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CHEBI:209078 - Boletocrocin A

ChEBI IDCHEBI:209078
ChEBI NameBoletocrocin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H32N2O8
Net Charge0
Average Mass500.548
Monoisotopic Mass500.21587
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C26H32N2O8/c1-3-19(2)24(26(35)36)28-22(30)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(29)27-20(25(33)34)18-23(31)32/h4-17,19-20,24H,3,18H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,35,36)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t19-,20-,24-/m0/s1
InChIKeyOTBWMESMPGYGIA-GHHGTSARSA-N
Species of MetaboliteComponentSourceComments
Crocinoboletus laetissimus (ncbitaxon:1522523) - DOI (10.1016/s0031-9422(98)00319-7)
ChEBI Ontology
Outgoing Relation(s)
Boletocrocin A (CHEBI:209078) is a isoleucine derivative (CHEBI:24899)
IUPAC Name 
(2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid
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78437381ChemSpider