Identification Common Name Spinasaponin A Class Small Molecule Description Calenduloside G is a constituent of 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]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate HMDB
Chemical Formula C42 H66 O14 Average Molecular Mass 794.965 g/mol Monoisotopic Mass 794.445 g/mol CAS Registry Number 25406-56-8 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]-3,5-dihydroxy-4-{[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]-3,5-dihydroxy-4-{[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(O)C(OC7OC(CO)C(O)C(O)C7O)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)31(29(47)32(56-35)33(49)50)55-34-28(46)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 BQPYEFAVIPEQIK-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
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Pyran
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
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 LC-MS/MS LC-MS/MS Spectrum - 6V, Negative splash10-0006-0000000900-ea5db8a3c9004b1aa57d Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0a70-0000915600-36de58d4ae315915d0a6 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4r-0100912000-63147ff6eb15414e6135 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0a4i-1303911100-afb0fda1077b01639c56 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-054p-0210503900-51014913c6e7e0b18c3b Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0bt9-1200922300-8ab963b5552b8ec0e1d5 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4i-3300910000-26a2cdde1327f4003b9e Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0002-0001201900-cb5090771be34fc5e9d9 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0f7d-0779423600-762723c2ee8578ab5b23 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-06z1-2910206300-37d39047670275f9abda Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0006-0000001900-2bec825a78d21d53e8f7 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-052f-4201002900-27c2f22ad39a75aaead4 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a4l-9100032300-dcfb1272b7492735e467 Spectrum
