1.0 2010-04-08 22:10:45 UTC 2019-11-26 03:08:31 UTC FDB013513 Camellidin I Constituent of Camellia japonica. Camellidin I is found in tea and fats and oils. Camellidin I Camellidin monoacetate C55H86O25 1147.2563 1146.545818302 6-{[8a-(acetyloxy)-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-(acetyloxy)-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 96827-22-4 CC(=O)OC12CCC(C)(C)CC1C1=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/C55H86O25/c1-22(59)80-55-16-15-50(2,3)17-24(55)23-9-10-29-52(6)13-12-31(51(4,5)28(52)11-14-53(29,7)54(23,8)18-30(55)60)75-49-43(78-47-39(68)36(65)33(62)26(20-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(21-58)74-48)77-46-38(67)35(64)32(61)25(19-56)72-46/h9,24-29,31-44,46-49,56-58,61-69H,10-21H2,1-8H3,(H,70,71) LVPIRHCYMUTMPZ-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 Alpha-acyloxy ketones Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Fatty acyl glycosides Hydrocarbon derivatives Ketones O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Alpha-acyloxy ketone Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Ketone O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Triterpenoid logp 0.81 ALOGPS logs -2.94 ALOGPS solubility 1.31e+00 g/l ALOGPS melting_point Mp 208-209° logp -0.97 ChemAxon pka_strongest_acidic 3.3 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[8a-(acetyloxy)-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 1147.2563 ChemAxon mono_mass 1146.545818302 ChemAxon smiles CC(=O)OC12CCC(C)(C)CC1C1=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 C55H86O25 ChemAxon inchi InChI=1S/C55H86O25/c1-22(59)80-55-16-15-50(2,3)17-24(55)23-9-10-29-52(6)13-12-31(51(4,5)28(52)11-14-53(29,7)54(23,8)18-30(55)60)75-49-43(78-47-39(68)36(65)33(62)26(20-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(21-58)74-48)77-46-38(67)35(64)32(61)25(19-56)72-46/h9,24-29,31-44,46-49,56-58,61-69H,10-21H2,1-8H3,(H,70,71) ChemAxon inchikey LVPIRHCYMUTMPZ-UHFFFAOYSA-N ChemAxon polar_surface_area 397.27 ChemAxon refractivity 268.25 ChemAxon polarizability 118.9 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 24 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 96579 Specdb::MsMs 96580 Specdb::MsMs 96581 Specdb::MsMs 161094 Specdb::MsMs 161095 Specdb::MsMs 161096 Specdb::MsMs 2398641 Specdb::MsMs 2398642 Specdb::MsMs 2398643 Specdb::MsMs 2537534 Specdb::MsMs 2537535 Specdb::MsMs 2537536 Specdb::NmrOneD 128448 Specdb::NmrOneD 128449 Specdb::NmrOneD 128450 Specdb::NmrOneD 128451 Specdb::NmrOneD 128452 Specdb::NmrOneD 128453 Specdb::NmrOneD 128454 Specdb::NmrOneD 128455 Specdb::NmrOneD 128456 Specdb::NmrOneD 128457 Specdb::NmrOneD 128458 Specdb::NmrOneD 128459 Specdb::NmrOneD 128460 Specdb::NmrOneD 128461 Specdb::NmrOneD 128462 Specdb::NmrOneD 128463 Specdb::NmrOneD 128464 Specdb::NmrOneD 128465 Specdb::NmrOneD 128466 Specdb::NmrOneD 128467 HMDB34926 #<Reference:0x000055ce326e9a28> 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