1.0 2010-04-08 22:11:02 UTC 2019-11-26 03:09:25 UTC FDB014016 (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] Constituent of Cyclanthera pedata (achoccha). (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] is found in fruits. (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-O-[a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranosyl-(1->6)]-b-D-glucopyranoside] C48H80O20 977.1368 976.524295 5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-1,6,6,11,15-pentamethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one 5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-1,6,6,11,15-pentamethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one 251102-63-3 CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4C(=CCC5C6(C)CC(O)C(C(C)(O)C(O)CCC(C)(C)O)C6(C)CC(=O)C45C)C3(C)C)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3 SDJJKTYFMLJFRO-UHFFFAOYSA-N belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Cucurbitacin glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 11-oxosteroids 16-hydroxysteroids Acetals Cucurbitacins Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Ketones O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Triterpenoids 11-oxosteroid 16-hydroxysteroid 20-hydroxysteroid 22-hydroxysteroid 25-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cucurbitacin glycoside skeleton Cucurbitacin skeleton Cyclic alcohol Delta-5-steroid Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketone O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Tertiary alcohol Triterpenoid logp 0.60 ALOGPS logs -2.74 ALOGPS solubility 1.78e+00 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 11.76 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-1,6,6,11,15-pentamethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one ChemAxon average_mass 977.1368 ChemAxon mono_mass 976.524295 ChemAxon smiles CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4C(=CCC5C6(C)CC(O)C(C(C)(O)C(O)CCC(C)(C)O)C6(C)CC(=O)C45C)C3(C)C)C(O)C2O)C(O)C(O)C1O ChemAxon formula C48H80O20 ChemAxon inchi InChI=1S/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3 ChemAxon inchikey SDJJKTYFMLJFRO-UHFFFAOYSA-N ChemAxon polar_surface_area 335.44 ChemAxon refractivity 236.8 ChemAxon polarizability 103.33 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 20 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 130978 Specdb::NmrOneD 130979 Specdb::NmrOneD 130980 Specdb::NmrOneD 130981 Specdb::NmrOneD 130982 Specdb::NmrOneD 130983 Specdb::NmrOneD 130984 Specdb::NmrOneD 130985 Specdb::NmrOneD 130986 Specdb::NmrOneD 130987 Specdb::NmrOneD 130988 Specdb::NmrOneD 130989 Specdb::NmrOneD 130990 Specdb::NmrOneD 130991 Specdb::NmrOneD 130992 Specdb::NmrOneD 130993 Specdb::NmrOneD 130994 Specdb::NmrOneD 130995 Specdb::NmrOneD 130996 Specdb::NmrOneD 130997 Specdb::MsMs 72546 Specdb::MsMs 72547 Specdb::MsMs 72548 Specdb::MsMs 131505 Specdb::MsMs 131506 Specdb::MsMs 131507 Specdb::MsMs 2840826 Specdb::MsMs 2840827 Specdb::MsMs 2840828 Specdb::MsMs 2864928 Specdb::MsMs 2864929 Specdb::MsMs 2864930 HMDB35344 #<Reference:0x000055ce2f40ef18> Fruits Unknown generic