derivatives
Dialkyldisulfides
Gamma-glutamyl peptides
Glutamine and derivatives
Hydrocarbon derivatives
Monoalkylamines
N-acyl amines
N-acyl-alpha amino acids
Organic oxides
Organopnictogen compounds
Secondary carboxylic acid amides
Sulfenyl compounds
Tetracarboxylic acids and derivatives
Aliphatic acyclic compound
Alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alpha-oligopeptide
Amine
Amino acid
Amino acid or derivatives
Carbonyl group
Carboxamide group
Carboxylic acid
Cysteine or derivatives
Dialkyldisulfide
Fatty acyl
Fatty amide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
Hydrocarbon derivative
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-amine
N-substituted-alpha-amino acid
Organic disulfide
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organosulfur compound
Primary aliphatic amine
Primary amine
Secondary carboxylic acid amide
Sulfenyl compound
Tetracarboxylic acid or derivatives
logp
-3.60
logs
-3.18
solubility
4.06e-01 g/l
logp
-10
pka_strongest_acidic
1.44
pka_strongest_basic
9.61
iupac
2-amino-4-[(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl)carbamoyl]butanoic acid
average_mass
612.631
mono_mass
612.151961898
smiles
NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O
formula
C20H32N6O12S2
inchi
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)
inchikey
YPZRWBKMTBYPTK-UHFFFAOYSA-N
polar_surface_area
317.64
refractivity
136.65
polarizability
58.43
rotatable_bond_count
21
acceptor_count
14
donor_count
10
physiological_charge
-2
formal_charge
0
Specdb::CMs
26116
Specdb::CMs
38575
Specdb::CMs
102671
Specdb::CMs
102672
Specdb::NmrOneD
5186
Specdb::NmrOneD
269318
Specdb::NmrOneD
269319
Specdb::NmrOneD
269320
Specdb::NmrOneD
269321
Specdb::NmrOneD
269322
Specdb::NmrOneD
269323
Specdb::NmrOneD
269324
Specdb::NmrOneD
269325
Specdb::NmrOneD
269326
Specdb::NmrOneD
269327
Specdb::NmrOneD
269328
Specdb::NmrOneD
269329
Specdb::NmrOneD
269330
Specdb::NmrOneD
269331
Specdb::NmrOneD
269332
Specdb::NmrOneD
269333
Specdb::NmrOneD
269334
Specdb::NmrOneD
269335
Specdb::NmrOneD
269336
Specdb::NmrOneD
269337
Specdb::MsMs
178233
Specdb::MsMs
178234
Specdb::MsMs
178235
Specdb::MsMs
180549
Specdb::MsMs
180550
Specdb::MsMs
180551
Specdb::MsMs
1218180
Specdb::MsMs
1218181
Specdb::MsMs
1218182
Specdb::MsMs
1218183
Specdb::MsMs
1218184
Specdb::MsMs
1218185
Specdb::MsMs
1218186
Specdb::MsMs
1218187
Specdb::MsMs
1218188
Specdb::MsMs
1218189
Specdb::MsMs
1218190
Specdb::MsMs
1218191
Specdb::MsMs
1218192
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823