CHEBI:210835 - A88696F

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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 A88696F
ChEBI ID CHEBI:210835
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H34O4
Net Charge 0
Average Mass 362.510
Monoisotopic Mass 362.24571
InChI InChI=1S/C22H34O4/c1-6-16-12-22-19(24)17(20(25)26-22)18(23)14(3)10-13(2)8-7-9-21(22,5)11-15(16)4/h11,13-14,16,18,23-24H,6-10,12H2,1-5H3/t13-,14+,16-,18+,21-,22+/m1/s1
InChIKey YNFLDFCGSWUJDT-MREMGJDTSA-N
SMILES O=C1O[C@@]23[C@@](C=C(C)[C@@H](C2)CC)(CCC[C@H](C[C@@H]([C@@H](C1=C3O)O)C)C)C
Metabolite of Species Details
Streptomyces sclerotialus (NCBI:txid1957) See: DOI
ChEBI Ontology
Outgoing A88696F (CHEBI:210835) is a butenolide (CHEBI:50523)
IUPAC Name
(1R,3R,6R,10R,12S,13S)-3-ethyl-13,17-dihydroxy-4,6,10,12-tetramethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,14(17)-dien-15-one
Manual Xref Database
59007314 ChemSpider
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