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CHEBI:199991 - Mycenaaurin A

ChEBI IDCHEBI:199991
ChEBI NameMycenaaurin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H48N2O10
Net Charge0
Average Mass668.784
Monoisotopic Mass668.33090
SMILESCC(=O)N[C@@H](CCO[C@H](C)C/C=C/CC[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/C=C/c1cc(O)c(CC[C@H](N)C(=O)O)c(=O)o1)C(=O)O
InChIInChI=1S/C36H48N2O10/c1-26(47-24-23-32(35(44)45)38-27(2)39)17-13-12-15-19-28(40)18-14-10-8-6-4-3-5-7-9-11-16-20-29-25-33(41)30(36(46)48-29)21-22-31(37)34(42)43/h3-14,16,20,25-26,28,31-32,40-41H,15,17-19,21-24,37H2,1-2H3,(H,38,39)(H,42,43)(H,44,45)/b4-3+,7-5+,8-6+,11-9+,13-12+,14-10+,20-16+/t26-,28+,31+,32+/m1/s1
InChIKeyNHHXOQXQYBQILS-RBVSEJCNSA-N
Species of MetaboliteComponentSourceComments
Mycena aurantiomarginata (ncbitaxon:230803) - PubMed (20617819)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Mycenaaurin A (CHEBI:199991) is a N-acyl-L-amino acid (CHEBI:21644)
IUPAC Name 
(2S)-4-[6-[(1E,3E,5E,7E,9E,11E,14R,17E,20R)-20-[(3S)-3-acetamido-3-carboxypropoxy]-14-hydroxyhenicosa-1,3,5,7,9,11,17-heptaenyl]-4-hydroxy-2-oxopyran-3-yl]-2-aminobutanoic acid
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