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CHEBI:169459 - Lucidenic acid E2

Default Structure
ChEBI IDCHEBI:169459
ChEBI NameLucidenic acid E2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H40O8
Net Charge0
Average Mass516.631
Monoisotopic Mass516.27232
SMILES[H][C@@]12CC(=O)C3=C(C(=O)[C@@H](OC(C)=O)[C@@]4(C)[C@@]3(C)C(=O)C[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)CC[C@H](O)C2(C)C
InChIInChI=1S/C29H40O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18-19,25,32H,8-13H2,1-7H3,(H,34,35)/t14-,16-,18+,19+,25-,27+,28+,29+/m1/s1
InChIKeyASPCIAWQVXVATP-VWXYMJEFSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Lucidenic acid E2 (CHEBI:169459) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
10356958ChemSpider
Registry NumbersSources
CAS:98665-17-9ChemIDplus