CHEBI:203076 - Spiropolin A

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 Spiropolin A
ChEBI ID CHEBI:203076
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H28O6
Net Charge 0
Average Mass 364.438
Monoisotopic Mass 364.18859
InChI InChI=1S/C20H28O6/c1-5-17(2)8-9-20(12(10-17)15(23)24)19(4)13(22)6-7-18(3,11-21)14(19)16(25)26-20/h5,10,13-14,21-22H,1,6-9,11H2,2-4H3,(H,23,24)/t13-,14+,17+,18+,19+,20-/m1/s1
InChIKey CWLQKGVWECQEPJ-XJFXRRGNSA-N
SMILES O=C1O[C@]2(C(C(=O)O)=C[C@](C=C)(C)CC2)[C@@]3([C@@H]1[C@@](CC[C@H]3O)(CO)C)C
Metabolite of Species Details
Xylaria polymorpha (NCBI:txid77046) See: DOI
ChEBI Ontology
Outgoing Spiropolin A (CHEBI:203076) is a 2-benzofurans (CHEBI:38831)
IUPAC Name
(1S,3'R,3aS,4R,7R,7aR)-3'-ethenyl-7-hydroxy-4-(hydroxymethyl)-3',4,7a-trimethyl-3-oxospiro[3a,5,6,7-tetrahydro-2-benzouran-1,6'-cyclohexene]-1'-carboxylic acid
Manual Xref Database
78440927 ChemSpider
View more database links