1.0 2010-04-08 22:11:48 UTC 2019-11-26 03:11:32 UTC FDB015373 Cyclolinopeptide F Constituent of the seeds of Linum usitatissimum (flax). Cyclolinopeptide F is found in tea, flaxseed, and fats and oils. C55H73N9O10S2 1084.352 1083.492180981 (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-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-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 351417-15-7 [H][C@@]12CCCN1C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC2=O)C(C)C InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)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(48(65)59-42)23-26-75(5)73/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?,76?/m0/s1 OPPHXUQOVAMNAS-AEEQZTKLSA-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 Heteroaromatic compounds Hydrocarbon derivatives Lactams Macrolactams Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolidines Secondary carboxylic acid amides Substituted pyrroles 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 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 Sulfinyl compound Sulfoxide Tertiary carboxylic acid amide logp 2.29 ALOGPS logs -4.21 ALOGPS solubility 6.76e-02 g/l ALOGPS logp -0.26 ChemAxon pka_strongest_acidic 11.39 ChemAxon iupac (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-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 1084.352 ChemAxon mono_mass 1083.492180981 ChemAxon smiles [H][C@@]12CCCN1C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC2=O)C(C)C ChemAxon formula C55H73N9O10S2 ChemAxon inchi InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)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(48(65)59-42)23-26-75(5)73/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?,76?/m0/s1 ChemAxon inchikey OPPHXUQOVAMNAS-AEEQZTKLSA-N ChemAxon polar_surface_area 273.94 ChemAxon refractivity 291.37 ChemAxon polarizability 114.46 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 10 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 154671 Specdb::MsMs 154672 Specdb::MsMs 154673 Specdb::MsMs 308704 Specdb::MsMs 308705 Specdb::MsMs 308706 Specdb::MsMs 2737115 Specdb::MsMs 2737116 Specdb::MsMs 2737117 Specdb::MsMs 2968218 Specdb::MsMs 2968219 Specdb::MsMs 2968220 Specdb::NmrOneD 136270 Specdb::NmrOneD 136271 Specdb::NmrOneD 136272 Specdb::NmrOneD 136273 Specdb::NmrOneD 136274 Specdb::NmrOneD 136275 Specdb::NmrOneD 136276 Specdb::NmrOneD 136277 Specdb::NmrOneD 136278 Specdb::NmrOneD 136279 Specdb::NmrOneD 136280 Specdb::NmrOneD 136281 Specdb::NmrOneD 136282 Specdb::NmrOneD 136283 Specdb::NmrOneD 136284 Specdb::NmrOneD 136285 Specdb::NmrOneD 136286 Specdb::NmrOneD 136287 Specdb::NmrOneD 136288 Specdb::NmrOneD 136289 HMDB36479 #<Reference:0x000055ce2e9e58e8> 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