1.0 2010-04-08 22:10:20 UTC 2019-11-26 03:07:28 UTC FDB012728 Olitorin Isolated from Corchorus olitorius (Jew's mallow). Olitorin is found in tea, herbs and spices, and green vegetables. Olitorin Olitoriside C35H52O14 696.779 696.335706372 7,11-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde erysimoside 13289-20-8 CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1 InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3 KQBVSIZPUWODNU-UHFFFAOYSA-N belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Pyrrolizines Organic compounds Organoheterocyclic compounds Pyrrolizines Aliphatic heteropolycyclic compounds 1,2-diols Amino acids and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Hydrocarbon derivatives Lactones N-alkylpyrrolidines Organic oxides Organopnictogen compounds Oxacyclic compounds Pyrrolines Tertiary alcohols Trialkylamines 1,2-diol Alcohol Aliphatic heteropolycyclic compound Amine Amino acid or derivatives Azacycle Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Lactone N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyrrolidine Pyrroline Pyrrolizine Tertiary alcohol Tertiary aliphatic amine Tertiary amine logp -1.29 ALOGPS logs -3.09 ALOGPS solubility 5.63e-01 g/l ALOGPS melting_point Mp 204-206° logp -0.73 ChemAxon pka_strongest_acidic 7.18 ChemAxon pka_strongest_basic 0.27 ChemAxon iupac 7,11-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde ChemAxon average_mass 696.779 ChemAxon mono_mass 696.335706372 ChemAxon smiles CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1 ChemAxon formula C35H52O14 ChemAxon inchi InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3 ChemAxon inchikey KQBVSIZPUWODNU-UHFFFAOYSA-N ChemAxon polar_surface_area 221.9 ChemAxon refractivity 167.69 ChemAxon polarizability 73.09 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 8018 Specdb::MsMs 8019 Specdb::MsMs 8020 Specdb::MsMs 10100 Specdb::MsMs 10101 Specdb::MsMs 10102 Specdb::MsMs 14690 Specdb::MsMs 14691 Specdb::MsMs 14692 Specdb::MsMs 16772 Specdb::MsMs 16773 Specdb::MsMs 16774 Specdb::MsMs 2750863 Specdb::MsMs 2750864 Specdb::MsMs 2750865 Specdb::MsMs 2928046 Specdb::MsMs 2928047 Specdb::MsMs 2928048 Specdb::NmrOneD 125958 Specdb::NmrOneD 125959 Specdb::NmrOneD 125960 Specdb::NmrOneD 125961 Specdb::NmrOneD 125962 Specdb::NmrOneD 125963 Specdb::NmrOneD 125964 Specdb::NmrOneD 125965 Specdb::NmrOneD 125966 Specdb::NmrOneD 125967 Specdb::NmrOneD 125968 Specdb::NmrOneD 125969 Specdb::NmrOneD 125970 Specdb::NmrOneD 125971 Specdb::NmrOneD 125972 Specdb::NmrOneD 125973 Specdb::NmrOneD 125974 Specdb::NmrOneD 125975 Specdb::NmrOneD 125976 Specdb::NmrOneD 125977 Specdb::CMs 746678 Specdb::CMs 746679 Specdb::CMs 746680 Specdb::CMs 746681 Specdb::CMs 746682 Specdb::CMs 746683 Specdb::CMs 746684 Specdb::CMs 746685 Specdb::CMs 746686 Specdb::CMs 746687 Specdb::CMs 746688 Specdb::CMs 746689 Specdb::CMs 746690 Specdb::CMs 746691 Specdb::CMs 746692 Specdb::CMs 746693 Specdb::CMs 746694 Specdb::CMs 746695 Specdb::CMs 746696 Specdb::CMs 746697 Specdb::CMs 746698 Specdb::CMs 746699 Specdb::CMs 746700 Specdb::CMs 746701 Specdb::CMs 746702 HMDB34361 #<Reference:0x000055ce315dc960> Black tea Type 1 Green tea Type 1 Green vegetables Unknown generic Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442