1.0 2016-09-30 22:54:28 UTC 2020-04-22 15:10:45 UTC BMDB0002354 BMDB02354 Hawkinsin (2-L-Cystein-S-yl-1,4-dihydroxycyclohex-5-en-1- yl)acetic acid 2-Amino-3-{[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanyl}propanoate 2-Amino-3-{[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulphanyl}propanoate 2-Amino-3-{[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulphanyl}propanoic acid Hawkinsin C11H17NO6S 291.321 291.077657971 2-amino-3-{[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanyl}propanoic acid hawkinsin 63224-90-8 NC(CSC1CC(O)C=CC1(O)CC(O)=O)C(O)=O InChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17) SPXVLTDISXZSFM-UHFFFAOYSA-N belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cysteine and derivatives Alpha amino acids Amino acids Carbonyl compounds Carboxylic acids Dialkylthioethers Dicarboxylic acids and derivatives Hydrocarbon derivatives Hydroxy fatty acids Monoalkylamines Organic oxides Organopnictogen compounds Secondary alcohols Sulfenyl compounds Tertiary alcohols Thia fatty acids Alcohol Aliphatic homomonocyclic compound Alpha-amino acid Amine Amino acid Carbonyl group Carboxylic acid Cysteine or derivatives Dialkylthioether Dicarboxylic acid or derivatives Fatty acyl Hydrocarbon derivative Hydroxy fatty acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Secondary alcohol Sulfenyl compound Tertiary alcohol Thia fatty acid Thioether Aliphatic homomonocyclic compounds Solid logp -3.19 ALOGPS logs -1.41 ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 1.94 ChemAxon pka_strongest_basic 9.13 ChemAxon iupac 2-amino-3-{[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanyl}propanoic acid ChemAxon average_mass 291.321 ChemAxon mono_mass 291.077657971 ChemAxon smiles NC(CSC1CC(O)C=CC1(O)CC(O)=O)C(O)=O ChemAxon formula C11H17NO6S ChemAxon inchi InChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17) ChemAxon inchikey SPXVLTDISXZSFM-UHFFFAOYSA-N ChemAxon polar_surface_area 141.08 ChemAxon refractivity 68.53 ChemAxon polarizability 27.83 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 24578 Specdb::CMs 38384 Specdb::CMs 173985 Specdb::MsMs 97554 Specdb::MsMs 97555 Specdb::MsMs 97556 Specdb::MsMs 162300 Specdb::MsMs 162301 Specdb::MsMs 162302 Specdb::MsMs 2295042 Specdb::MsMs 2295043 Specdb::MsMs 2295044 Specdb::MsMs 2640319 Specdb::MsMs 2640320 Specdb::MsMs 2640321 Specdb::NmrOneD 122378 Specdb::NmrOneD 122379 Specdb::NmrOneD 122380 Specdb::NmrOneD 122381 Specdb::NmrOneD 122382 Specdb::NmrOneD 122383 Specdb::NmrOneD 122384 Specdb::NmrOneD 122385 Specdb::NmrOneD 122386 Specdb::NmrOneD 122387 Specdb::NmrOneD 122388 Specdb::NmrOneD 122389 Specdb::NmrOneD 122390 Specdb::NmrOneD 122391 Specdb::NmrOneD 122392 Specdb::NmrOneD 122393 Specdb::NmrOneD 122394 Specdb::NmrOneD 122395 Specdb::NmrOneD 122396 Specdb::NmrOneD 122397 FDB022975 151775 173909 149584 CPD66-101 Hawkinsin 6641