1.0 2010-04-08 22:14:04 UTC 2019-11-26 03:16:59 UTC FDB019002 Fenugreekine Isolated from the seeds of Trigonella foenum-graecum (fenugreek). Fenugreekine is found in herbs and spices and fenugreek. PAD C21H27N7O14P2 663.4251 663.109121631 [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid 55069-02-8 NC(=O)C1=NC(=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1 LFERELMXERXKKQ-KMXXXSRASA-N belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Purine nucleotide sugars Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine nucleotide sugars Aromatic heteropolycyclic compounds 2-heteroaryl carboxamides 6-aminopurines Amino acids and derivatives Aminopyrimidines and derivatives Azacyclic compounds C-glycosyl compounds Dialkyl ethers Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Primary carboxylic acid amides Purine ribonucleoside diphosphates Purine ribonucleoside monophosphates Pyridinecarboxylic acids and derivatives Secondary alcohols Tetrahydrofurans 2-heteroaryl carboxamide 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole C-glycosyl compound Carboxamide group Carboxylic acid derivative Dialkyl ether Ether Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Primary carboxylic acid amide Purine Purine nucleotide sugar Purine ribonucleoside diphosphate Purine ribonucleoside monophosphate Pyridine Pyridine carboxylic acid or derivatives Pyrimidine Secondary alcohol Tetrahydrofuran logp -1.57 ALOGPS logs -2.32 ALOGPS solubility 3.15e+00 g/l ALOGPS melting_point Mp 202-208° logp -6.3 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic 5 ChemAxon iupac [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid ChemAxon average_mass 663.4251 ChemAxon mono_mass 663.109121631 ChemAxon smiles NC(=O)C1=NC(=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O ChemAxon formula C21H27N7O14P2 ChemAxon inchi InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1 ChemAxon inchikey LFERELMXERXKKQ-KMXXXSRASA-N ChemAxon polar_surface_area 327.27 ChemAxon refractivity 140.48 ChemAxon polarizability 57.65 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 16 ChemAxon donor_count 8 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21358 Specdb::CMs 675596 Specdb::CMs 675597 Specdb::CMs 675598 Specdb::CMs 675599 Specdb::CMs 675600 Specdb::CMs 675601 Specdb::CMs 675602 Specdb::CMs 675603 Specdb::CMs 675604 Specdb::CMs 675605 Specdb::CMs 675606 Specdb::CMs 675607 Specdb::CMs 675608 Specdb::CMs 675609 Specdb::CMs 675610 Specdb::CMs 675611 Specdb::CMs 675612 Specdb::CMs 675613 Specdb::CMs 675614 Specdb::CMs 675615 Specdb::CMs 675616 Specdb::CMs 675617 Specdb::CMs 675618 Specdb::CMs 675619 Specdb::NmrOneD 32962 Specdb::NmrOneD 32963 Specdb::NmrOneD 32964 Specdb::NmrOneD 32965 Specdb::NmrOneD 32966 Specdb::NmrOneD 32967 Specdb::NmrOneD 32968 Specdb::NmrOneD 32969 Specdb::NmrOneD 32970 Specdb::NmrOneD 32971 Specdb::NmrOneD 32972 Specdb::NmrOneD 32973 Specdb::NmrOneD 32974 Specdb::NmrOneD 32975 Specdb::NmrOneD 32976 Specdb::NmrOneD 32977 Specdb::NmrOneD 32978 Specdb::NmrOneD 32979 Specdb::NmrOneD 32980 Specdb::NmrOneD 32981 Specdb::MsMs 110256 Specdb::MsMs 110257 Specdb::MsMs 110258 Specdb::MsMs 177882 Specdb::MsMs 177883 Specdb::MsMs 177884 Specdb::MsMs 2330883 Specdb::MsMs 2330884 Specdb::MsMs 2330885 Specdb::MsMs 2631248 Specdb::MsMs 2631249 Specdb::MsMs 2631250 HMDB39421 PAD #<Reference:0x000055ce33579b38> Fenugreek Type 1 specific Trigonella foenum-graecum 78534 18.25 18.25 18.25 mg/100 g Herbs and Spices Unknown generic Anti-hypotensive 357 Any substance introduced into a living organism with therapeutic or diagnostic purpose. Anti-inflammatory 370 A substance that reduces or suppresses inflammation. Anti-vaccinia 685 A substance that destroys or inhibits replication of viruses. Anti-viral 689 A substance that destroys or inhibits replication of viruses. Cardiotonic 771 A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres. Diuretic 883 An agent that promotes the excretion of urine through its effects on kidney function. Hypoglycemic 1017 A drug which lowers the blood glucose level. Hypotensive 1021 Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. Viristat 1428