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CHEBI:199134 - Pyrenulic acid H

ChEBI IDCHEBI:199134
ChEBI NamePyrenulic acid H
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SubmitterMetaboLights
DownloadsMolfile
FormulaC26H36O5
Net Charge0
Average Mass428.569
Monoisotopic Mass428.25627
SMILESC=C1[C@H]([C@@H](C)CC)O[C@@H](/C=C/C=C/C(=O)O)[C@H](O)[C@@H]2[C@H]3CC=C(C)C[C@@H]3C=C(C)[C@]12O
InChIInChI=1S/C26H36O5/c1-6-16(3)25-18(5)26(30)17(4)14-19-13-15(2)11-12-20(19)23(26)24(29)21(31-25)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-25,29-30H,5-6,12-13H2,1-4H3,(H,27,28)/b9-7+,10-8+/t16-,19+,20-,21-,23-,24-,25-,26-/m0/s1
InChIKeyRNNQLHOUBURQQV-QWFBGHQASA-N
Species of MetaboliteComponentSourceComments
Pyrenulaspecies (ncbitaxon:2530106) - PubMed (24926891)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Pyrenulic acid H (CHEBI:199134) is a medium-chain fatty acid (CHEBI:59554)
IUPAC Name 
(2E,4E)-5-[(1R,2S,4S,5aS,7aS,11aS,11bS)-4-[(2S)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid
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