1.0 2010-04-08 22:14:49 UTC 2019-11-26 03:18:31 UTC FDB020133 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester Constituent of Physalis peruviana (Cape gooseberry). 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester is found in fruits. 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucopyranoside 26-O-[b-D-glucopyranosyl-(1->4)-b-D-glucopyranosyl-(1->2)-6-acetyl-b-D-glucopyranosyl] ester 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester 2-Hydroxy-2-(4-tolyl)propanoic acid 2-Hydroxy-2-(P-tolyl)propanoic acid 2-Hydroxy-2-P-tolyl-propionic acid alpha-Hydroxy-alpha,4-dimethyl-(R)-benzeneacetic acid alpha-Hydroxy-alpha,4-dimethyl-benzeneacetic acid C54H86O26 1151.245 1150.540732924 6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate 6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate 155520-07-3 CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C54H86O26/c1-20(13-30(59)22(3)27-9-10-28-26-8-7-24-14-25(73-49-43(68)39(64)36(61)31(16-55)74-49)15-35(60)54(24,6)29(26)11-12-53(27,28)5)21(2)48(71)80-52-47(41(66)38(63)34(77-52)19-72-23(4)58)79-51-45(70)42(67)46(33(18-57)76-51)78-50-44(69)40(65)37(62)32(17-56)75-50/h7,22,25-47,49-52,55-57,59-70H,8-19H2,1-6H3/b21-20- TWYKVNVZQJGURA-MRCUWXFGSA-N belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Steroidal glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 1-hydroxysteroids Acetals Carbonyl compounds Cyclic alcohols and derivatives Delta-5-steroids Dicarboxylic acids and derivatives Dihydroxy bile acids, alcohols and derivatives Diterpene glycosides Diterpenoids Enoate esters Ergostane steroids Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 1-hydroxysteroid 22-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Bile acid, alcohol, or derivatives Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Delta-5-steroid Dicarboxylic acid or derivatives Dihydroxy bile acid, alcohol, or derivatives Diterpene glycoside Diterpenoid Enoate ester Ergostane-skeleton Glycosyl compound Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal glycoside Terpene glycoside logp -1.37 ALOGPS logs -2.87 ALOGPS solubility 1.55e+00 g/l ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate ChemAxon average_mass 1151.245 ChemAxon mono_mass 1150.540732924 ChemAxon smiles CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C54H86O26 ChemAxon inchi InChI=1S/C54H86O26/c1-20(13-30(59)22(3)27-9-10-28-26-8-7-24-14-25(73-49-43(68)39(64)36(61)31(16-55)74-49)15-35(60)54(24,6)29(26)11-12-53(27,28)5)21(2)48(71)80-52-47(41(66)38(63)34(77-52)19-72-23(4)58)79-51-45(70)42(67)46(33(18-57)76-51)78-50-44(69)40(65)37(62)32(17-56)75-50/h7,22,25-47,49-52,55-57,59-70H,8-19H2,1-6H3/b21-20- ChemAxon inchikey TWYKVNVZQJGURA-MRCUWXFGSA-N ChemAxon polar_surface_area 420.66 ChemAxon refractivity 269.35 ChemAxon polarizability 119.47 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 24 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 298150 Specdb::MsMs 298151 Specdb::MsMs 298152 Specdb::MsMs 339868 Specdb::MsMs 339869 Specdb::MsMs 339870 Specdb::MsMs 2662195 Specdb::MsMs 2662196 Specdb::MsMs 2662197 Specdb::MsMs 3020547 Specdb::MsMs 3020548 Specdb::MsMs 3020549 Specdb::NmrOneD 40162 Specdb::NmrOneD 40163 Specdb::NmrOneD 40164 Specdb::NmrOneD 40165 Specdb::NmrOneD 40166 Specdb::NmrOneD 40167 Specdb::NmrOneD 40168 Specdb::NmrOneD 40169 Specdb::NmrOneD 40170 Specdb::NmrOneD 40171 Specdb::NmrOneD 40172 Specdb::NmrOneD 40173 Specdb::NmrOneD 40174 Specdb::NmrOneD 40175 Specdb::NmrOneD 40176 Specdb::NmrOneD 40177 Specdb::NmrOneD 40178 Specdb::NmrOneD 40179 Specdb::NmrOneD 40180 Specdb::NmrOneD 40181 HMDB40401 #<Reference:0x000055ce32b70c68> Fruits Unknown generic