1.0 2010-04-08 22:11:51 UTC 2019-11-26 03:11:36 UTC FDB015455 Cyclolinopeptide I Constituent of the seeds of Linum usitatissimum (flax). Cyclolinopeptide I is found in tea, flaxseed, and fats and oils. Cyclolinopeptide I C55H73N9O9S2 1068.353 1067.497266359 (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-12-isopropyl-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 351417-18-0 CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(C)C InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(23-26-74-5)48(65)59-42/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?/m0/s1 GJIDPIIOUZERFG-ONEWMBNISA-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 3-alkylindoles Alpha amino acids and derivatives Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Cyclic peptides Dialkylthioethers Heteroaromatic compounds Hydrocarbon derivatives Lactams Macrolactams Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolidines Secondary carboxylic acid amides Substituted pyrroles Sulfenyl compounds Sulfinyl compounds Sulfoxides Tertiary carboxylic acid amides 3-alkylindole Alpha-amino acid or derivatives Alpha-oligopeptide Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Cyclic alpha peptide Dialkylthioether Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Lactam Macrolactam Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Pyrrole Pyrrolidine Secondary carboxylic acid amide Substituted pyrrole Sulfenyl compound Sulfinyl compound Sulfoxide Tertiary carboxylic acid amide Thioether logp 2.66 ALOGPS logs -4.59 ALOGPS solubility 2.76e-02 g/l ALOGPS logp 2.12 ChemAxon pka_strongest_acidic 11.48 ChemAxon iupac (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone ChemAxon average_mass 1068.353 ChemAxon mono_mass 1067.497266359 ChemAxon smiles CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(C)C ChemAxon formula C55H73N9O9S2 ChemAxon inchi InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(23-26-74-5)48(65)59-42/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?/m0/s1 ChemAxon inchikey GJIDPIIOUZERFG-ONEWMBNISA-N ChemAxon polar_surface_area 256.87 ChemAxon refractivity 289.62 ChemAxon polarizability 113.26 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 9 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 161163 Specdb::MsMs 161164 Specdb::MsMs 161165 Specdb::MsMs 309739 Specdb::MsMs 309740 Specdb::MsMs 309741 Specdb::MsMs 2838324 Specdb::MsMs 2838325 Specdb::MsMs 2838326 Specdb::MsMs 2867631 Specdb::MsMs 2867632 Specdb::MsMs 2867633 HMDB36552 #<Reference:0x000055ce304aa5c0> Black tea Type 1 Fats and oils Unknown generic Flaxseed Type 1 specific Linum usitatissimum 4006 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442