1.0 2010-04-08 22:13:39 UTC 2019-11-26 03:16:02 UTC FDB018341 Sambacin Isolated from Jasminum sambac (Arabian jasmine). Sambacin is found in tea and herbs and spices. Sambacin C26H36O12 540.5568 540.220676616 (1R,8E,14S,15S,17R)-8-ethylidene-15-[(2R)-1-hydroxypropan-2-yl]-17-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0⁴,⁹]heptadeca-4,9-diene-3,11-dione (1R,8E,14S,15S,17R)-8-ethylidene-15-[(2R)-1-hydroxypropan-2-yl]-17-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0⁴,⁹]heptadeca-4,9-diene-3,11-dione 85562-86-3 [H][C@]1(C[C@H]2OC(=O)C3=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)\C(=C\C)\C\3=C\C(=O)OC[C@@H]1[C@H]2C)[C@@H](C)CO InChI=1S/C26H36O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,6,10-12,14,16,18-19,21-23,25-28,30-32H,5,7-9H2,1-3H3/b13-4+,15-6-/t11-,12+,14-,16+,18+,19+,21+,22-,23+,25?,26-/m0/s1 SIVWXOPASOMQQC-PANBKRDHSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteropolycyclic compounds Acetals Carbonyl compounds Dicarboxylic acids and derivatives Enoate esters Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Vinylogous esters Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Enoate ester Hydrocarbon derivative Lactone Monosaccharide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Vinylogous ester logp 0.10 ALOGPS logs -2.65 ALOGPS solubility 1.20e+00 g/l ALOGPS melting_point Mp 150-153° logp -0.28 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -1.6 ChemAxon iupac (1R,8E,14S,15S,17R)-8-ethylidene-15-[(2R)-1-hydroxypropan-2-yl]-17-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0⁴,⁹]heptadeca-4,9-diene-3,11-dione ChemAxon average_mass 540.5568 ChemAxon mono_mass 540.220676616 ChemAxon smiles [H][C@]1(C[C@H]2OC(=O)C3=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)\C(=C\C)\C\3=C\C(=O)OC[C@@H]1[C@H]2C)[C@@H](C)CO ChemAxon formula C26H36O12 ChemAxon inchi InChI=1S/C26H36O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,6,10-12,14,16,18-19,21-23,25-28,30-32H,5,7-9H2,1-3H3/b13-4+,15-6-/t11-,12+,14-,16+,18+,19+,21+,22-,23+,25?,26-/m0/s1 ChemAxon inchikey SIVWXOPASOMQQC-PANBKRDHSA-N ChemAxon polar_surface_area 181.44 ChemAxon refractivity 130.29 ChemAxon polarizability 54.64 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16574 Specdb::CMs 46127 Specdb::CMs 264663 Specdb::CMs 264664 Specdb::CMs 264665 Specdb::CMs 264666 Specdb::CMs 264667 Specdb::CMs 264668 Specdb::CMs 264669 Specdb::CMs 264670 Specdb::CMs 264671 Specdb::CMs 264672 Specdb::CMs 264673 Specdb::CMs 264674 Specdb::CMs 264675 Specdb::CMs 264676 Specdb::CMs 264677 Specdb::CMs 264678 Specdb::CMs 264679 Specdb::CMs 264680 Specdb::CMs 264681 Specdb::CMs 264682 Specdb::CMs 264683 Specdb::CMs 264684 Specdb::CMs 264685 Specdb::MsMs 76407 Specdb::MsMs 76408 Specdb::MsMs 76409 Specdb::MsMs 136233 Specdb::MsMs 136234 Specdb::MsMs 136235 Specdb::MsMs 2684304 Specdb::MsMs 2684305 Specdb::MsMs 2684306 Specdb::MsMs 3024087 Specdb::MsMs 3024088 Specdb::MsMs 3024089 Specdb::NmrOneD 29962 Specdb::NmrOneD 29963 Specdb::NmrOneD 29964 Specdb::NmrOneD 29965 Specdb::NmrOneD 29966 Specdb::NmrOneD 29967 Specdb::NmrOneD 29968 Specdb::NmrOneD 29969 Specdb::NmrOneD 29970 Specdb::NmrOneD 29971 Specdb::NmrOneD 29972 Specdb::NmrOneD 29973 Specdb::NmrOneD 29974 Specdb::NmrOneD 29975 Specdb::NmrOneD 29976 Specdb::NmrOneD 29977 Specdb::NmrOneD 29978 Specdb::NmrOneD 29979 Specdb::NmrOneD 29980 Specdb::NmrOneD 29981 HMDB38883 #<Reference:0x000055ce2c582b68> 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