Pyrenulic acid F (CHEBI:211883)

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CHEBI:211883 - Pyrenulic acid F

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ChEBI ID	CHEBI:211883
ChEBI Name	Pyrenulic acid F
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H38O6
Net Charge	0
Average Mass	446.584
Monoisotopic Mass	446.26684
SMILES	CC[C@H](C)[C@@H]1O[C@@H](/C=C/C=C/C(=O)O)[C@H](O)[C@@]2(O)[C@H](C(C)=C[C@H]3CC(C)=CC[C@@H]32)[C@@]1(C)O
InChI	InChI=1S/C26H38O6/c1-6-16(3)24-25(5,30)22-17(4)14-18-13-15(2)11-12-19(18)26(22,31)23(29)20(32-24)9-7-8-10-21(27)28/h7-11,14,16,18-20,22-24,29-31H,6,12-13H2,1-5H3,(H,27,28)/b9-7+,10-8+/t16-,18+,19-,20-,22+,23-,24-,25+,26-/m0/s1
InChIKey	WQAFDIKVNMLDOJ-GTFHNBDISA-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 F (CHEBI:211883) is a medium-chain fatty acid (CHEBI:59554)

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

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78437457	ChemSpider