1.0 2010-04-08 22:09:28 UTC 2019-11-26 03:04:33 UTC FDB011105 Semilepidinoside B Alkaloid from the seeds of Lepidium sativum (garden cress). Semilepidinoside B is found in garden cress and brassicas. Semilepidinoside B C17H22N2O7 366.3658 366.142701068 2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)-2-methoxyphenoxy]oxane-3,4,5-triol 2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)-2-methoxyphenoxy]oxane-3,4,5-triol COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CC2=NC=CN2)=C1 InChI=1S/C17H22N2O7/c1-24-11-6-9(7-13-18-4-5-19-13)2-3-10(11)25-17-16(23)15(22)14(21)12(8-20)26-17/h2-6,12,14-17,20-23H,7-8H2,1H3,(H,18,19) ASPNXCICLVYQCJ-UHFFFAOYSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds Acetals Alkyl aryl ethers Anisoles Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Imidazoles Methoxybenzenes Monosaccharides O-glycosyl compounds Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Secondary alcohols Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Azacycle Azole Benzenoid Ether Heteroaromatic compound Hydrocarbon derivative Imidazole Methoxybenzene Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol logp 0.02 ALOGPS logs -1.79 ALOGPS solubility 5.88e+00 g/l ALOGPS melting_point Mp 212-215° dec. logp -0.92 ChemAxon pka_strongest_acidic 12.18 ChemAxon pka_strongest_basic 7.06 ChemAxon iupac 2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)-2-methoxyphenoxy]oxane-3,4,5-triol ChemAxon average_mass 366.3658 ChemAxon mono_mass 366.142701068 ChemAxon smiles COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CC2=NC=CN2)=C1 ChemAxon formula C17H22N2O7 ChemAxon inchi InChI=1S/C17H22N2O7/c1-24-11-6-9(7-13-18-4-5-19-13)2-3-10(11)25-17-16(23)15(22)14(21)12(8-20)26-17/h2-6,12,14-17,20-23H,7-8H2,1H3,(H,18,19) ChemAxon inchikey ASPNXCICLVYQCJ-UHFFFAOYSA-N ChemAxon polar_surface_area 137.29 ChemAxon refractivity 88.76 ChemAxon polarizability 36.1 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11117 Specdb::CMs 43104 Specdb::CMs 153503 Specdb::NmrOneD 117978 Specdb::NmrOneD 117979 Specdb::NmrOneD 117980 Specdb::NmrOneD 117981 Specdb::NmrOneD 117982 Specdb::NmrOneD 117983 Specdb::NmrOneD 117984 Specdb::NmrOneD 117985 Specdb::NmrOneD 117986 Specdb::NmrOneD 117987 Specdb::NmrOneD 117988 Specdb::NmrOneD 117989 Specdb::NmrOneD 117990 Specdb::NmrOneD 117991 Specdb::NmrOneD 117992 Specdb::NmrOneD 117993 Specdb::NmrOneD 117994 Specdb::NmrOneD 117995 Specdb::NmrOneD 117996 Specdb::NmrOneD 117997 Specdb::MsMs 8858 Specdb::MsMs 8859 Specdb::MsMs 8860 Specdb::MsMs 15530 Specdb::MsMs 15531 Specdb::MsMs 15532 Specdb::MsMs 2797220 Specdb::MsMs 2797221 Specdb::MsMs 2797222 Specdb::MsMs 2881793 Specdb::MsMs 2881794 Specdb::MsMs 2881795 HMDB33108 #<Reference:0x000055ce317cb410> Brassicas Unknown generic 3705 Garden cress Type 1 specific Lepidium sativum 33125