Identification Common Name Calendulaglycoside B Class Small Molecule Description Calendulaglycoside B is isolated from Calendula officinalis (pot marigold). Contaminant Sources Contaminant Type Not Available Chemical Structure Synonyms Value Source 6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylate HMDB
Chemical Formula C48 H76 O19 Average Molecular Mass 957.106 g/mol Monoisotopic Mass 956.498 g/mol CAS Registry Number 29660-93-3 IUPAC Name 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid Traditional Name 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid SMILES CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI Identifier InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-34(57)35(65-39-32(55)30(53)28(51)23(19-49)62-39)36(37(67-41)38(58)59)66-40-33(56)31(54)29(52)24(20-50)63-40/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61) InChI Key IKLJZXPOWHPNML-UHFFFAOYSA-N Chemical Taxonomy Description belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Kingdom Organic compounds Super Class Lipids and lipid-like molecules Class Prenol lipids Sub Class Terpene glycosides Direct Parent Triterpene saponins Alternative Parents Substituents Triterpene saponin
Triterpenoid
Oligosaccharide
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Pyran
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Carbonyl group
Aliphatic heteropolycyclic compound Molecular Framework Aliphatic heteropolycyclic compounds External Descriptors Not Available 
