1.0 2010-04-08 22:13:30 UTC 2019-11-26 03:15:43 UTC FDB018108 Methylprotodioscin Isolated from seeds of Trigonella caerulea (sweet trefoil) and Asparagus officinalis (asparagus). Methylprotodioscin is found in herbs and spices and pulses. Protodioscin 22-methyl ether C52H86O22 1063.226 1062.561074436 2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-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)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-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 60478-70-8 COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3 HSSJYSJXBOCKQM-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 0.28 ALOGPS logs -3.36 ALOGPS solubility 4.69e-01 g/l ALOGPS melting_point Mp 181-189° logp -0.58 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-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 1063.226 ChemAxon mono_mass 1062.561074436 ChemAxon smiles COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O ChemAxon formula C52H86O22 ChemAxon inchi InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3 ChemAxon inchikey HSSJYSJXBOCKQM-UHFFFAOYSA-N ChemAxon polar_surface_area 335.06 ChemAxon refractivity 255.09 ChemAxon polarizability 115 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 22 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 121458 Specdb::NmrOneD 121459 Specdb::NmrOneD 121460 Specdb::NmrOneD 121461 Specdb::NmrOneD 121462 Specdb::NmrOneD 121463 Specdb::NmrOneD 121464 Specdb::NmrOneD 121465 Specdb::NmrOneD 121466 Specdb::NmrOneD 121467 Specdb::NmrOneD 121468 Specdb::NmrOneD 121469 Specdb::NmrOneD 121470 Specdb::NmrOneD 121471 Specdb::NmrOneD 121472 Specdb::NmrOneD 121473 Specdb::NmrOneD 121474 Specdb::NmrOneD 121475 Specdb::NmrOneD 121476 Specdb::NmrOneD 121477 Specdb::MsMs 8816 Specdb::MsMs 8817 Specdb::MsMs 8818 Specdb::MsMs 9410 Specdb::MsMs 9411 Specdb::MsMs 9412 Specdb::MsMs 10943 Specdb::MsMs 10944 Specdb::MsMs 10945 Specdb::MsMs 15488 Specdb::MsMs 15489 Specdb::MsMs 15490 Specdb::MsMs 16082 Specdb::MsMs 16083 Specdb::MsMs 16084 Specdb::MsMs 17615 Specdb::MsMs 17616 Specdb::MsMs 17617 Specdb::MsMs 2670444 Specdb::MsMs 2670445 Specdb::MsMs 2670446 Specdb::MsMs 3008386 Specdb::MsMs 3008387 Specdb::MsMs 3008388 HMDB33674 #<Reference:0x000055ce32510120> Herbs and Spices Unknown generic Pulses Unknown generic