1.0 2010-04-08 22:09:47 UTC 2019-11-26 03:05:19 UTC FDB011705 Vignatic acid B Constituent of Vigna radiata (mung bean). Vignatic acid B is found in pulses. C27H41N3O7 519.6303 519.294450681 4-(2-hydroxy-4-methylpentanamido)-7-(2-methylpropyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid 4-(2-hydroxy-4-methylpentanamido)-3-isopropyl-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid 181485-20-1 CC(C)CC(O)C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(CC(C)C)NC1=O)C(O)=O)C=C2)C(C)C InChI=1S/C27H41N3O7/c1-14(2)11-19-24(32)29-20(27(35)36)13-17-7-9-18(10-8-17)37-23(16(5)6)22(26(34)28-19)30-25(33)21(31)12-15(3)4/h7-10,14-16,19-23,31H,11-13H2,1-6H3,(H,28,34)(H,29,32)(H,30,33)(H,35,36) OPWAZQSWJQLOAK-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Cyclic peptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds Alkyl aryl ethers Alpha amino acids and derivatives Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Cyclic carboximidic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Alcohol Alkyl aryl ether Alpha-amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Cyclic alpha peptide Cyclic carboximidic acid Ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Propargyl-type 1,3-dipolar organic compound Secondary alcohol logp 1.80 ALOGPS logs -3.66 ALOGPS solubility 1.13e-01 g/l ALOGPS logp 2.7 ChemAxon pka_strongest_acidic 3.71 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 4-(2-hydroxy-4-methylpentanamido)-7-(2-methylpropyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid ChemAxon average_mass 519.6303 ChemAxon mono_mass 519.294450681 ChemAxon smiles CC(C)CC(O)C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(CC(C)C)NC1=O)C(O)=O)C=C2)C(C)C ChemAxon formula C27H41N3O7 ChemAxon inchi InChI=1S/C27H41N3O7/c1-14(2)11-19-24(32)29-20(27(35)36)13-17-7-9-18(10-8-17)37-23(16(5)6)22(26(34)28-19)30-25(33)21(31)12-15(3)4/h7-10,14-16,19-23,31H,11-13H2,1-6H3,(H,28,34)(H,29,32)(H,30,33)(H,35,36) ChemAxon inchikey OPWAZQSWJQLOAK-UHFFFAOYSA-N ChemAxon polar_surface_area 154.06 ChemAxon refractivity 135.86 ChemAxon polarizability 54.36 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 73110 Specdb::MsMs 73111 Specdb::MsMs 73112 Specdb::MsMs 132201 Specdb::MsMs 132202 Specdb::MsMs 132203 Specdb::MsMs 2412811 Specdb::MsMs 2412812 Specdb::MsMs 2412813 Specdb::MsMs 2550207 Specdb::MsMs 2550208 Specdb::MsMs 2550209 Specdb::CMs 12342 Specdb::CMs 43387 HMDB33617 #<Reference:0x000055ce31fbbf80> Pulses Unknown generic