1.0 2010-04-08 22:13:16 UTC 2019-11-26 03:15:07 UTC FDB017727 3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside] Constituent of Allium ursinum (ramsons). 3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside] is found in onion-family vegetables. 3b-Hydroxypregna-5,16-dien-20-one 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->4)-b-D-glucopyranoside] 3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside] 3b-Pregnadienolone 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->4)-b-D-glucopyranoside] 3b-Pregnadienolone 3-O-[a-L-rhamnosyl-(1->4)-a-L-rhamnosyl-(1->4)-a-L-rhamnosyl-(1->4)-b-D-glucoside] C45H70O19 915.0259 914.451130058 1-{5-[(5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl}ethan-1-one 1-{5-[(5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl}ethanone 312304-02-2 CC1OC(OC2C(C)OC(OC3C(C)OC(OC4C(CO)OC(OC5CCC6(C)C7CCC8(C)C(CC=C8C(C)=O)C7CC=C6C5)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C45H70O19/c1-17(47)24-9-10-25-23-8-7-21-15-22(11-13-44(21,5)26(23)12-14-45(24,25)6)60-43-36(56)32(52)39(27(16-46)61-43)64-42-35(55)31(51)38(20(4)59-42)63-41-34(54)30(50)37(19(3)58-41)62-40-33(53)29(49)28(48)18(2)57-40/h7,9,18-20,22-23,25-43,46,48-56H,8,10-16H2,1-6H3 SULXAXUGFHTBKQ-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Steroidal glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 20-oxosteroids Acetals Androstane steroids Delta-5-steroids Hydrocarbon derivatives Ketones O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 20-oxosteroid Acetal Alcohol Aliphatic heteropolycyclic compound Androstane-skeleton Carbonyl group Delta-5-steroid Glycosyl compound Hydrocarbon derivative Ketone O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Steroidal glycoside logp 0.57 ALOGPS logs -3.01 ALOGPS solubility 8.97e-01 g/l ALOGPS logp -0.51 ChemAxon pka_strongest_acidic 11.68 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 1-{5-[(5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl}ethan-1-one ChemAxon average_mass 915.0259 ChemAxon mono_mass 914.451130058 ChemAxon smiles CC1OC(OC2C(C)OC(OC3C(C)OC(OC4C(CO)OC(OC5CCC6(C)C7CCC8(C)C(CC=C8C(C)=O)C7CC=C6C5)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C45H70O19 ChemAxon inchi InChI=1S/C45H70O19/c1-17(47)24-9-10-25-23-8-7-21-15-22(11-13-44(21,5)26(23)12-14-45(24,25)6)60-43-36(56)32(52)39(27(16-46)61-43)64-42-35(55)31(51)38(20(4)59-42)63-41-34(54)30(50)37(19(3)58-41)62-40-33(53)29(49)28(48)18(2)57-40/h7,9,18-20,22-23,25-43,46,48-56H,8,10-16H2,1-6H3 ChemAxon inchikey SULXAXUGFHTBKQ-UHFFFAOYSA-N ChemAxon polar_surface_area 293.21 ChemAxon refractivity 219.65 ChemAxon polarizability 94.54 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 19 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 60684 Specdb::MsMs 60685 Specdb::MsMs 60686 Specdb::MsMs 117054 Specdb::MsMs 117055 Specdb::MsMs 117056 Specdb::MsMs 2753998 Specdb::MsMs 2753999 Specdb::MsMs 2754000 Specdb::MsMs 2951235 Specdb::MsMs 2951236 Specdb::MsMs 2951237 Specdb::NmrOneD 26002 Specdb::NmrOneD 26003 Specdb::NmrOneD 26004 Specdb::NmrOneD 26005 Specdb::NmrOneD 26006 Specdb::NmrOneD 26007 Specdb::NmrOneD 26008 Specdb::NmrOneD 26009 Specdb::NmrOneD 26010 Specdb::NmrOneD 26011 Specdb::NmrOneD 26012 Specdb::NmrOneD 26013 Specdb::NmrOneD 26014 Specdb::NmrOneD 26015 Specdb::NmrOneD 26016 Specdb::NmrOneD 26017 Specdb::NmrOneD 26018 Specdb::NmrOneD 26019 Specdb::NmrOneD 26020 Specdb::NmrOneD 26021 HMDB38383 #<Reference:0x000055ce3174ed48> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875