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CHEBI:175903 - Tsugaric acid C

Default Structure
ChEBI IDCHEBI:175903
ChEBI NameTsugaric acid C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H50O5
Net Charge0
Average Mass514.747
Monoisotopic Mass514.36582
SMILES[H][C@@]12CCC3=C(CC[C@@]4(C)[C@@]3(C)CC[C@]4([H])[C@@H](CC[C@@H](O)C(=C)C)C(=O)O)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C
InChIInChI=1S/C32H50O5/c1-19(2)25(34)11-9-21(28(35)36)22-13-17-32(8)24-10-12-26-29(4,5)27(37-20(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h21-22,25-27,34H,1,9-18H2,2-8H3,(H,35,36)/t21-,22-,25-,26+,27-,30-,31-,32+/m1/s1
InChIKeyIPHISYDAYNYHSC-GAZLMKCGSA-N
ChEBI Ontology
Outgoing Relation(s)
Tsugaric acid C (CHEBI:175903) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2R,5R)-2-[(3R,5R,10S,13R,14R,17R)-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]-5-hydroxy-6-methylhept-6-enoic acid
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