Pyrenulic acid A (CHEBI:199153)

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CHEBI:199153 - Pyrenulic acid A

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ChEBI ID	CHEBI:199153
ChEBI Name	Pyrenulic acid A
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Submitter	MetaboLights
Downloads	Molfile

Formula	C26H36O3
Net Charge	0
Average Mass	396.571
Monoisotopic Mass	396.26645
SMILES	CC[C@@H](C)[C@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O
InChI	InChI=1S/C26H36O3/c1-6-18(3)25-26(5,29-25)24-19(4)16-20-15-17(2)13-14-21(20)22(24)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24-25H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t18-,20+,21-,22+,24-,25-,26-/m1/s1
InChIKey	GEGSNPGPRRSEET-YWHCRWFKSA-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 A (CHEBI:199153) is a medium-chain fatty acid (CHEBI:59554)

IUPAC Name
(2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid

Manual Xrefs	Databases
34216771	ChemSpider