1.0 2010-04-08 22:14:24 UTC 2019-11-26 03:17:34 UTC FDB019508 Deoxynivalenol 3-glucoside Isolated from cultures of sweet corn (Zea mays). Deoxynivalenol 3-glucoside is found in cereals and cereal products and fats and oils. (3a,7a)-3,7,15-Trihydroxy-8-scirpenone 3-O-b-D-glucopyranoside Deoxynivalenol 3-glucoside Deoxynivalenol 3-O-b-D-glucopyranoside C21H30O11 458.4563 458.178811802 3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one 3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one 131180-21-7 CC1=CC2OC3C(CC(C)(C33CO3)C2(CO)C(O)C1=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3 PUMXWMGECQIOGB-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 Cyclohexenones Dialkyl ethers Epoxides Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Oxepanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cyclic ketone Cyclohexenone Dialkyl ether Ether Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Ketone 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 -1.62 ALOGPS logs -1.26 ALOGPS solubility 2.53e+01 g/l ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 12.1 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one ChemAxon average_mass 458.4563 ChemAxon mono_mass 458.178811802 ChemAxon smiles CC1=CC2OC3C(CC(C)(C33CO3)C2(CO)C(O)C1=O)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C21H30O11 ChemAxon inchi InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3 ChemAxon inchikey PUMXWMGECQIOGB-UHFFFAOYSA-N ChemAxon polar_surface_area 178.67 ChemAxon refractivity 104.03 ChemAxon polarizability 44.71 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 93801 Specdb::MsMs 93802 Specdb::MsMs 93803 Specdb::MsMs 157647 Specdb::MsMs 157648 Specdb::MsMs 157649 Specdb::MsMs 2371495 Specdb::MsMs 2371496 Specdb::MsMs 2371497 Specdb::MsMs 2564187 Specdb::MsMs 2564188 Specdb::MsMs 2564189 Specdb::CMs 20479 Specdb::CMs 46597 Specdb::CMs 155035 Specdb::CMs 157416 Specdb::CMs 157418 Specdb::CMs 157420 Specdb::CMs 157422 Specdb::CMs 157424 Specdb::CMs 157427 Specdb::CMs 157429 Specdb::CMs 157431 Specdb::CMs 157433 Specdb::CMs 157434 Specdb::CMs 157437 Specdb::CMs 157439 Specdb::CMs 157441 Specdb::CMs 157443 Specdb::CMs 157445 Specdb::CMs 157447 Specdb::CMs 157450 Specdb::CMs 157452 Specdb::CMs 157454 Specdb::CMs 157456 Specdb::CMs 157459 Specdb::CMs 157461 Specdb::NmrOneD 36522 Specdb::NmrOneD 36523 Specdb::NmrOneD 36524 Specdb::NmrOneD 36525 Specdb::NmrOneD 36526 Specdb::NmrOneD 36527 Specdb::NmrOneD 36528 Specdb::NmrOneD 36529 Specdb::NmrOneD 36530 Specdb::NmrOneD 36531 Specdb::NmrOneD 36532 Specdb::NmrOneD 36533 Specdb::NmrOneD 36534 Specdb::NmrOneD 36535 Specdb::NmrOneD 36536 Specdb::NmrOneD 36537 Specdb::NmrOneD 36538 Specdb::NmrOneD 36539 Specdb::NmrOneD 36540 Specdb::NmrOneD 36541 HMDB39852 #<Reference:0x000055ce31de6f98> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Fats and oils Unknown generic