CHEBI:186948 - Tsugaric acid A 21-glucosyl ester

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Tsugaric acid A 21-glucosyl ester
ChEBI ID CHEBI:186948
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H60O9
Net Charge 0
Average Mass 660.889
Monoisotopic Mass 660.42373
InChI InChI=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
InChIKey LVGXQNCCBAHXHL-UHFFFAOYSA-N
SMILES O(C1C(C2C(C3=C(C4(C(C(CC4)C(CCC=C(C)C)C(OC5OC(C(O)C(O)C5O)CO)=O)(CC3)C)C)CC2)(CC1)C)(C)C)C(=O)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
74886397 ChemSpider
HMDB0033425 HMDB
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