1.0 2010-04-08 22:13:07 UTC 2019-11-26 03:14:55 UTC FDB017474 Bn-NCC-1 Isolated from rape cotyledons. Bn-NCC-1 is found in brassicas. Bn-NCC-1 C37H40N4O11 716.7337 716.269358142 2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-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]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid 2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid 152571-56-7 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(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C InChI=1S/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51) GVQYIMKPSDOTAH-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 acid esters Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolines Secondary carboxylic acid amides Substituted pyrroles Tetracarboxylic acids and derivatives Vinylogous amides 1,3-dicarbonyl compound Aldehyde Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Aryl-aldehyde Azacycle Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Heteroaromatic compound Hydrocarbon derivative Ketone Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Pyrroline Secondary carboxylic acid amide Substituted pyrrole Tetracarboxylic acid or derivatives Tetrapyrrole skeleton Vinylogous amide logp 2.52 ALOGPS logs -4.54 ALOGPS solubility 2.05e-02 g/l ALOGPS logp 2.68 ChemAxon pka_strongest_acidic 3.51 ChemAxon pka_strongest_basic 1.69 ChemAxon iupac 2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-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]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid ChemAxon average_mass 716.7337 ChemAxon mono_mass 716.269358142 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(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C ChemAxon formula C37H40N4O11 ChemAxon inchi InChI=1S/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51) ChemAxon inchikey GVQYIMKPSDOTAH-UHFFFAOYSA-N ChemAxon polar_surface_area 248.81 ChemAxon refractivity 188.59 ChemAxon polarizability 75.04 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 93051 Specdb::MsMs 93052 Specdb::MsMs 93053 Specdb::MsMs 156771 Specdb::MsMs 156772 Specdb::MsMs 156773 Specdb::MsMs 2666374 Specdb::MsMs 2666375 Specdb::MsMs 2666376 Specdb::MsMs 3012917 Specdb::MsMs 3012918 Specdb::MsMs 3012919 Specdb::CMs 67860 Specdb::CMs 758887 Specdb::CMs 758888 Specdb::CMs 758889 Specdb::CMs 758890 Specdb::CMs 758891 Specdb::CMs 758892 Specdb::CMs 758893 Specdb::CMs 758894 Specdb::CMs 758895 Specdb::CMs 758896 Specdb::CMs 758897 Specdb::CMs 758898 Specdb::CMs 758899 Specdb::CMs 758900 Specdb::CMs 758901 Specdb::CMs 758902 Specdb::CMs 758903 Specdb::CMs 758904 Specdb::CMs 758905 Specdb::CMs 758906 Specdb::CMs 758907 Specdb::CMs 758908 Specdb::CMs 758909 Specdb::CMs 758910 HMDB38229 #<Reference:0x000055ce31d0ef08> Brassicas Unknown generic 3705