1.0 2010-04-08 22:10:32 UTC 2019-11-26 03:08:00 UTC FDB013117 Hebevinoside XI Toxic constituent of the toxic mushroom Hebeloma vinosophyllum. Hebevinoside XI is found in mushrooms. 7-3-O-beta-D-Xylopyranoside-16-O-(4,6-di-O-acetyl)-beta-D-glucopyranoside Hebevinoside XI C46H74O14 851.0714 850.507857076 [3-(acetyloxy)-4,5-dihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate [3-(acetyloxy)-4,5-dihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate 101365-13-3 COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-31(58-42-38(53)36(51)39(57-26(5)48)32(59-42)22-55-25(4)47)20-46(10)40-30(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-37(52)35(50)29(49)21-56-41/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-11H3 BDIZCZITXGMZCF-UHFFFAOYSA-N belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Cucurbitacin glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds Acetals Carbonyl compounds Carboxylic acid esters Cucurbitacins Delta-5-steroids Dialkyl ethers Dicarboxylic acids and derivatives Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cucurbitacin glycoside skeleton Cucurbitacin skeleton Delta-5-steroid Dialkyl ether Dicarboxylic acid or derivatives Ether Glycosyl compound Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Secondary alcohol Triterpenoid logp 4.36 ALOGPS logs -4.90 ALOGPS solubility 1.07e-02 g/l ALOGPS logp 3.9 ChemAxon pka_strongest_acidic 11.96 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac [3-(acetyloxy)-4,5-dihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate ChemAxon average_mass 851.0714 ChemAxon mono_mass 850.507857076 ChemAxon smiles COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O ChemAxon formula C46H74O14 ChemAxon inchi InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-31(58-42-38(53)36(51)39(57-26(5)48)32(59-42)22-55-25(4)47)20-46(10)40-30(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-37(52)35(50)29(49)21-56-41/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-11H3 ChemAxon inchikey BDIZCZITXGMZCF-UHFFFAOYSA-N ChemAxon polar_surface_area 199.9 ChemAxon refractivity 219.76 ChemAxon polarizability 94.41 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 12 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 98781 Specdb::MsMs 98782 Specdb::MsMs 98783 Specdb::MsMs 163788 Specdb::MsMs 163789 Specdb::MsMs 163790 Specdb::MsMs 2303715 Specdb::MsMs 2303716 Specdb::MsMs 2303717 Specdb::MsMs 3065939 Specdb::MsMs 3065940 Specdb::MsMs 3065941 HMDB34601 #<Reference:0x000055ce334ae5c8> Common mushroom Type 1 specific Agaricus bisporus 5341 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322