Pyrenulic acid G (CHEBI:199902)

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CHEBI:199902 - Pyrenulic acid G

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ChEBI ID	CHEBI:199902
ChEBI Name	Pyrenulic acid G
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Submitter	MetaboLights
Downloads	Molfile

Formula	C26H36O4
Net Charge	0
Average Mass	412.570
Monoisotopic Mass	412.26136
SMILES	C=C1[C@@H]2C(C)=C[C@@H]3CC(C)=CC[C@H]3[C@@H]2[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]1[C@H](C)CC
InChI	InChI=1S/C26H36O4/c1-6-16(3)26-18(5)23-17(4)14-19-13-15(2)11-12-20(19)24(23)25(29)21(30-26)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-26,29H,5-6,12-13H2,1-4H3,(H,27,28)/b9-7+,10-8+/t16-,19+,20-,21-,23+,24+,25-,26-/m1/s1
InChIKey	LBYDPIJWXFEKAF-HVTBUZGZSA-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 G (CHEBI:199902) is a medium-chain fatty acid (CHEBI:59554)

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

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34216775	ChemSpider