1.0 2016-09-30 23:18:38 UTC 2020-04-22 15:16:21 UTC BMDB0005796 BMDB05796 Picrocrocin C16H26O7 330.377 330.167853177 (4R)-2,6,6-trimethyl-4-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carbaldehyde picrocrocin [H][C@]1(CC(C)=C(C=O)C(C)(C)C1)O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@]1([H])O InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12+,13+,14+,15-/m1/s1 WMHJCSAICLADIN-NYCACENBSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds Acetals Aldehydes Hexoses Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aldehyde Aliphatic heteromonocyclic compound Carbonyl group Hexose monosaccharide Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Aliphatic heteromonocyclic compounds Solid logp -0.57 ALOGPS logs -1.61 ALOGPS logp -0.75 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac (4R)-2,6,6-trimethyl-4-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carbaldehyde ChemAxon average_mass 330.377 ChemAxon mono_mass 330.167853177 ChemAxon smiles [H][C@]1(CC(C)=C(C=O)C(C)(C)C1)O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@]1([H])O ChemAxon formula C16H26O7 ChemAxon inchi InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12+,13+,14+,15-/m1/s1 ChemAxon inchikey WMHJCSAICLADIN-NYCACENBSA-N ChemAxon polar_surface_area 116.45 ChemAxon refractivity 81.18 ChemAxon polarizability 33.96 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1300462 Specdb::MsMs 1300463 Specdb::MsMs 1300464 Specdb::MsMs 1415047 Specdb::MsMs 1415048 Specdb::MsMs 1415049 Picrocrocin