1.0 2010-04-08 22:13:56 UTC 2018-05-29 01:38:43 UTC FDB018792 Crosatoside B Isolated from the pollen of Crocus sativus (saffron) Crosatoside B C20H30O11 446.4456 446.178811802 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 139742-28-2 CC1OC(OC2C(O)C(O)C(CO)OC2OCCC2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C20H30O11/c1-9-13(23)15(25)17(27)19(29-9)31-18-16(26)14(24)12(8-21)30-20(18)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3 BMZAMCOQJLZXCY-UHFFFAOYSA-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. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Benzene and substituted derivatives Disaccharides Hydrocarbon derivatives Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tyrosols and derivatives 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Disaccharide Hydrocarbon derivative Monocyclic benzene moiety O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol Tyrosol derivative logp -1.33 ALOGPS logs -1.53 ALOGPS solubility 1.33e+01 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 10.2 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol ChemAxon average_mass 446.4456 ChemAxon mono_mass 446.178811802 ChemAxon smiles CC1OC(OC2C(O)C(O)C(CO)OC2OCCC2=CC=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C20H30O11 ChemAxon inchi InChI=1S/C20H30O11/c1-9-13(23)15(25)17(27)19(29-9)31-18-16(26)14(24)12(8-21)30-20(18)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3 ChemAxon inchikey BMZAMCOQJLZXCY-UHFFFAOYSA-N ChemAxon polar_surface_area 178.53 ChemAxon refractivity 102.89 ChemAxon polarizability 43.72 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20484 Specdb::CMs 46336 Specdb::CMs 156087 Specdb::CMs 160996 Specdb::CMs 280078 Specdb::NmrOneD 31862 Specdb::NmrOneD 31863 Specdb::NmrOneD 31864 Specdb::NmrOneD 31865 Specdb::NmrOneD 31866 Specdb::NmrOneD 31867 Specdb::NmrOneD 31868 Specdb::NmrOneD 31869 Specdb::NmrOneD 31870 Specdb::NmrOneD 31871 Specdb::NmrOneD 31872 Specdb::NmrOneD 31873 Specdb::NmrOneD 31874 Specdb::NmrOneD 31875 Specdb::NmrOneD 31876 Specdb::NmrOneD 31877 Specdb::NmrOneD 31878 Specdb::NmrOneD 31879 Specdb::NmrOneD 31880 Specdb::NmrOneD 31881 Specdb::MsMs 101367 Specdb::MsMs 101368 Specdb::MsMs 101369 Specdb::MsMs 166980 Specdb::MsMs 166981 Specdb::MsMs 166982 Specdb::MsMs 3057497 Specdb::MsMs 3057498 Specdb::MsMs 3057499 Specdb::MsMs 3113606 Specdb::MsMs 3113607 Specdb::MsMs 3113608 HMDB39253 #<Reference:0x000055ce31607700>