CHEBI:217842 - Sabetaafrin A

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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 Sabetaafrin A
ChEBI ID CHEBI:217842
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H32O7
Net Charge 0
Average Mass 468.546
Monoisotopic Mass 468.21480
InChI InChI=1S/C27H32O7/c1-6-15(2)9-16(3)7-8-19(29)13-22(30)24-25-21-14-33-20(10-17(4)28)11-18(21)12-23(31)27(25,5)34-26(24)32/h7-9,11-15,17,24-25,28-29H,6,10H2,1-5H3/b8-7+,16-9+,19-13-/t15?,17?,24-,25+,27+/m1/s1
InChIKey FRERSNXTZNXIGN-OGDDRNBVSA-N
SMILES O=C1C=C2C(=COC(=C2)CC(O)C)[C@@H]3[C@]1(OC(=O)[C@@H]3C(=O)/C=C(\O)/C=C/C(=C/C(CC)C)/C)C
Metabolite of Species Details
Creosphaeria sassafras (NCBI:txid110550) See: DOI
ChEBI Ontology
Outgoing Sabetaafrin A (CHEBI:217842) is a cyclohexenones (CHEBI:48953)
IUPAC Name
(6aR,9S,9aR)-9-[(2Z,4E,6E)-3-hydroxy-6,8-dimethyldeca-2,4,6-trienoyl]-3-(2-hydroxypropyl)-6a-methyl-9,9a-dihydrouro[2,3-h]isochromene-6,8-dione
Manual Xref Database
9926422 ChemSpider
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