1.0 2010-04-08 22:15:14 UTC 2019-11-26 03:19:23 UTC FDB020756 Brassica napus non-fluorescent chlorophyll catabolite 3 Isolated from rape cotyledons. Brassica napus non-fluorescent chlorophyll catabolite 3 is found in brassicas. Brassica napus Non-fluorescent chlorophyll catabolite 3 C34H38N4O8 630.6875 630.268964212 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-3-(2-hydroxyethyl)-4-methyl-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-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid 173740-48-2 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(CCO)C(C)=C(N1)C=O)=C2C InChI=1S/C34H38N4O8/c1-6-18-14(2)22(38-33(18)44)11-21-16(4)20(7-8-26(41)42)30(36-21)28-29(34(45)46)32(43)27-17(5)23(37-31(27)28)12-24-19(9-10-39)15(3)25(13-40)35-24/h6,13,22,28-29,35-37,39H,1,7-12H2,2-5H3,(H,38,44)(H,41,42)(H,45,46) YPLJVRLRZHFNIJ-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 Aryl alkyl ketones Aryl-aldehydes Azacyclic compounds Carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Primary alcohols Pyrrolines Secondary carboxylic acid amides Substituted pyrroles Vinylogous amides 1,3-dicarbonyl compound 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 Heteroaromatic compound Hydrocarbon derivative Ketone Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Pyrrole Pyrroline Secondary carboxylic acid amide Substituted pyrrole Tetrapyrrole skeleton Vinylogous amide logp 2.34 ALOGPS logs -4.25 ALOGPS solubility 3.58e-02 g/l ALOGPS logp 2.35 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-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid ChemAxon average_mass 630.6875 ChemAxon mono_mass 630.268964212 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(CCO)C(C)=C(N1)C=O)=C2C ChemAxon formula C34H38N4O8 ChemAxon inchi InChI=1S/C34H38N4O8/c1-6-18-14(2)22(38-33(18)44)11-21-16(4)20(7-8-26(41)42)30(36-21)28-29(34(45)46)32(43)27-17(5)23(37-31(27)28)12-24-19(9-10-39)15(3)25(13-40)35-24/h6,13,22,28-29,35-37,39H,1,7-12H2,2-5H3,(H,38,44)(H,41,42)(H,45,46) ChemAxon inchikey YPLJVRLRZHFNIJ-UHFFFAOYSA-N ChemAxon polar_surface_area 205.44 ChemAxon refractivity 173.09 ChemAxon polarizability 68.03 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 8 ChemAxon donor_count 7 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13468 Specdb::CMs 583961 Specdb::CMs 583962 Specdb::CMs 583963 Specdb::CMs 583964 Specdb::CMs 583965 Specdb::CMs 583966 Specdb::CMs 583967 Specdb::CMs 583968 Specdb::CMs 583969 Specdb::CMs 583970 Specdb::CMs 583971 Specdb::CMs 583972 Specdb::CMs 583973 Specdb::CMs 583974 Specdb::CMs 583975 Specdb::CMs 583976 Specdb::CMs 583977 Specdb::CMs 583978 Specdb::CMs 583979 Specdb::CMs 583980 Specdb::CMs 583981 Specdb::CMs 583982 Specdb::CMs 583983 Specdb::CMs 583984 Specdb::MsMs 295687 Specdb::MsMs 295688 Specdb::MsMs 295689 Specdb::MsMs 336754 Specdb::MsMs 336755 Specdb::MsMs 336756 Specdb::MsMs 2698602 Specdb::MsMs 2698603 Specdb::MsMs 2698604 Specdb::MsMs 2983310 Specdb::MsMs 2983311 Specdb::MsMs 2983312 HMDB40917 #<Reference:0x000055ce333e4fe8> Brassicas Unknown generic 3705