Identification Common Name Calendulaglycoside E Class Small Molecule Description Calendulaglycoside E is isolated from Calendula officinalis (pot marigold). Contaminant Sources Contaminant Type Not Available Chemical Structure Synonyms Value Source Ladyginoside a HMDB 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]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate Generator
Chemical Formula C42 H66 O14 Average Molecular Mass 794.965 g/mol Monoisotopic Mass 794.445 g/mol CAS Registry Number 38424-95-2 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]-4,5-dihydroxy-3-{[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]-4,5-dihydroxy-3-{[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(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI Identifier InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)28(46)31(32(56-35)33(49)50)55-34-29(47)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52) InChI Key OFLDMHFCMNKHGN-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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Pyran
Oxane
Dicarboxylic acid or derivatives
Fatty acyl
Secondary alcohol
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Primary alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound Molecular Framework Aliphatic heteropolycyclic compounds External Descriptors Not Available Spectra Spectra Spectrum Type Description Splash Key View Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive Not Available Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0ar9-0000915600-ebd2a47b84309fac71ea Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4r-0100912000-a91754140e0e559542e5 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0a6r-1303911000-b15e80a49cc44ead8ec1 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-054p-0210603900-f417458ff7b204f977a8 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0bt9-1200922300-af5d0675aaac8cec8468 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-2300910000-794ad3c030a70968490f Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0002-0004501900-132b7d7aa3767912c2cc Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-000j-0957312400-126c032bed41a68b469f Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-01vk-2910104300-12f1471d74128470d4c8 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0006-0000000900-9c01d26a3f0a3292b389 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0006-1202003900-c067cda9793156b280df Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-07j9-4200095000-9a015a558946577dacd8 Spectrum
