EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:215165 - Pyrenulic acid I

Default Structure
ChEBI IDCHEBI:215165
ChEBI NamePyrenulic acid I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H36O7
Net Charge0
Average Mass460.567
Monoisotopic Mass460.24610
SMILESCC1=CC[C@@H]2[C@@H](C1)[C@@H]1O[C@]1(C)[C@H]1[C@]3(C)OCC[C@@H](C)[C@H]3O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@]12O
InChIInChI=1S/C26H36O7/c1-14-9-10-17-16(13-14)22-25(4,33-22)23-24(3)21(15(2)11-12-31-24)32-18(20(29)26(17,23)30)7-5-6-8-19(27)28/h5-9,15-18,20-23,29-30H,10-13H2,1-4H3,(H,27,28)/b7-5+,8-6+/t15-,16-,17-,18-,20-,21-,22+,23-,24-,25+,26+/m1/s1
InChIKeyIMBCJIVTDCKBCY-JYNMXDDLSA-N
Species of MetaboliteComponentSourceComments
Pyrenulaspecies (ncbitaxon:2530106) - DOI (10.1016/j.phytol.2018.05.020)
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 I (CHEBI:215165) is a medium-chain fatty acid (CHEBI:59554)
IUPAC Name 
(2E,4E)-5-[(1R,2R,4S,5R,10R,11R,12R,13R,15R,16R,20S)-11,12-dihydroxy-2,7,16,20-tetramethyl-3,14,19-trioxapentacyclo[9.9.0.02,4.05,10.015,20]icos-7-en-13-yl]penta-2,4-dienoic acid