Pyrenulic acid B (CHEBI:202917)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:202917 - Pyrenulic acid B

Take structure to advanced search

ChEBI ID	CHEBI:202917
ChEBI Name	Pyrenulic acid B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H36O2
Net Charge	0
Average Mass	380.572
Monoisotopic Mass	380.27153
SMILES	CC[C@@H](C)/C=C(\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/C26H36O2/c1-6-18(2)15-20(4)26-21(5)17-22-16-19(3)13-14-23(22)24(26)11-9-7-8-10-12-25(27)28/h7-13,15,17-18,22-24,26H,6,14,16H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+,20-15+/t18-,22+,23-,24+,26-/m1/s1
InChIKey	NPJNYFGRKDZAEC-IARGCXMMSA-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 B (CHEBI:202917) is a long-chain fatty acid (CHEBI:15904)

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

Manual Xrefs	Databases
78436932	ChemSpider