1.0 2012-01-20 01:16:42 UTC 2025-11-19 03:00:05 UTC FDB029991 Gomisin D A polyphenol metabolite detected in biological fluids [PhenolExplorer] C28H34O10 530.5636 530.215197308 (11S,12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one (11S,12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one [H][C@@]12OC(=O)[C@](C)(O)[C@@H](C)COC3=C(C(C[C@H](C)[C@]1(C)O)=CC1=C3OCO1)C1=C(OC)C(OC)=C(OC)C=C21 InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3/t13-,14-,25-,27-,28+/m0/s1 VLLFEMVDMFTBHG-SMWGPYIJSA-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 Acetals Alkyl aryl ethers Anisoles Benzodioxoles Carbonyl compounds Carboxylic acid esters Dibenzocyclooctadiene lignans Hydrocarbon derivatives Lactones Lignan lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Tertiary alcohols Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzodioxole Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dibenzocyclooctane lignan Ether Hydrocarbon derivative Hydrolyzable tannin Lactone Lignan lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Tertiary alcohol logp 2.97 ALOGPS logs -4.04 ALOGPS solubility 4.87e-02 g/l ALOGPS logp 3.04 ChemAxon pka_strongest_acidic 12.29 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac (11S,12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one ChemAxon average_mass 530.5636 ChemAxon mono_mass 530.215197308 ChemAxon smiles [H][C@@]12OC(=O)[C@](C)(O)[C@@H](C)COC3=C(C(C[C@H](C)[C@]1(C)O)=CC1=C3OCO1)C1=C(OC)C(OC)=C(OC)C=C21 ChemAxon formula C28H34O10 ChemAxon inchi InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3/t13-,14-,25-,27-,28+/m0/s1 ChemAxon inchikey VLLFEMVDMFTBHG-SMWGPYIJSA-N ChemAxon polar_surface_area 122.14 ChemAxon refractivity 134.91 ChemAxon polarizability 54.08 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1295260 Specdb::MsMs 1295261 Specdb::MsMs 1295262 Specdb::MsMs 1409926 Specdb::MsMs 1409927 Specdb::MsMs 1409928