1.0 2010-04-08 22:14:14 UTC 2019-11-26 03:17:21 UTC FDB019268 Ustiloxin A Isolated from the false smut balls caused by Ustilaginoidea virens on rice. Ustiloxin A is found in cereals and cereal products. C28H43N5O12S 673.732 673.262892555 2-amino-5-({4-[(carboxymethyl)carbamoyl]-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-13-yl}sulfinyl)-4-hydroxypentanoic acid 2-amino-5-[4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-7-isopropyl-3-methyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-13-ylsulfinyl]-4-hydroxypentanoic acid 141044-51-1 CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CC(O)CC(N)C(O)=O InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43) QRLBQXQEGMBXFM-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 Aromatic heteropolycyclic compounds 1,3-aminoalcohols 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Alpha amino acid amides Alpha amino acids Amino acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Cyclic peptides Dialkylamines Dicarboxylic acids and derivatives Hydrocarbon derivatives Lactams Macrolactams Monoalkylamines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Oxacyclic compounds Secondary alcohols Secondary carboxylic acid amides Sulfinyl compounds Sulfoxides 1,3-aminoalcohol 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Alpha-amino acid Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Cyclic alpha peptide Dicarboxylic acid or derivatives Ether Hydrocarbon derivative Lactam Macrolactam N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Primary aliphatic amine Primary amine Secondary alcohol Secondary aliphatic amine Secondary amine Secondary carboxylic acid amide Sulfinyl compound Sulfoxide logp -1.57 ALOGPS logs -2.23 ALOGPS solubility 4.01e+00 g/l ALOGPS melting_point Mp 195° dec. logp -8 ChemAxon pka_strongest_acidic 1.05 ChemAxon pka_strongest_basic 8.8 ChemAxon iupac 2-amino-5-({4-[(carboxymethyl)carbamoyl]-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-13-yl}sulfinyl)-4-hydroxypentanoic acid ChemAxon average_mass 673.732 ChemAxon mono_mass 673.262892555 ChemAxon smiles CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CC(O)CC(N)C(O)=O ChemAxon formula C28H43N5O12S ChemAxon inchi InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43) ChemAxon inchikey QRLBQXQEGMBXFM-UHFFFAOYSA-N ChemAxon polar_surface_area 286.94 ChemAxon refractivity 161.85 ChemAxon polarizability 65.61 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 14 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 50325 Specdb::MsMs 50326 Specdb::MsMs 50327 Specdb::MsMs 141114 Specdb::MsMs 141115 Specdb::MsMs 141116 Specdb::MsMs 2357130 Specdb::MsMs 2357131 Specdb::MsMs 2357132 Specdb::MsMs 2608536 Specdb::MsMs 2608537 Specdb::MsMs 2608538 Specdb::NmrOneD 34082 Specdb::NmrOneD 34083 Specdb::NmrOneD 34084 Specdb::NmrOneD 34085 Specdb::NmrOneD 34086 Specdb::NmrOneD 34087 Specdb::NmrOneD 34088 Specdb::NmrOneD 34089 Specdb::NmrOneD 34090 Specdb::NmrOneD 34091 Specdb::NmrOneD 34092 Specdb::NmrOneD 34093 Specdb::NmrOneD 34094 Specdb::NmrOneD 34095 Specdb::NmrOneD 34096 Specdb::NmrOneD 34097 Specdb::NmrOneD 34098 Specdb::NmrOneD 34099 Specdb::NmrOneD 34100 Specdb::NmrOneD 34101 Specdb::CMs 18256 Specdb::CMs 704531 Specdb::CMs 704532 Specdb::CMs 704533 Specdb::CMs 704534 Specdb::CMs 704535 Specdb::CMs 704536 Specdb::CMs 704537 Specdb::CMs 704538 Specdb::CMs 704539 Specdb::CMs 704540 Specdb::CMs 704541 Specdb::CMs 704542 Specdb::CMs 704543 Specdb::CMs 704544 Specdb::CMs 704545 Specdb::CMs 704546 Specdb::CMs 704547 Specdb::CMs 704548 Specdb::CMs 704549 Specdb::CMs 704550 Specdb::CMs 704551 Specdb::CMs 704552 Specdb::CMs 704553 Specdb::CMs 704554 HMDB39640 #<Reference:0x000055ce32750688> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic