1.0 2012-01-13 17:26:37 UTC 2025-11-19 02:59:53 UTC FDB029952 Tigloylgomicin H A polyphenol metabolite detected in biological fluids [PhenolExplorer] C28H36O8 500.5806 500.241018128 (2Z)-2-({[(9S,10S)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxy}methyl)but-2-enal (2Z)-2-({[(9S,10S)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxy}methyl)but-2-enal [H][C@]1(C)CC2=C(C(OC\C(=C\C)C=O)=C(OC)C(OC)=C2)C2=C(C[C@]1(C)O)C=C(OC)C(OC)=C2OC InChI=1S/C28H36O8/c1-9-17(14-29)15-36-27-22-18(11-20(31-4)25(27)34-7)10-16(2)28(3,30)13-19-12-21(32-5)24(33-6)26(35-8)23(19)22/h9,11-12,14,16,30H,10,13,15H2,1-8H3/b17-9+/t16-,28-/m0/s1 HKGBQWCXKLHIBG-RIAVWIIHSA-N belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Hydrolyzable tannins Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Aromatic homopolycyclic compounds Aldehydes Alkyl aryl ethers Anisoles Dibenzocyclooctadiene lignans Enals Hydrocarbon derivatives Organic oxides Tertiary alcohols Alcohol Aldehyde Alkyl aryl ether Alpha,beta-unsaturated aldehyde Anisole Aromatic homopolycyclic compound Benzenoid Carbonyl group Dibenzocyclooctane lignan Enal Ether Hydrocarbon derivative Hydrolyzable tannin Organic oxide Organic oxygen compound Organooxygen compound Tertiary alcohol logp 4.15 ALOGPS logs -5.16 ALOGPS solubility 3.42e-03 g/l ALOGPS logp 3.78 ChemAxon pka_strongest_acidic 14.64 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2Z)-2-({[(9S,10S)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxy}methyl)but-2-enal ChemAxon average_mass 500.5806 ChemAxon mono_mass 500.241018128 ChemAxon smiles [H][C@]1(C)CC2=C(C(OC\C(=C\C)C=O)=C(OC)C(OC)=C2)C2=C(C[C@]1(C)O)C=C(OC)C(OC)=C2OC ChemAxon formula C28H36O8 ChemAxon inchi InChI=1S/C28H36O8/c1-9-17(14-29)15-36-27-22-18(11-20(31-4)25(27)34-7)10-16(2)28(3,30)13-19-12-21(32-5)24(33-6)26(35-8)23(19)22/h9,11-12,14,16,30H,10,13,15H2,1-8H3/b17-9+/t16-,28-/m0/s1 ChemAxon inchikey HKGBQWCXKLHIBG-RIAVWIIHSA-N ChemAxon polar_surface_area 92.68 ChemAxon refractivity 138.14 ChemAxon polarizability 53.46 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 8 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13969 Specdb::CMs 47550 Specdb::MsMs 296830 Specdb::MsMs 296831 Specdb::MsMs 296832 Specdb::MsMs 338203 Specdb::MsMs 338204 Specdb::MsMs 338205 Specdb::MsMs 2272293 Specdb::MsMs 2272294 Specdb::MsMs 2272295 Specdb::MsMs 3069654 Specdb::MsMs 3069655 Specdb::MsMs 3069656 HMDB41779