1.0 2010-04-08 22:14:04 UTC 2019-11-26 03:16:59 UTC FDB019006 Graecunin D Constituent of the leaves of Trigonella foenum-graecum (fenugreek). Graecunin D is found in herbs and spices and fenugreek. C48H64N11O18 1083.0847 1082.443079299 (4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-(2-azaniumylacetamido)-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-4-{[(1S,2R)-1-[({[(1S,2R)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}butanoic acid (4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-(2-ammonioacetamido)-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-4-{[(1S,2R)-1-[({[(1S,2R)-1-{[(1S)-1-(carboxymethylcarbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}butanoic acid 74350-29-1 C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)C[NH3+])[C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(O)=O InChI=1S/C48H63N11O18/c1-23(60)40(46(75)51-21-36(64)57-41(24(2)61)47(76)55-32(42(71)52-22-39(69)70)17-26-20-50-29-7-4-3-6-28(26)29)58-43(72)30(13-14-37(65)66)54-45(74)34-8-5-15-59(34)48(77)33(18-38(67)68)56-44(73)31(53-35(63)19-49)16-25-9-11-27(62)12-10-25/h3-4,6-7,9-12,20,23-24,30-34,40-41,50,60-62H,5,8,13-19,21-22,49H2,1-2H3,(H,51,75)(H,52,71)(H,53,63)(H,54,74)(H,55,76)(H,56,73)(H,57,64)(H,58,72)(H,65,66)(H,67,68)(H,69,70)/p+1/t23-,24-,30+,31+,32+,33+,34+,40+,41+/m1/s1 YYYJTUAEGPSBSQ-GZCAAYOFSA-O 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 1-hydroxy-2-unsubstituted benzenoids 3-alkylindoles Alpha amino acid amides Amino acids Amphetamines and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Glutamic acid and derivatives Heteroaromatic compounds Hydrocarbon derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids N-acylpyrrolidines Organic cations Organic oxides Organopnictogen compounds Phenylalanine and derivatives Proline and derivatives Pyrrolidinecarboxamides Secondary alcohols Secondary carboxylic acid amides Substituted pyrroles Tertiary carboxylic acid amides Tricarboxylic acids and derivatives Tryptamines and derivatives Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoid 3-alkylindole Alcohol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Fatty acyl Fatty amide Glutamic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acylpyrrolidine N-substituted-alpha-amino acid Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Primary aliphatic amine Primary amine Proline or derivatives Pyrrole Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary alcohol Secondary carboxylic acid amide Substituted pyrrole Tertiary carboxylic acid amide Tricarboxylic acid or derivatives Triptan Tyrosine or derivatives logp -1.06 ALOGPS logs -4.36 ALOGPS solubility 4.94e-02 g/l ALOGPS melting_point Mp 141-142° logp -8.6 ChemAxon pka_strongest_acidic 3.11 ChemAxon pka_strongest_basic 7.83 ChemAxon iupac (4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-(2-azaniumylacetamido)-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-4-{[(1S,2R)-1-[({[(1S,2R)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}butanoic acid ChemAxon average_mass 1083.0847 ChemAxon mono_mass 1082.443079299 ChemAxon smiles C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)C[NH3+])[C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(O)=O ChemAxon formula C48H64N11O18 ChemAxon inchi InChI=1S/C48H63N11O18/c1-23(60)40(46(75)51-21-36(64)57-41(24(2)61)47(76)55-32(42(71)52-22-39(69)70)17-26-20-50-29-7-4-3-6-28(26)29)58-43(72)30(13-14-37(65)66)54-45(74)34-8-5-15-59(34)48(77)33(18-38(67)68)56-44(73)31(53-35(63)19-49)16-25-9-11-27(62)12-10-25/h3-4,6-7,9-12,20,23-24,30-34,40-41,50,60-62H,5,8,13-19,21-22,49H2,1-2H3,(H,51,75)(H,52,71)(H,53,63)(H,54,74)(H,55,76)(H,56,73)(H,57,64)(H,58,72)(H,65,66)(H,67,68)(H,69,70)/p+1/t23-,24-,30+,31+,32+,33+,34+,40+,41+/m1/s1 ChemAxon inchikey YYYJTUAEGPSBSQ-GZCAAYOFSA-O ChemAxon polar_surface_area 469.13 ChemAxon refractivity 272.73 ChemAxon polarizability 105.37 ChemAxon rotatable_bond_count 29 ChemAxon acceptor_count 18 ChemAxon donor_count 16 ChemAxon physiological_charge -2 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 89142 Specdb::MsMs 89143 Specdb::MsMs 89144 Specdb::MsMs 152004 Specdb::MsMs 152005 Specdb::MsMs 152006 Specdb::MsMs 3040153 Specdb::MsMs 3040154 Specdb::MsMs 3040155 Specdb::NmrOneD 32982 Specdb::NmrOneD 32983 Specdb::NmrOneD 32984 Specdb::NmrOneD 32985 Specdb::NmrOneD 32986 Specdb::NmrOneD 32987 Specdb::NmrOneD 32988 Specdb::NmrOneD 32989 Specdb::NmrOneD 32990 Specdb::NmrOneD 32991 Specdb::NmrOneD 32992 Specdb::NmrOneD 32993 Specdb::NmrOneD 32994 Specdb::NmrOneD 32995 Specdb::NmrOneD 32996 Specdb::NmrOneD 32997 Specdb::NmrOneD 32998 Specdb::NmrOneD 32999 Specdb::NmrOneD 33000 Specdb::NmrOneD 33001 HMDB39422 #<Reference:0x000055ce31cd0258> Fenugreek Type 1 specific Trigonella foenum-graecum 78534 Herbs and Spices Unknown generic