1.0 2010-04-08 22:13:07 UTC 2019-11-26 03:14:55 UTC FDB017475 Bn-NCC-2 Isolated from rape cotyledons. Bn-NCC-2 is found in brassicas. Bn-NCC-2 C40H48N4O13 792.8281 792.321787642 6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-4-methyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid 6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-4-methyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid 173740-47-1 CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC3OC(CO)C(O)C(O)C3O)C(C)=C(N1)C=O)=C2C InChI=1S/C40H48N4O13/c1-6-19-15(2)23(44-38(19)53)11-22-17(4)21(7-8-28(47)48)32(42-22)30-31(39(54)55)35(50)29-18(5)24(43-33(29)30)12-25-20(16(3)26(13-45)41-25)9-10-56-40-37(52)36(51)34(49)27(14-46)57-40/h6,13,23,27,30-31,34,36-37,40-43,46,49,51-52H,1,7-12,14H2,2-5H3,(H,44,53)(H,47,48)(H,54,55) KHUYAPOQDBVQNV-UHFFFAOYSA-N belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Tetrapyrroles and derivatives Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds Acetals Aryl alkyl ketones Aryl-aldehydes Azacyclic compounds Carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Hexoses Hydrocarbon derivatives Lactams O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrrolines Secondary alcohols Secondary carboxylic acid amides Substituted pyrroles Vinylogous amides 1,3-dicarbonyl compound Acetal Alcohol Aldehyde Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Aryl-aldehyde Azacycle Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Ketone Lactam Monosaccharide O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Pyrrole Pyrroline Secondary alcohol Secondary carboxylic acid amide Substituted pyrrole Tetrapyrrole skeleton Vinylogous amide logp 1.60 ALOGPS logs -3.83 ALOGPS solubility 1.18e-01 g/l ALOGPS logp 0.58 ChemAxon pka_strongest_acidic 3.66 ChemAxon pka_strongest_basic 1.69 ChemAxon iupac 6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-4-methyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid ChemAxon average_mass 792.8281 ChemAxon mono_mass 792.321787642 ChemAxon smiles CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC3OC(CO)C(O)C(O)C3O)C(C)=C(N1)C=O)=C2C ChemAxon formula C40H48N4O13 ChemAxon inchi InChI=1S/C40H48N4O13/c1-6-19-15(2)23(44-38(19)53)11-22-17(4)21(7-8-28(47)48)32(42-22)30-31(39(54)55)35(50)29-18(5)24(43-33(29)30)12-25-20(16(3)26(13-45)41-25)9-10-56-40-37(52)36(51)34(49)27(14-46)57-40/h6,13,23,27,30-31,34,36-37,40-43,46,49,51-52H,1,7-12,14H2,2-5H3,(H,44,53)(H,47,48)(H,54,55) ChemAxon inchikey KHUYAPOQDBVQNV-UHFFFAOYSA-N ChemAxon polar_surface_area 284.59 ChemAxon refractivity 205.51 ChemAxon polarizability 83.46 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 13 ChemAxon donor_count 10 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 787346 Specdb::CMs 787347 Specdb::CMs 787348 Specdb::CMs 787349 Specdb::CMs 787350 Specdb::CMs 787351 Specdb::CMs 787352 Specdb::CMs 787353 Specdb::CMs 787354 Specdb::CMs 787355 Specdb::MsMs 71142 Specdb::MsMs 71143 Specdb::MsMs 71144 Specdb::MsMs 129762 Specdb::MsMs 129763 Specdb::MsMs 129764 Specdb::MsMs 2813996 Specdb::MsMs 2813997 Specdb::MsMs 2813998 Specdb::MsMs 2892198 Specdb::MsMs 2892199 Specdb::MsMs 2892200 HMDB38230 #<Reference:0x000055ce3262d0a8> Brassicas Unknown generic 3705