1.0 2010-04-08 22:05:20 UTC 2020-02-24 19:10:29 UTC FDB002329 Hordatine B glucoside Present in barley (Hordeum vulgare) as an inseparable mixture with Hordatine A glucoside, known as *Hordatine M* (Gramineae). Hordatine B glucoside is found in barley and cereals and cereal products. Hordatine B glucoside C35H50N8O10 742.8191 742.36498986 N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-methoxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-3-carboxamide N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-methoxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-3-carboxamide COC1=C2OC(C(C(=O)NCCCCNC(N)=N)C2=CC(\C=C/C(=O)NCCCCNC(N)=N)=C1)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C35H50N8O10/c1-50-23-17-19(6-11-25(45)40-12-2-4-14-42-34(36)37)16-22-26(32(49)41-13-3-5-15-43-35(38)39)30(53-31(22)23)20-7-9-21(10-8-20)51-33-29(48)28(47)27(46)24(18-44)52-33/h6-11,16-17,24,26-30,33,44,46-48H,2-5,12-15,18H2,1H3,(H,40,45)(H,41,49)(H4,36,37,42)(H4,38,39,43)/b11-6- SKTFAQNZNWTXFP-WDZFZDKYSA-N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-arylbenzofuran flavonoids Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids Aromatic heteropolycyclic compounds Acetals Alkyl aryl ethers Anisoles Benzofurans Carbonyl compounds Carboximidamides Coumarans Guanidines Hexoses Hydrocarbon derivatives Imines Lignan glycosides O-glycosyl compounds Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Secondary carboxylic acid amides Styrenes 2-arylbenzofuran flavonoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzofuran Carbonyl group Carboxamide group Carboximidamide Carboxylic acid derivative Coumaran Ether Glycosyl compound Guanidine Hexose monosaccharide Hydrocarbon derivative Imine Lignan glycoside Monocyclic benzene moiety Monosaccharide Neolignan skeleton O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Secondary carboxylic acid amide Styrene logp 0.00 ALOGPS logs -4.03 ALOGPS solubility 6.90e-02 g/l ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 12.64 ChemAxon pka_strongest_basic 12.16 ChemAxon iupac N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-methoxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-3-carboxamide ChemAxon average_mass 742.8191 ChemAxon mono_mass 742.36498986 ChemAxon smiles COC1=C2OC(C(C(=O)NCCCCNC(N)=N)C2=CC(\C=C/C(=O)NCCCCNC(N)=N)=C1)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 ChemAxon formula C35H50N8O10 ChemAxon inchi InChI=1S/C35H50N8O10/c1-50-23-17-19(6-11-25(45)40-12-2-4-14-42-34(36)37)16-22-26(32(49)41-13-3-5-15-43-35(38)39)30(53-31(22)23)20-7-9-21(10-8-20)51-33-29(48)28(47)27(46)24(18-44)52-33/h6-11,16-17,24,26-30,33,44,46-48H,2-5,12-15,18H2,1H3,(H,40,45)(H,41,49)(H4,36,37,42)(H4,38,39,43)/b11-6- ChemAxon inchikey SKTFAQNZNWTXFP-WDZFZDKYSA-N ChemAxon polar_surface_area 299.84 ChemAxon refractivity 213.58 ChemAxon polarizability 78.56 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 16 ChemAxon donor_count 12 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 48708 Specdb::MsMs 48709 Specdb::MsMs 48710 Specdb::MsMs 144288 Specdb::MsMs 144289 Specdb::MsMs 144290 Specdb::MsMs 2309436 Specdb::MsMs 2309437 Specdb::MsMs 2309438 Specdb::MsMs 2656696 Specdb::MsMs 2656697 Specdb::MsMs 2656698 Specdb::CMs 772508 Specdb::CMs 772509 Specdb::CMs 772510 Specdb::CMs 772511 Specdb::CMs 772512 Specdb::CMs 772513 Specdb::CMs 772514 Specdb::CMs 772515 Specdb::CMs 772516 Specdb::CMs 772517 Specdb::CMs 772518 Specdb::CMs 772519 Specdb::CMs 772520 Specdb::CMs 772521 Specdb::CMs 772522 Specdb::CMs 772523 Specdb::CMs 772524 Specdb::CMs 772525 Specdb::CMs 772526 Specdb::CMs 772527 Specdb::CMs 772528 Specdb::CMs 772529 Specdb::CMs 772530 Specdb::CMs 772531 Specdb::CMs 772532 Specdb::NmrOneD 161749 Specdb::NmrOneD 161750 Specdb::NmrOneD 161751 Specdb::NmrOneD 161752 Specdb::NmrOneD 161753 Specdb::NmrOneD 161754 Specdb::NmrOneD 161755 Specdb::NmrOneD 161756 Specdb::NmrOneD 161757 Specdb::NmrOneD 161758 Specdb::NmrOneD 161759 Specdb::NmrOneD 161760 Specdb::NmrOneD 161761 Specdb::NmrOneD 161762 Specdb::NmrOneD 161763 Specdb::NmrOneD 161764 Specdb::NmrOneD 161765 Specdb::NmrOneD 161766 Specdb::NmrOneD 161767 Specdb::NmrOneD 161768 HMDB30460 #<Reference:0x000055ce3087ad30> Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic