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CHEBI:191892 - Amaranthussaponin III

ChEBI IDCHEBI:191892
ChEBI NameAmaranthussaponin III
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H72O19
Net Charge0
Average Mass941.074
Monoisotopic Mass940.46678
SMILESC=C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(OC7OC(C)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C47H72O19/c1-19-10-13-47(42(60)66-40-32(55)30(53)28(51)24(18-48)62-40)15-14-45(6)21(22(47)16-19)8-9-26-44(5)17-23(49)37(43(3,4)25(44)11-12-46(26,45)7)65-41-34(57)35(33(56)36(64-41)38(58)59)63-39-31(54)29(52)27(50)20(2)61-39/h8,20,22-37,39-41,48-57H,1,9-18H2,2-7H3,(H,58,59)
InChIKeyTZCDWUQFJLHHQX-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) blood serum (BTO:0000133) MetaboLights (MTBLS4638)
ChEBI Ontology
Outgoing Relation(s)
Amaranthussaponin III (CHEBI:191892) is a diterpene glycoside (CHEBI:71939)
IUPAC Name 
3,5-dihydroxy-6-[[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid