1.0 2010-04-08 22:15:02 UTC 2018-05-29 01:46:39 UTC FDB020457 Hoduloside X Constituent of Hovenia dulcis (raisin tree) Hoduloside X C53H88O23 1093.252 1092.571639122 5-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one 5-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one 154971-14-9 CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(CO)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C53H88O23/c1-23-33(58)39(64)43(75-45-41(66)38(63)36(61)28(20-55)73-45)47(71-23)76-42-34(59)26(57)21-69-46(42)74-31-13-16-50(6)29(49(31,4)5)12-17-51(7)30(50)11-10-24-32(52(8,68)15-9-14-48(2,3)67)25(56)18-53(24,51)22-70-44-40(65)37(62)35(60)27(19-54)72-44/h9,14,23-24,26-47,54-55,57-68H,10-13,15-22H2,1-8H3/b14-9+ MCLHEEFYPPASJO-NTEUORMPSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic heteropolycyclic compounds 16-oxosteroids Acetals Cyclic ketones Hydrocarbon derivatives Hydroxysteroids O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroidal glycosides Tertiary alcohols 16-oxosteroid 20-hydroxysteroid 25-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cyclic ketone 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 Steroid Steroidal glycoside Tertiary alcohol Triterpenoid logp 0.09 ALOGPS logs -2.88 ALOGPS solubility 1.43e+00 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 11.84 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,6,6,10-tetramethyl-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-one ChemAxon average_mass 1093.252 ChemAxon mono_mass 1092.571639122 ChemAxon smiles CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C(C(=O)CC43COC3OC(CO)C(O)C(O)C3O)C(C)(O)C\C=C\C(C)(C)O)C2(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O ChemAxon formula C53H88O23 ChemAxon inchi InChI=1S/C53H88O23/c1-23-33(58)39(64)43(75-45-41(66)38(63)36(61)28(20-55)73-45)47(71-23)76-42-34(59)26(57)21-69-46(42)74-31-13-16-50(6)29(49(31,4)5)12-17-51(7)30(50)11-10-24-32(52(8,68)15-9-14-48(2,3)67)25(56)18-53(24,51)22-70-44-40(65)37(62)35(60)27(19-54)72-44/h9,14,23-24,26-47,54-55,57-68H,10-13,15-22H2,1-8H3/b14-9+ ChemAxon inchikey MCLHEEFYPPASJO-NTEUORMPSA-N ChemAxon polar_surface_area 374.13 ChemAxon refractivity 262.1 ChemAxon polarizability 115.43 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 23 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 42662 Specdb::NmrOneD 42663 Specdb::NmrOneD 42664 Specdb::NmrOneD 42665 Specdb::NmrOneD 42666 Specdb::NmrOneD 42667 Specdb::NmrOneD 42668 Specdb::NmrOneD 42669 Specdb::NmrOneD 42670 Specdb::NmrOneD 42671 Specdb::NmrOneD 42672 Specdb::NmrOneD 42673 Specdb::NmrOneD 42674 Specdb::NmrOneD 42675 Specdb::NmrOneD 42676 Specdb::NmrOneD 42677 Specdb::NmrOneD 42678 Specdb::NmrOneD 42679 Specdb::NmrOneD 42680 Specdb::NmrOneD 42681 Specdb::MsMs 304552 Specdb::MsMs 304553 Specdb::MsMs 304554 Specdb::MsMs 347791 Specdb::MsMs 347792 Specdb::MsMs 347793 Specdb::MsMs 2801959 Specdb::MsMs 2801960 Specdb::MsMs 2801961 Specdb::MsMs 2879921 Specdb::MsMs 2879922 Specdb::MsMs 2879923 HMDB40662 #<Reference:0x000055ce31d8b6e8>