1.0 2010-04-08 22:10:29 UTC 2018-05-29 01:02:35 UTC FDB013023 Periandrin I Isolated from Periandra dulcis roots. Natural sweetener Periandrin I C42H62O16 822.9321 822.403785936 6-[(11-carboxy-14b-formyl-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicen-3-yl)oxy]-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid 6-[(11-carboxy-14b-formyl-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12b,13,14,14a-tetradecahydropicen-3-yl)oxy]-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid 73565-59-0 CC1(C)C(CCC2(C=O)C1CCC1(C)C2CCC2C3=CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O InChI=1S/C42H62O16/c1-37(2)21-9-11-41(6)22(8-7-19-20-17-39(4,36(53)54)14-13-38(20,3)15-16-40(19,41)5)42(21,18-43)12-10-23(37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h17-19,21-31,34-35,44-48H,7-16H2,1-6H3,(H,49,50)(H,51,52)(H,53,54) XNLFIERPGXTDDP-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds 19-oxosteroids Acetals Aldehydes Beta hydroxy acids and derivatives Carboxylic acids Disaccharides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Tricarboxylic acids and derivatives Triterpenoids 1-o-glucuronide 19-oxosteroid Acetal Alcohol Aldehyde Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Disaccharide Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Pyran Secondary alcohol Steroid Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 2.83 ALOGPS logs -4.24 ALOGPS solubility 4.69e-02 g/l ALOGPS melting_point Mp 300° logp 2.73 ChemAxon pka_strongest_acidic 2.97 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-[(11-carboxy-14b-formyl-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicen-3-yl)oxy]-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid ChemAxon average_mass 822.9321 ChemAxon mono_mass 822.403785936 ChemAxon smiles CC1(C)C(CCC2(C=O)C1CCC1(C)C2CCC2C3=CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O ChemAxon formula C42H62O16 ChemAxon inchi InChI=1S/C42H62O16/c1-37(2)21-9-11-41(6)22(8-7-19-20-17-39(4,36(53)54)14-13-38(20,3)15-16-40(19,41)5)42(21,18-43)12-10-23(37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h17-19,21-31,34-35,44-48H,7-16H2,1-6H3,(H,49,50)(H,51,52)(H,53,54) ChemAxon inchikey XNLFIERPGXTDDP-UHFFFAOYSA-N ChemAxon polar_surface_area 267.04 ChemAxon refractivity 198.98 ChemAxon polarizability 86.23 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 8 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 99210 Specdb::MsMs 99211 Specdb::MsMs 99212 Specdb::MsMs 164319 Specdb::MsMs 164320 Specdb::MsMs 164321 Specdb::MsMs 2689598 Specdb::MsMs 2689599 Specdb::MsMs 2689600 Specdb::MsMs 2989052 Specdb::MsMs 2989053 Specdb::MsMs 2989054 Specdb::CMs 791319 Specdb::CMs 791320 Specdb::CMs 791321 Specdb::CMs 791322 Specdb::CMs 791323 Specdb::CMs 791324 Specdb::CMs 791325 Specdb::CMs 791326 HMDB34522 #<Reference:0x000055ce32ab2858>