CHEBI:172648 - 3-O-Methylniveusin A

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ChEBI Name 3-O-Methylniveusin A
ChEBI ID CHEBI:172648
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H28O8
Net Charge 0
Average Mass 408.447
Monoisotopic Mass 408.17842
InChI InChI=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
InChIKey MEJPFLKDAHVOFR-CGEJCFONSA-N
SMILES O1[C@]2([C@@H](O)C[C@]1(OC)C(=C[C@]3(OC(=O)C([C@@]3([C@H](OC(=O)/C(/C)=C\C)C2)[H])=C)[H])CO)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 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