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CHEBI:210421 - Boletocrocin C

ChEBI IDCHEBI:210421
ChEBI NameBoletocrocin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H28N2O8
Net Charge0
Average Mass448.472
Monoisotopic Mass448.18457
SMILESCC[C@H](C)[C@H](NC(=O)/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/C22H28N2O8/c1-3-15(2)20(22(31)32)24-18(26)13-11-9-7-5-4-6-8-10-12-17(25)23-16(21(29)30)14-19(27)28/h4-13,15-16,20H,3,14H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)(H,31,32)/b5-4+,8-6+,9-7+,12-10+,13-11+/t15-,16-,20-/m0/s1
InChIKeyYTWNEOFIUIUJTG-PVVCQKLLSA-N
Species of MetaboliteComponentSourceComments
Crocinoboletus laetissimus (ncbitaxon:1522523) - DOI (10.1016/s0031-9422(98)00319-7)
ChEBI Ontology
Outgoing Relation(s)
Boletocrocin C (CHEBI:210421) is a isoleucine derivative (CHEBI:24899)
IUPAC Name 
(2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid
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78437420ChemSpider