Pyrenulic acid C (CHEBI:200725)

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CHEBI:200725 - Pyrenulic acid C

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ChEBI ID	CHEBI:200725
ChEBI Name	Pyrenulic acid C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H36O6
Net Charge	0
Average Mass	444.568
Monoisotopic Mass	444.25119
SMILES	CC1=CC[C@H]2[C@@H](C=C(C)[C@@H]3[C@@]4(C)OCC[C@H](C)[C@@H]4O[C@@H](/C=C/C=C/C(=O)O)[C@H](O)[C@@]32O)C1
InChI	InChI=1S/C26H36O6/c1-15-9-10-19-18(13-15)14-17(3)22-25(4)24(16(2)11-12-31-25)32-20(23(29)26(19,22)30)7-5-6-8-21(27)28/h5-9,14,16,18-20,22-24,29-30H,10-13H2,1-4H3,(H,27,28)/b7-5+,8-6+/t16-,18+,19-,20-,22+,23-,24-,25+,26-/m0/s1
InChIKey	ROAXMKARTPGXAB-YWHGVYKSSA-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 C (CHEBI:200725) is a medium-chain fatty acid (CHEBI:59554)

IUPAC Name
(2E,4E)-5-[(1S,2R,6S,7S,9S,10S,11S,12S,17R)-10,11-dihydroxy-2,6,15,19-tetramethyl-3,8-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-14,18-dien-9-yl]penta-2,4-dienoic acid

Manual Xrefs	Databases
78436659	ChemSpider