1.0 2010-04-08 22:10:12 UTC 2018-05-28 23:37:18 UTC FDB012491 Convalloside Constituent of seeds of Convallaria majalis. Convallaria majalis has been designated unsafe for inclusion in foods etc. by USA FDA. Bogoroside Convalloside C35H52O15 712.7784 712.330620994 5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde convalloside 13473-51-3 CC1OC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3 CAYUJEAJKPLCAV-UHFFFAOYSA-N belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Monoalkylamines Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aliphatic acyclic compounds Hydrocarbon derivatives Organopnictogen compounds Aliphatic acyclic compound Hydrocarbon derivative Organopnictogen compound Primary aliphatic amine a small molecule alkylamines logp -0.77 ALOGPS logs -2.77 ALOGPS solubility 1.20e+00 g/l ALOGPS melting_point Mp 201-204° logp -1.6 ChemAxon pka_strongest_acidic 7.18 ChemAxon pka_strongest_basic 0.27 ChemAxon iupac 5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde ChemAxon average_mass 712.7784 ChemAxon mono_mass 712.330620994 ChemAxon smiles CC1OC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O ChemAxon formula C35H52O15 ChemAxon inchi InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3 ChemAxon inchikey CAYUJEAJKPLCAV-UHFFFAOYSA-N ChemAxon polar_surface_area 242.13 ChemAxon refractivity 169.2 ChemAxon polarizability 73.83 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 124758 Specdb::NmrOneD 124759 Specdb::NmrOneD 124760 Specdb::NmrOneD 124761 Specdb::NmrOneD 124762 Specdb::NmrOneD 124763 Specdb::NmrOneD 124764 Specdb::NmrOneD 124765 Specdb::NmrOneD 124766 Specdb::NmrOneD 124767 Specdb::NmrOneD 124768 Specdb::NmrOneD 124769 Specdb::NmrOneD 124770 Specdb::NmrOneD 124771 Specdb::NmrOneD 124772 Specdb::NmrOneD 124773 Specdb::NmrOneD 124774 Specdb::NmrOneD 124775 Specdb::NmrOneD 124776 Specdb::NmrOneD 124777 Specdb::CMs 757475 Specdb::CMs 757476 Specdb::CMs 757477 Specdb::CMs 757478 Specdb::CMs 757479 Specdb::CMs 757480 Specdb::CMs 757481 Specdb::CMs 757482 Specdb::CMs 757483 Specdb::CMs 757484 Specdb::CMs 757485 Specdb::CMs 757486 Specdb::CMs 757487 Specdb::CMs 757488 Specdb::CMs 757489 Specdb::CMs 757490 Specdb::CMs 757491 Specdb::CMs 757492 Specdb::CMs 757493 Specdb::CMs 757494 Specdb::CMs 757495 Specdb::CMs 757496 Specdb::CMs 757497 Specdb::CMs 757498 Specdb::CMs 757499 Specdb::MsMs 9482 Specdb::MsMs 9483 Specdb::MsMs 9484 Specdb::MsMs 11423 Specdb::MsMs 11424 Specdb::MsMs 11425 Specdb::MsMs 12755 Specdb::MsMs 12756 Specdb::MsMs 12757 Specdb::MsMs 16154 Specdb::MsMs 16155 Specdb::MsMs 16156 Specdb::MsMs 18095 Specdb::MsMs 18096 Specdb::MsMs 18097 Specdb::MsMs 19427 Specdb::MsMs 19428 Specdb::MsMs 19429 Specdb::MsMs 2675677 Specdb::MsMs 2675678 Specdb::MsMs 2675679 Specdb::MsMs 3033968 Specdb::MsMs 3033969 Specdb::MsMs 3033970 HMDB34195 #<Reference:0x000055ce31a7b890>