1.0 2019-10-16 14:41:44 UTC 2019-10-16 14:41:44 UTC FDB093759 Sulforaphane-glutathione C16H28N4O7S3 484.6 484.11201278 (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid (2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid [H][C@](N)(CCC(O)=N[C@@]([H])(CSC(S)=NCCCCS(C)=O)C(O)=NCC(O)=O)C(O)=O InChI=1S/C16H28N4O7S3/c1-30(27)7-3-2-6-18-16(28)29-9-11(14(24)19-8-13(22)23)20-12(21)5-4-10(17)15(25)26/h10-11H,2-9,17H2,1H3,(H,18,28)(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t10-,11-,30?/m0/s1 ROARKYNVUQLTDP-QGQIPBJJSA-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 Amino acids Carbonyl compounds Carboxylic acids Cysteine and derivatives Dicarboxylic acids and derivatives Dithiocarbamic acid esters Fatty acids and conjugates Gamma-glutamyl peptides Glutamine and derivatives Hydrocarbon derivatives L-alpha-amino acids Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Sulfenyl compounds Sulfinyl compounds Sulfoxides 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 Dicarboxylic acid or derivatives Dithiocarbamic acid ester Fatty acid Fatty acyl Fatty amide Gamma-glutamyl alpha peptide Glutamine or derivatives Hydrocarbon derivative L-alpha-amino acid N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-substituted-alpha-amino acid 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 Sulfinyl compound Sulfoxide logp -0.93 ALOGPS logs -3.51 ALOGPS solubility 1.48e-01 g/l ALOGPS logp -4.6 ChemAxon pka_strongest_acidic 1.85 ChemAxon pka_strongest_basic 9.54 ChemAxon iupac (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid ChemAxon average_mass 484.6 ChemAxon mono_mass 484.11201278 ChemAxon smiles [H][C@](N)(CCC(O)=N[C@@]([H])(CSC(S)=NCCCCS(C)=O)C(O)=NCC(O)=O)C(O)=O ChemAxon formula C16H28N4O7S3 ChemAxon inchi InChI=1S/C16H28N4O7S3/c1-30(27)7-3-2-6-18-16(28)29-9-11(14(24)19-8-13(22)23)20-12(21)5-4-10(17)15(25)26/h10-11H,2-9,17H2,1H3,(H,18,28)(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t10-,11-,30?/m0/s1 ChemAxon inchikey ROARKYNVUQLTDP-QGQIPBJJSA-N ChemAxon polar_surface_area 195.23 ChemAxon refractivity 118.09 ChemAxon polarizability 49.73 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 132714 Specdb::CMs 140448 Specdb::MsMs 3058687 Specdb::MsMs 3058688 Specdb::MsMs 3058689 Specdb::MsMs 3108041 Specdb::MsMs 3108042 Specdb::MsMs 3108043 Specdb::NmrOneD 75532 Specdb::NmrOneD 75533 Specdb::NmrOneD 75534 Specdb::NmrOneD 75535 Specdb::NmrOneD 75536 Specdb::NmrOneD 75537 Specdb::NmrOneD 75538 Specdb::NmrOneD 75539 Specdb::NmrOneD 75540 Specdb::NmrOneD 75541 Specdb::NmrOneD 75542 Specdb::NmrOneD 75543 Specdb::NmrOneD 75544 Specdb::NmrOneD 75545 Specdb::NmrOneD 75546 Specdb::NmrOneD 75547 Specdb::NmrOneD 75548 Specdb::NmrOneD 75549 Specdb::NmrOneD 75550 Specdb::NmrOneD 75551 FOBI:030643