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CHEBI:218828 - Crocacin

ChEBI IDCHEBI:218828
ChEBI NameCrocacin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC31H42N2O6
Net Charge0
Average Mass538.685
Monoisotopic Mass538.30429
SMILESCOC(=O)CNC(=O)/C=C\C/C=C\NC(=O)/C=C(C)/C=C/C(C)C(OC)C(C)C(/C=C/c1ccccc1)OC
InChIInChI=1S/C31H42N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-21,24-25,27,31H,8,22H2,1-6H3,(H,32,35)(H,33,34)/b15-11-,17-16+,19-18+,20-12-,23-21+
InChIKeyXHTUDGVBJDVOEZ-WKRSYQPHSA-N
Species of MetaboliteComponentSourceComments
Chondromyces crocatus (ncbitaxon:52) - PubMed (7928673)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Crocacin (CHEBI:218828) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
methyl 2-[[(2Z,5Z)-6-[[(2E,4E,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate
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8500423ChemSpider