1.0 2010-04-08 22:11:17 UTC 2019-11-26 03:10:04 UTC FDB014455 Hebevinoside II Toxic constituent of the toxic mushroom Hebeloma vinosophyllum. Hebevinoside II is found in mushrooms. Hebevinoside II C45H72O14 837.0448 836.492207012 {6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate {6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate 89456-98-4 CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-29(57-41-38(53)36(51)34(49)31(58-41)20-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-37(52)35(50)30(21-55-40)56-25(5)47/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3 RKJPAJOYCCHXQX-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 7-hydroxysteroids Acetals Carbonyl compounds Carboxylic acid esters Cucurbitacins Delta-5-steroids Dicarboxylic acids and derivatives Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Triterpenoids 7-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cucurbitacin glycoside skeleton Cucurbitacin skeleton Delta-5-steroid Dicarboxylic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxysteroid Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Secondary alcohol Triterpenoid logp 3.73 ALOGPS logs -4.47 ALOGPS solubility 2.85e-02 g/l ALOGPS logp 3.26 ChemAxon pka_strongest_acidic 11.94 ChemAxon pka_strongest_basic -0.61 ChemAxon iupac {6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate ChemAxon average_mass 837.0448 ChemAxon mono_mass 836.492207012 ChemAxon smiles CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O ChemAxon formula C45H72O14 ChemAxon inchi InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-29(57-41-38(53)36(51)34(49)31(58-41)20-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-37(52)35(50)30(21-55-40)56-25(5)47/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3 ChemAxon inchikey RKJPAJOYCCHXQX-UHFFFAOYSA-N ChemAxon polar_surface_area 210.9 ChemAxon refractivity 215.01 ChemAxon polarizability 92.38 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 73716 Specdb::MsMs 73717 Specdb::MsMs 73718 Specdb::MsMs 132945 Specdb::MsMs 132946 Specdb::MsMs 132947 Specdb::MsMs 2783473 Specdb::MsMs 2783474 Specdb::MsMs 2783475 Specdb::MsMs 2921959 Specdb::MsMs 2921960 Specdb::MsMs 2921961 HMDB35727 #<Reference:0x000055ce31679df0> Common mushroom Type 1 specific Agaricus bisporus 5341 Mushrooms Unknown generic Oyster mushroom Type 1 specific Pleurotus ostreatus 5322