JBIR-12 (CHEBI:226824)

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CHEBI:226824 - JBIR-12

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ChEBI ID	CHEBI:226824
ChEBI Name	JBIR-12
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C24H28O8
Net Charge	0
Average Mass	444.480
Monoisotopic Mass	444.17842
SMILES	CCC(C)/C=C/C=C/C=C/C(=O)OC1(C)C(=O)c2c(cc(O)c(O)c2CO)C(C)(O)C1=O
InChI	InChI=1S/C24H28O8/c1-5-14(2)10-8-6-7-9-11-18(27)32-24(4)21(29)19-15(13-25)20(28)17(26)12-16(19)23(3,31)22(24)30/h6-12,14,25-26,28,31H,5,13H2,1-4H3/b7-6+,10-8+,11-9+
InChIKey	OZDXSLAKODUUBR-WZJDGFINSA-N

Species of Metabolite	Component	Source	Comments
Penicillium (ncbitaxon:5073)	-	PubMed (19247394)

ChEBI Ontology

Outgoing Relation(s)
	JBIR-12 (CHEBI:226824) is a naphthoquinone (CHEBI:25481)

IUPAC Name
[4,6,7-trihydroxy-8-(hydroxymethyl)-2,4-dimethyl-1,3-dioxonaphthalen-2-yl] (2E,4E,6E)-8-methyldeca-2,4,6-trienoate

Manual Xrefs	Databases
28286258	ChemSpider