1.0 2010-04-08 22:13:27 UTC 2019-11-26 03:15:34 UTC FDB018011 Trigofoenoside E1 Isolated from fenugreek seeds. Trigofoenoside E1 is found in herbs and spices. Trigofoenoside E1 C51H84O22 1049.1995 1048.545424372 2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 101910-70-7 COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C51H84O22/c1-21(19-65-45-40(61)38(59)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-41(62)37(58)34(55)23(3)67-47)42(63)43(32(18-53)70-48)71-46-39(60)35(56)29(54)20-66-46/h7,21-23,25-48,52-63H,8-20H2,1-6H3 OGDZMTXQECKLNF-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Steroidal saponins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds Alkyl glycosides Delta-5-steroids Diterpene glycosides Diterpenoids Furostanes and derivatives Hydrocarbon derivatives Ketals O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Delta-5-steroid Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Furostane-skeleton Glycosyl compound Hydrocarbon derivative Ketal O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal saponin Terpene glycoside Tetrahydrofuran logp 0.03 ALOGPS logs -3.30 ALOGPS solubility 5.21e-01 g/l ALOGPS melting_point Mp 230-231° logp -1 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 1049.1995 ChemAxon mono_mass 1048.545424372 ChemAxon smiles COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O ChemAxon formula C51H84O22 ChemAxon inchi InChI=1S/C51H84O22/c1-21(19-65-45-40(61)38(59)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-41(62)37(58)34(55)23(3)67-47)42(63)43(32(18-53)70-48)71-46-39(60)35(56)29(54)20-66-46/h7,21-23,25-48,52-63H,8-20H2,1-6H3 ChemAxon inchikey OGDZMTXQECKLNF-UHFFFAOYSA-N ChemAxon polar_surface_area 335.06 ChemAxon refractivity 250.67 ChemAxon polarizability 112.16 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 22 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 89517 Specdb::MsMs 89518 Specdb::MsMs 89519 Specdb::MsMs 152463 Specdb::MsMs 152464 Specdb::MsMs 152465 Specdb::MsMs 2820642 Specdb::MsMs 2820643 Specdb::MsMs 2820644 Specdb::MsMs 2858348 Specdb::MsMs 2858349 Specdb::MsMs 2858350 Specdb::NmrOneD 27622 Specdb::NmrOneD 27623 Specdb::NmrOneD 27624 Specdb::NmrOneD 27625 Specdb::NmrOneD 27626 Specdb::NmrOneD 27627 Specdb::NmrOneD 27628 Specdb::NmrOneD 27629 Specdb::NmrOneD 27630 Specdb::NmrOneD 27631 Specdb::NmrOneD 27632 Specdb::NmrOneD 27633 Specdb::NmrOneD 27634 Specdb::NmrOneD 27635 Specdb::NmrOneD 27636 Specdb::NmrOneD 27637 Specdb::NmrOneD 27638 Specdb::NmrOneD 27639 Specdb::NmrOneD 27640 Specdb::NmrOneD 27641 HMDB38617 #<Reference:0x000055ce3240ac80> Herbs and Spices Unknown generic