CHEBI:202917 - Pyrenulic acid B

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ChEBI Name Pyrenulic acid B
ChEBI ID CHEBI:202917
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C26H36O2
Net Charge 0
Average Mass 380.572
Monoisotopic Mass 380.27153
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
SMILES O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1CC=C(C2)C)C)/C(=C/[C@@H](CC)C)/C
Metabolite of Species Details
Pyrenulaspecies (NCBI:txid2530106) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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 Xref Database
78436932 ChemSpider
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