1.0
2019-10-16 14:29:48 UTC
2019-10-16 14:29:48 UTC
FDB093728
Iberin-glutathione
C15H26N4O7S3
470.57
470.096362715
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
CS(=O)CCCN=C(S)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O
InChI=1S/C15H26N4O7S3/c1-29(26)6-2-5-17-15(27)28-8-10(13(23)18-7-12(21)22)19-11(20)4-3-9(16)14(24)25/h9-10H,2-8,16H2,1H3,(H,17,27)(H,18,23)(H,19,20)(H,21,22)(H,24,25)
VSDUBRGHFZYNJY-UHFFFAOYSA-N
logp
-1.11
logs
-3.30
solubility
2.36e-01 g/l
logp
-5
pka_strongest_acidic
1.82
pka_strongest_basic
9.54
iupac
2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(3-methanesulfinylpropyl)thio(carbonoimidyl)]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
average_mass
470.57
mono_mass
470.096362715
smiles
CS(=O)CCCN=C(S)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O
formula
C15H26N4O7S3
inchi
InChI=1S/C15H26N4O7S3/c1-29(26)6-2-5-17-15(27)28-8-10(13(23)18-7-12(21)22)19-11(20)4-3-9(16)14(24)25/h9-10H,2-8,16H2,1H3,(H,17,27)(H,18,23)(H,19,20)(H,21,22)(H,24,25)
inchikey
VSDUBRGHFZYNJY-UHFFFAOYSA-N
polar_surface_area
195.23
refractivity
113.44
polarizability
47.68
rotatable_bond_count
15
acceptor_count
11
donor_count
6
physiological_charge
-1
formal_charge
0
Specdb::CMs
82708
Specdb::MsMs
1013603
Specdb::MsMs
1013604
Specdb::MsMs
1013605
Specdb::MsMs
1137329
Specdb::MsMs
1137330
Specdb::MsMs
1137331
FOBI:030648