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CHEBI:172009 - Mangiferonic acid

Default Structure
ChEBI IDCHEBI:172009
ChEBI NameMangiferonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O3
Net Charge0
Average Mass454.695
Monoisotopic Mass454.34470
SMILES[H][C@@]12CC[C@@]3([H])C(C)(C)C(=O)CC[C@@]34C[C@@]14CC[C@@]1(C)[C@@]2(C)CC[C@]1([H])[C@H](C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1
InChIKeyMZPNVEOVZSHYMZ-NTXGJNAHSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
ChEBI Ontology
Outgoing Relation(s)
Mangiferonic acid (CHEBI:172009) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(E,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
Manual XrefsDatabases
10251005ChemSpider
Registry NumbersSources
CAS:13878-90-5ChemIDplus