1.02010-04-08 22:11:23 UTC2015-07-20 23:09:36 UTCFDB01462615-Acetoxyscirpen-3,4-diolMycotoxin from Fusarium roseum and Fusarium sulphureum(3a,4b)-15-Acetoxyscirpen-3,4-diol15-Acetoxyscirpen-3,4-diol15-Acetoxyscirpendiol15-Acetoxyscirpenol15-Acetylscirpenetriol15-Mono-O-acetylscirpenol15-O-Acetylscirpenetriol4-DeacetylanguidinANGUIDINE, desacetyl(15-acetoxyscirpene-3,4-diol-bl5732)DeacetylanguidinDesacetylanguidineMonoacetoxyscirpenolC17H24O6324.3689324.157288510',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate2623-22-5CC(=O)OCC12CCC(C)=CC1OC1C(O)C(O)C2(C)C11CO1InChI=1S/C17H24O6/c1-9-4-5-16(7-21-10(2)18)11(6-9)23-14-12(19)13(20)15(16,3)17(14)8-22-17/h6,11-14,19-20H,4-5,7-8H2,1-3H3IRXDUBNENLKYTC-UHFFFAOYSA-N belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone.Ergotamines, dihydroergotamines, and derivativesOrganic compoundsAlkaloids and derivativesErgoline and derivativesLysergic acids and derivativesAromatic heteropolycyclic compounds3-alkylindolesAlkanolaminesAralkylaminesAzacyclic compoundsBenzene and substituted derivativesBenzoquinolinesCarbonyl compoundsDipeptidesHeteroaromatic compoundsHybrid peptidesHydrocarbon derivativesIndoloquinolinesIsoindoles and derivativesLactamsLysergamidesN-acyl-alpha amino acids and derivativesN-alkylpiperazinesOrganic oxidesOrganopnictogen compoundsOrthocarboxylic acid derivativesOxacyclic compoundsOxazolidinonesPyrrolesPyrrolidinesPyrroloquinolinesQuinoline-3-carboxamidesSecondary carboxylic acid amidesTertiary carboxylic acid amidesTrialkylamines1,4-diazinane3-alkylindoleAlkanolamineAlpha-amino acid or derivativesAlpha-dipeptideAmineAmino acid or derivativesAralkylamineAromatic heteropolycyclic compoundAzacycleBenzenoidBenzoquinolineCarbonyl groupCarboxamide groupCarboxylic acid derivativeErgotamineHeteroaromatic compoundHybrid peptideHydrocarbon derivativeIndoleIndole or derivativesIndoloquinolineIsoindole or derivativesLactamLysergic acid amideMonocyclic benzene moietyN-acyl-alpha amino acid or derivativesN-alkylpiperazineOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundOrthocarboxylic acid derivativeOxacycleOxazolidineOxazolidinonePiperazinePyrrolePyrrolidinePyrroloquinolineQuinolineQuinoline-3-carboxamideSecondary carboxylic acid amideTertiary aliphatic amineTertiary amineTertiary carboxylic acid amidelogp0.57logs-1.87solubility4.40e+00 g/lmelting_pointMp 172-173°logp-0.064pka_strongest_acidic12.98pka_strongest_basic-3.4iupac10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetateaverage_mass324.3689mono_mass324.1572885smilesCC(=O)OCC12CCC(C)=CC1OC1C(O)C(O)C2(C)C11CO1formulaC17H24O6inchiInChI=1S/C17H24O6/c1-9-4-5-16(7-21-10(2)18)11(6-9)23-14-12(19)13(20)15(16,3)17(14)8-22-17/h6,11-14,19-20H,4-5,7-8H2,1-3H3inchikeyIRXDUBNENLKYTC-UHFFFAOYSA-Npolar_surface_area88.52refractivity79.95polarizability33.22rotatable_bond_count3acceptor_count5donor_count2physiological_charge0formal_charge0Specdb::EiMs90Specdb::CMs10102Specdb::CMs44600Specdb::CMs136460Specdb::CMs144194Specdb::MsMs6989Specdb::MsMs6990Specdb::MsMs6991Specdb::MsMs13661Specdb::MsMs13662Specdb::MsMs13663Specdb::MsMs2392981Specdb::MsMs2392982Specdb::MsMs2392983Specdb::MsMs2572208Specdb::MsMs2572209Specdb::MsMs2572210Specdb::NmrOneD132838Specdb::NmrOneD132839Specdb::NmrOneD132840Specdb::NmrOneD132841Specdb::NmrOneD132842Specdb::NmrOneD132843Specdb::NmrOneD132844Specdb::NmrOneD132845Specdb::NmrOneD132846Specdb::NmrOneD132847Specdb::NmrOneD132848Specdb::NmrOneD132849Specdb::NmrOneD132850Specdb::NmrOneD132851Specdb::NmrOneD132852Specdb::NmrOneD132853Specdb::NmrOneD132854Specdb::NmrOneD132855Specdb::NmrOneD132856Specdb::NmrOneD132857HMDB35848#<Reference:0x0000555674fe6fa8>