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CHEBI:186948 - Tsugaric acid A 21-glucosyl ester

Default Structure
ChEBI IDCHEBI:186948
ChEBI NameTsugaric acid A 21-glucosyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H60O9
Net Charge0
Average Mass660.889
Monoisotopic Mass660.42373
SMILESCC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)CC3
InChIInChI=1S/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3
InChIKeyLVGXQNCCBAHXHL-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Tsugaric acid A 21-glucosyl ester (CHEBI:186948) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoate
Manual XrefsDatabases
74886397ChemSpider
HMDB0033425HMDB