1.0 2010-04-08 22:13:39 UTC 2015-07-21 06:27:10 UTC FDB018342 Phomopsin B Mycotoxin from Phomopsis leptostromiformis Phomopsin B C36H46N6O12 754.7834 754.317370966 (2E)-2-[(2E)-2-({1-[3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}formamido)-3-methylpent-2-enamido]but-2-enedioic acid (2E)-2-[(2E)-2-({1-[3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrol-2-yl}formamido)-3-methylpent-2-enamido]but-2-enedioic acid 64925-81-1 CC\C(C)=C(\NC(=O)C1C=CCN1C(=O)C1NC(=O)C(NC(=O)C(NC)C(O)C2=CC(OC1(C)CC)=C(O)C=C2)C(C)=C)C(=O)N\C(=C\C(O)=O)C(O)=O InChI=1S/C36H46N6O12/c1-8-18(5)26(32(49)38-20(35(52)53)16-24(44)45)40-30(47)21-11-10-14-42(21)34(51)29-36(6,9-2)54-23-15-19(12-13-22(23)43)28(46)27(37-7)33(50)39-25(17(3)4)31(48)41-29/h10-13,15-16,21,25,27-29,37,43,46H,3,8-9,14H2,1-2,4-7H3,(H,38,49)(H,39,50)(H,40,47)(H,41,48)(H,44,45)(H,52,53)/b20-16+,26-18+ FHJKRASPFQAQCV-VGBCPRNWSA-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-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Alpha amino acid amides Amino acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Cyclic peptides Dialkylamines Dicarboxylic acids and derivatives Hydrocarbon derivatives Lactams Macrolactams N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Oxacyclic compounds Pyrroline carboxylic acids and derivatives Secondary alcohols Secondary carboxylic acid amides Tertiary carboxylic acid amides Vinylogous amides 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether 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 N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyrroline Pyrroline carboxylic acid or derivatives Secondary alcohol Secondary aliphatic amine Secondary amine Secondary carboxylic acid amide Tertiary carboxylic acid amide Vinylogous amide logp 1.40 ALOGPS logs -4.48 ALOGPS solubility 2.48e-02 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 1.98 ChemAxon pka_strongest_basic 7.69 ChemAxon iupac (2E)-2-[(2E)-2-({1-[3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}formamido)-3-methylpent-2-enamido]but-2-enedioic acid ChemAxon average_mass 754.7834 ChemAxon mono_mass 754.317370966 ChemAxon smiles CC\C(C)=C(\NC(=O)C1C=CCN1C(=O)C1NC(=O)C(NC(=O)C(NC)C(O)C2=CC(OC1(C)CC)=C(O)C=C2)C(C)=C)C(=O)N\C(=C\C(O)=O)C(O)=O ChemAxon formula C36H46N6O12 ChemAxon inchi InChI=1S/C36H46N6O12/c1-8-18(5)26(32(49)38-20(35(52)53)16-24(44)45)40-30(47)21-11-10-14-42(21)34(51)29-36(6,9-2)54-23-15-19(12-13-22(23)43)28(46)27(37-7)33(50)39-25(17(3)4)31(48)41-29/h10-13,15-16,21,25,27-29,37,43,46H,3,8-9,14H2,1-2,4-7H3,(H,38,49)(H,39,50)(H,40,47)(H,41,48)(H,44,45)(H,52,53)/b20-16+,26-18+ ChemAxon inchikey FHJKRASPFQAQCV-VGBCPRNWSA-N ChemAxon polar_surface_area 273.03 ChemAxon refractivity 192.8 ChemAxon polarizability 73.74 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 64804 Specdb::MsMs 58572 Specdb::MsMs 58573 Specdb::MsMs 58574 Specdb::MsMs 114519 Specdb::MsMs 114520 Specdb::MsMs 114521 HMDB38884 #<Reference:0x000055ce317acab0>