1.0 2010-04-08 22:10:31 UTC 2018-05-29 01:02:57 UTC FDB013089 3-Acetoxyscirpene-4,15-diol Metabolite of Fusarium oxysporum. Mycotoxin (3-alpha,4-beta-)-3-Acetoxyscirpene-4,15-diol (3a,4b)-3-Acetoxyscirpene-4,15-diol 3-Acetoxyscirpene-4,15-diol C17H24O6 324.3689 324.1572885 11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate 11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate 70402-13-0 CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3 NFFRTZSZVQIMDJ-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 Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dialkyl ethers Epoxides Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Oxepanes Primary alcohols Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Oxirane Primary alcohol Secondary alcohol Trichothecene skeleton logp 0.53 ALOGPS logs -1.87 ALOGPS solubility 4.41e+00 g/l ALOGPS logp -0.064 ChemAxon pka_strongest_acidic 13.51 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate ChemAxon average_mass 324.3689 ChemAxon mono_mass 324.1572885 ChemAxon smiles CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO ChemAxon formula C17H24O6 ChemAxon inchi InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3 ChemAxon inchikey NFFRTZSZVQIMDJ-UHFFFAOYSA-N ChemAxon polar_surface_area 88.52 ChemAxon refractivity 79.95 ChemAxon polarizability 33.44 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26120 Specdb::CMs 43938 Specdb::CMs 168191 Specdb::MsMs 45927 Specdb::MsMs 45928 Specdb::MsMs 45929 Specdb::MsMs 123225 Specdb::MsMs 123226 Specdb::MsMs 123227 Specdb::MsMs 2448084 Specdb::MsMs 2448085 Specdb::MsMs 2448086 Specdb::MsMs 2517921 Specdb::MsMs 2517922 Specdb::MsMs 2517923 Specdb::NmrOneD 126718 Specdb::NmrOneD 126719 Specdb::NmrOneD 126720 Specdb::NmrOneD 126721 Specdb::NmrOneD 126722 Specdb::NmrOneD 126723 Specdb::NmrOneD 126724 Specdb::NmrOneD 126725 Specdb::NmrOneD 126726 Specdb::NmrOneD 126727 Specdb::NmrOneD 126728 Specdb::NmrOneD 126729 Specdb::NmrOneD 126730 Specdb::NmrOneD 126731 Specdb::NmrOneD 126732 Specdb::NmrOneD 126733 Specdb::NmrOneD 126734 Specdb::NmrOneD 126735 Specdb::NmrOneD 126736 Specdb::NmrOneD 126737 HMDB34576 #<Reference:0x000055ce31e536e8>