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CHEBI:172732 - Tsugaric acid B

Default Structure
ChEBI IDCHEBI:172732
ChEBI NameTsugaric acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H52O5
Net Charge0
Average Mass528.774
Monoisotopic Mass528.38147
SMILES[H][C@]1([C@@H](CCC(C)C(=C)C)C(=O)O)[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]1([H])CC3
InChIInChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h20,22,25-28,35H,1,10-18H2,2-9H3,(H,36,37)/t20?,22-,25-,26+,27-,28+,31-,32-,33+/m1/s1
InChIKeyZCMJUAGNOJTZBJ-MJWPTZKTSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
Tsugaric acid B (CHEBI:172732) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhept-6-enoic acid
Manual XrefsDatabases
78441294ChemSpider