1.0 2010-04-08 22:11:11 UTC 2025-11-19 00:44:56 UTC FDB014282 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside From Fusarium sulphureum (3a,4b)-15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside (3a,4b)-15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucoside 15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside C23H34O11 486.5095 486.21011193 10'-hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate 10'-hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate 99124-45-5 CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O)C3O)C2(C)C11CO1 InChI=1S/C23H34O11/c1-10-4-5-22(8-30-11(2)25)13(6-10)33-19-17(29)18(21(22,3)23(19)9-31-23)34-20-16(28)15(27)14(26)12(7-24)32-20/h6,12-20,24,26-29H,4-5,7-9H2,1-3H3 HUIYHYRPRGTYKA-UHFFFAOYSA-N belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain. Trichothecenes Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic heteropolycyclic compounds Acetals Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dialkyl ethers Epoxides Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Oxepanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Ether Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Polyol Primary alcohol Secondary alcohol Trichothecene skeleton logp -0.71 ALOGPS logs -1.76 ALOGPS solubility 8.36e+00 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 12.16 ChemAxon pka_strongest_basic -3 ChemAxon iupac 10'-hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate ChemAxon average_mass 486.5095 ChemAxon mono_mass 486.21011193 ChemAxon smiles CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O)C3O)C2(C)C11CO1 ChemAxon formula C23H34O11 ChemAxon inchi InChI=1S/C23H34O11/c1-10-4-5-22(8-30-11(2)25)13(6-10)33-19-17(29)18(21(22,3)23(19)9-31-23)34-20-16(28)15(27)14(26)12(7-24)32-20/h6,12-20,24,26-29H,4-5,7-9H2,1-3H3 ChemAxon inchikey HUIYHYRPRGTYKA-UHFFFAOYSA-N ChemAxon polar_surface_area 167.67 ChemAxon refractivity 112.36 ChemAxon polarizability 48.99 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23222 Specdb::CMs 44434 Specdb::CMs 157202 Specdb::MsMs 106848 Specdb::MsMs 106849 Specdb::MsMs 106850 Specdb::MsMs 173688 Specdb::MsMs 173689 Specdb::MsMs 173690 Specdb::MsMs 2718315 Specdb::MsMs 2718316 Specdb::MsMs 2718317 Specdb::MsMs 2964120 Specdb::MsMs 2964121 Specdb::MsMs 2964122 Specdb::NmrOneD 131998 Specdb::NmrOneD 131999 Specdb::NmrOneD 132000 Specdb::NmrOneD 132001 Specdb::NmrOneD 132002 Specdb::NmrOneD 132003 Specdb::NmrOneD 132004 Specdb::NmrOneD 132005 Specdb::NmrOneD 132006 Specdb::NmrOneD 132007 Specdb::NmrOneD 132008 Specdb::NmrOneD 132009 Specdb::NmrOneD 132010 Specdb::NmrOneD 132011 Specdb::NmrOneD 132012 Specdb::NmrOneD 132013 Specdb::NmrOneD 132014 Specdb::NmrOneD 132015 Specdb::NmrOneD 132016 Specdb::NmrOneD 132017 HMDB35590 #<Reference:0x000055ce325c9648>