1.0 2010-04-08 22:10:45 UTC 2019-11-26 03:08:31 UTC FDB013512 Camellidin II From Camellia japonica. Camellidin II is found in tea and fats and oils. Camellidin II C53H84O24 1105.2197 1104.535253616 6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl)oxy]-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 96827-23-5 CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(OC5OC(C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC3(C)C1(C)CC2=O InChI=1S/C53H84O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-41(76-45-37(65)34(62)31(59)24(19-55)71-45)38(66)39(42(77-47)43(67)68)74-46-40(35(63)32(60)25(20-56)72-46)75-44-36(64)33(61)30(58)23(18-54)70-44/h8,22-27,29-42,44-47,54-56,58-66,69H,9-20H2,1-7H3,(H,67,68) KRGPAORQCGZPGJ-UHFFFAOYSA-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 Acetals Carboxylic acids Cyclic alcohols and derivatives Fatty acyl glycosides Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Tertiary alcohols 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Tertiary alcohol Triterpenoid logp 0.55 ALOGPS logs -2.71 ALOGPS solubility 2.15e+00 g/l ALOGPS melting_point Mp 211-212° logp -1.4 ChemAxon pka_strongest_acidic 3.3 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 1105.2197 ChemAxon mono_mass 1104.535253616 ChemAxon smiles CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(OC5OC(C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC3(C)C1(C)CC2=O ChemAxon formula C53H84O24 ChemAxon inchi InChI=1S/C53H84O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-41(76-45-37(65)34(62)31(59)24(19-55)71-45)38(66)39(42(77-47)43(67)68)74-46-40(35(63)32(60)25(20-56)72-46)75-44-36(64)33(61)30(58)23(18-54)70-44/h8,22-27,29-42,44-47,54-56,58-66,69H,9-20H2,1-7H3,(H,67,68) ChemAxon inchikey KRGPAORQCGZPGJ-UHFFFAOYSA-N ChemAxon polar_surface_area 391.2 ChemAxon refractivity 259.1 ChemAxon polarizability 115.14 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 24 ChemAxon donor_count 14 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 102747 Specdb::MsMs 102748 Specdb::MsMs 102749 Specdb::MsMs 168621 Specdb::MsMs 168622 Specdb::MsMs 168623 Specdb::MsMs 2843298 Specdb::MsMs 2843299 Specdb::MsMs 2843300 Specdb::MsMs 2866008 Specdb::MsMs 2866009 Specdb::MsMs 2866010 Specdb::NmrOneD 128428 Specdb::NmrOneD 128429 Specdb::NmrOneD 128430 Specdb::NmrOneD 128431 Specdb::NmrOneD 128432 Specdb::NmrOneD 128433 Specdb::NmrOneD 128434 Specdb::NmrOneD 128435 Specdb::NmrOneD 128436 Specdb::NmrOneD 128437 Specdb::NmrOneD 128438 Specdb::NmrOneD 128439 Specdb::NmrOneD 128440 Specdb::NmrOneD 128441 Specdb::NmrOneD 128442 Specdb::NmrOneD 128443 Specdb::NmrOneD 128444 Specdb::NmrOneD 128445 Specdb::NmrOneD 128446 Specdb::NmrOneD 128447 HMDB34925 #<Reference:0x000055ce33336fd8> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442