1.0 2010-04-08 22:14:39 UTC 2019-11-26 03:17:58 UTC FDB019881 So-NCC-2 Isolated from spinach. So-NCC-2 is found in brassicas. So-NCC-2 C35H42N4O10 678.7288 678.290093584 3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic acid 3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic acid 135972-64-4 COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O InChI=1S/C35H42N4O10/c1-14-18(8-9-40)23(36-24(14)12-41)11-21-17(4)28-32(38-21)29(30(33(28)46)35(48)49-5)31-19(6-7-26(44)45)15(2)20(37-31)10-22-16(3)27(25(43)13-42)34(47)39-22/h12,22,25,29-30,36-38,40,42-43H,6-11,13H2,1-5H3,(H,39,47)(H,44,45) INOJDBSSBUQCKE-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 Methyl esters Organic oxides Organonitrogen compounds Organopnictogen compounds Primary alcohols Pyrrolines Secondary alcohols 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 Carboxylic acid ester Dicarboxylic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Ketone Lactam Methyl ester Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Pyrrole Pyrroline Secondary alcohol Secondary carboxylic acid amide Substituted pyrrole Tetrapyrrole skeleton Vinylogous amide logp 1.83 ALOGPS logs -4.10 ALOGPS solubility 5.41e-02 g/l ALOGPS logp 0.44 ChemAxon pka_strongest_acidic 3.94 ChemAxon pka_strongest_basic 1.4 ChemAxon iupac 3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic acid ChemAxon average_mass 678.7288 ChemAxon mono_mass 678.290093584 ChemAxon smiles COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O ChemAxon formula C35H42N4O10 ChemAxon inchi InChI=1S/C35H42N4O10/c1-14-18(8-9-40)23(36-24(14)12-41)11-21-17(4)28-32(38-21)29(30(33(28)46)35(48)49-5)31-19(6-7-26(44)45)15(2)20(37-31)10-22-16(3)27(25(43)13-42)34(47)39-22/h12,22,25,29-30,36-38,40,42-43H,6-11,13H2,1-5H3,(H,39,47)(H,44,45) ChemAxon inchikey INOJDBSSBUQCKE-UHFFFAOYSA-N ChemAxon polar_surface_area 234.9 ChemAxon refractivity 180.96 ChemAxon polarizability 72.06 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 9 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 720735 Specdb::CMs 720736 Specdb::CMs 720737 Specdb::CMs 720738 Specdb::CMs 720739 Specdb::CMs 720740 Specdb::CMs 720741 Specdb::CMs 720742 Specdb::CMs 720743 Specdb::CMs 720744 Specdb::CMs 720745 Specdb::CMs 720746 Specdb::CMs 720747 Specdb::CMs 720748 Specdb::CMs 720749 Specdb::CMs 720750 Specdb::CMs 720751 Specdb::CMs 720752 Specdb::CMs 720753 Specdb::CMs 720754 Specdb::CMs 720755 Specdb::CMs 720756 Specdb::CMs 720757 Specdb::CMs 720758 Specdb::CMs 720759 Specdb::MsMs 70566 Specdb::MsMs 70567 Specdb::MsMs 70568 Specdb::MsMs 129090 Specdb::MsMs 129091 Specdb::MsMs 129092 Specdb::MsMs 2675221 Specdb::MsMs 2675222 Specdb::MsMs 2675223 Specdb::MsMs 3033572 Specdb::MsMs 3033573 Specdb::MsMs 3033574 HMDB39005 #<Reference:0x000055ce327e7c40> Brassicas Unknown generic 3705