1.0 2012-01-20 01:16:43 UTC 2025-11-19 03:00:06 UTC FDB029995 Gomisin M2 A polyphenol metabolite detected in biological fluids [PhenolExplorer] C22H26O6 386.4382 386.172938564 (9R,10S)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol (9R,10S)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol COC1=C(OC)C(OC)=C2C(C[C@@H](C)[C@@H](C)CC3=CC4=C(OCO4)C(O)=C23)=C1 InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1 PDDXWOMYBJCSQB-NWDGAFQWSA-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 heteropolycyclic compounds 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Benzodioxoles Dibenzocyclooctadiene lignans Hydrocarbon derivatives Oxacyclic compounds 1-hydroxy-4-unsubstituted benzenoid Acetal Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzodioxole Dibenzocyclooctane lignan Ether Hydrocarbon derivative Hydrolyzable tannin Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle logp 3.89 ALOGPS logs -4.42 ALOGPS solubility 1.48e-02 g/l ALOGPS logp 4.49 ChemAxon pka_strongest_acidic 9.45 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac (9R,10S)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol ChemAxon average_mass 386.4382 ChemAxon mono_mass 386.172938564 ChemAxon smiles COC1=C(OC)C(OC)=C2C(C[C@@H](C)[C@@H](C)CC3=CC4=C(OCO4)C(O)=C23)=C1 ChemAxon formula C22H26O6 ChemAxon inchi InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1 ChemAxon inchikey PDDXWOMYBJCSQB-NWDGAFQWSA-N ChemAxon polar_surface_area 66.38 ChemAxon refractivity 104.91 ChemAxon polarizability 41.49 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1271368 Specdb::MsMs 1271369 Specdb::MsMs 1271370 Specdb::MsMs 1386376 Specdb::MsMs 1386377 Specdb::MsMs 1386378 Specdb::MsMs 3607513 Specdb::MsMs 3607514 Specdb::MsMs 3607515 Specdb::MsMs 3607516 Specdb::MsMs 3607517 Specdb::MsMs 3607518