Pyrenulic acid E (CHEBI:213045)

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CHEBI:213045 - Pyrenulic acid E

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ChEBI ID	CHEBI:213045
ChEBI Name	Pyrenulic acid E
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H38O5
Net Charge	0
Average Mass	430.585
Monoisotopic Mass	430.27192
SMILES	CC[C@@H](C)[C@H]1O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@H]2[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@H]2[C@]1(C)O
InChI	InChI=1S/C26H38O5/c1-6-16(3)25-26(5,30)23-17(4)14-18-13-15(2)11-12-19(18)22(23)24(29)20(31-25)9-7-8-10-21(27)28/h7-11,14,16,18-20,22-25,29-30H,6,12-13H2,1-5H3,(H,27,28)/b9-7+,10-8+/t16-,18+,19-,20-,22+,23-,24-,25-,26+/m1/s1
InChIKey	NEZOHSNNESSNOS-OMBAGNCPSA-N

Species of Metabolite	Component	Source	Comments
Pyrenulaspecies (ncbitaxon:2530106)	-	PubMed (24926891)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Pyrenulic acid E (CHEBI:213045) is a medium-chain fatty acid (CHEBI:59554)

IUPAC Name
(2E,4E)-5-[(1S,2R,4R,5S,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1,5-dihydroxy-5,6,9-trimethyl-2,4,5a,7a,8,11,11a,11b-octahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid

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78437485	ChemSpider