1.0 2010-04-08 22:13:56 UTC 2019-11-26 03:16:41 UTC FDB018798 Sanguiin H9 Ellagitannin derived from Sanguisorba officinalis (burnet bloodwort). Sanguiin H9 is found in tea and herbs and spices. C54H42O36 1266.8897 1266.145577736 (10S,11R,12R,13R,15R)-6-[2,3-dihydroxy-5-({[(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoate (10S,11R,12R,13R,15R)-6-[2,3-dihydroxy-5-({[(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoate 98917-88-5 O[C@@H]1[C@@H](O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]2O[C@H]1OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]2O[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]2OC3=O)=C1 InChI=1S/C54H42O36/c55-15-1-10(2-16(56)29(15)61)47(76)89-53-43(75)41(73)45-23(86-53)9-83-50(79)13-6-19(59)33(65)36(68)26(13)27-28(52(81)88-45)46(39(71)38(70)37(27)69)84-21-4-11(3-17(57)30(21)62)48(77)90-54-42(74)40(72)44-22(85-54)8-82-49(78)12-5-18(58)31(63)34(66)24(12)25-14(51(80)87-44)7-20(60)32(64)35(25)67/h1-7,22-23,40-45,53-75H,8-9H2/t22-,23-,40-,41-,42-,43-,44-,45-,53-,54+/m1/s1 XGOZWETVQMZWLO-WHCBAISCSA-N belongs to the class of organic compounds known as 9,9'-epoxylignans. These are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group). 9,9'-epoxylignans Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Carbonyl compounds Cinnamic acid esters Coumaric acids and derivatives Dialkyl ethers Enoate esters Fatty acid esters Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenol esters Phenoxy compounds Styrenes Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid 9,9p-epoxylignan Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Dialkyl ether Enoate ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxycinnamic acid or derivatives Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ester Phenol ether Phenoxy compound Styrene Tetrahydrofuran logp 3.20 ALOGPS logs -2.70 ALOGPS solubility 2.51e+00 g/l ALOGPS logp 2.02 ChemAxon pka_strongest_acidic 6.13 ChemAxon pka_strongest_basic -6.2 ChemAxon iupac (10S,11R,12R,13R,15R)-6-[2,3-dihydroxy-5-({[(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 1266.8897 ChemAxon mono_mass 1266.145577736 ChemAxon smiles O[C@@H]1[C@@H](O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]2O[C@H]1OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]2O[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]2OC3=O)=C1 ChemAxon formula C54H42O36 ChemAxon inchi InChI=1S/C54H42O36/c55-15-1-10(2-16(56)29(15)61)47(76)89-53-43(75)41(73)45-23(86-53)9-83-50(79)13-6-19(59)33(65)36(68)26(13)27-28(52(81)88-45)46(39(71)38(70)37(27)69)84-21-4-11(3-17(57)30(21)62)48(77)90-54-42(74)40(72)44-22(85-54)8-82-49(78)12-5-18(58)31(63)34(66)24(12)25-14(51(80)87-44)7-20(60)32(64)35(25)67/h1-7,22-23,40-45,53-75H,8-9H2/t22-,23-,40-,41-,42-,43-,44-,45-,53-,54+/m1/s1 ChemAxon inchikey XGOZWETVQMZWLO-WHCBAISCSA-N ChemAxon polar_surface_area 610.32 ChemAxon refractivity 282.79 ChemAxon polarizability 113.42 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 29 ChemAxon donor_count 21 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon HMDB39259 #<Reference:0x000055ce31a29978> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442