Aranochlor B (CHEBI:226366)

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CHEBI:226366 - Aranochlor B

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ChEBI ID	CHEBI:226366
ChEBI Name	Aranochlor B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C23H32ClNO5
Net Charge	0
Average Mass	437.964
Monoisotopic Mass	437.19690
SMILES	CCCCCCC(C)/C=C(C)/C=C/C(=O)NC1C[C@@]2(C=C(Cl)C(=O)[C@H]3O[C@H]32)O[C@H]1O
InChI	InChI=1S/C23H32ClNO5/c1-4-5-6-7-8-14(2)11-15(3)9-10-18(26)25-17-13-23(30-22(17)28)12-16(24)19(27)20-21(23)29-20/h9-12,14,17,20-22,28H,4-8,13H2,1-3H3,(H,25,26)/b10-9+,15-11+/t14?,17?,20-,21-,22-,23-/m1/s1
InChIKey	JXZMSDXQKQMWKD-CEXGZBIRSA-N

Species of Metabolite	Component	Source	Comments
Gymnascella dankaliensis (ncbitaxon:166389)	-	PubMed (9630868)

ChEBI Ontology

Outgoing Relation(s)
	Aranochlor B (CHEBI:226366) is a cyclohexenones (CHEBI:48953)

IUPAC Name
(2E,4E)-N-[(1R,2S,2'R,6S)-4-chloro-2'-hydroxy-5-oxospiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide

Manual Xrefs	Databases
8893191	ChemSpider