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CHEBI:172648 - 3-O-Methylniveusin A

ChEBI IDCHEBI:172648
ChEBI Name3-O-Methylniveusin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H28O8
Net Charge0
Average Mass408.447
Monoisotopic Mass408.17842
SMILES[H][C@@]12/C=C(/CO)[C@@]3(OC)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@]1([H])C(=C)C(=O)O2)O3
InChIInChI=1S/C21H28O8/c1-6-11(2)18(24)28-15-8-20(4)16(23)9-21(26-5,29-20)13(10-22)7-14-17(15)12(3)19(25)27-14/h6-7,14-17,22-23H,3,8-10H2,1-2,4-5H3/b11-6-,13-7-/t14-,15-,16+,17+,20-,21-/m1/s1
InChIKeyMEJPFLKDAHVOFR-CGEJCFONSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
3-O-Methylniveusin A (CHEBI:172648) is a terpene lactone (CHEBI:37668)
IUPAC Name 
[(1R,2Z,4R,8R,9R,11R,12S)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate