CHEBI:171712 - Tanacetol B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Tanacetol B
ChEBI ID CHEBI:171712
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C17H28O4
Net Charge 0
Average Mass 296.407
Monoisotopic Mass 296.19876
InChI InChI=1S/C17H28O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-16,19-20H,2,6-7,9-10H2,1,3-5H3/b11-8+/t14-,15+,16+/m1/s1
InChIKey WAGDOKQHNWIHJF-UHITTWDOSA-N
SMILES OC([C@]1(C[C@H](O)C(C[C@@H](OC(=O)C)C=C(CC1)C)=C)[H])(C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in Pooled sample (NCIT:C45910). of strain [] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). of strain [] See: MetaboLights Study
ChEBI Ontology
Outgoing Tanacetol B (CHEBI:171712) is a germacrane sesquiterpenoid (CHEBI:68588)
IUPAC Name
[(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate
Manual Xref Database
4572785 ChemSpider
View more database links
Registry Number Type Source
86787-28-2 CAS Registry Number ChemIDplus