Sabetaafrin B (CHEBI:217982)

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CHEBI:217982 - Sabetaafrin B

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ChEBI ID	CHEBI:217982
ChEBI Name	Sabetaafrin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H30O7
Net Charge	0
Average Mass	454.519
Monoisotopic Mass	454.19915
SMILES	CCC(C)/C=C/C=C/C(O)=C/C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(CC(C)O)OC=C3[C@@H]12
InChI	InChI=1S/C26H30O7/c1-5-15(2)8-6-7-9-18(28)13-21(29)23-24-20-14-32-19(10-16(3)27)11-17(20)12-22(30)26(24,4)33-25(23)31/h6-9,11-16,23-24,27-28H,5,10H2,1-4H3/b8-6+,9-7+,18-13-/t15?,16?,23-,24+,26+/m1/s1
InChIKey	OISNJDUSFHGVBH-PTBXKFMTSA-N

Species of Metabolite	Component	Source	Comments
Creosphaeria sassafras (ncbitaxon:110550)	-	DOI (10.1016/j.tet.2004.12.031)

ChEBI Ontology

Outgoing Relation(s)
	Sabetaafrin B (CHEBI:217982) is a cyclohexenones (CHEBI:48953)

IUPAC Name
(6aR,9S,9aR)-9-[(2Z,4E,6E)-3-hydroxy-8-methyldeca-2,4,6-trienoyl]-3-(2-hydroxypropyl)-6a-methyl-9,9a-dihydrouro[2,3-h]isochromene-6,8-dione

Manual Xrefs	Databases
9342034	ChemSpider