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CHEBI:207519 - Boletocrocin B

ChEBI IDCHEBI:207519
ChEBI NameBoletocrocin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H33N3O7
Net Charge0
Average Mass499.564
Monoisotopic Mass499.23185
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(N)=O)C(=O)O)C(=O)O
InChIInChI=1S/C26H33N3O7/c1-3-19(2)24(26(35)36)29-23(32)17-15-13-11-9-7-5-4-6-8-10-12-14-16-22(31)28-20(25(33)34)18-21(27)30/h4-17,19-20,24H,3,18H2,1-2H3,(H2,27,30)(H,28,31)(H,29,32)(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
InChIKeyWMLBQOCWBZNSJH-GHHGTSARSA-N
Species of MetaboliteComponentSourceComments
Crocinoboletus laetissimus (ncbitaxon:1522523) - DOI (10.1016/s0031-9422(98)00319-7)
ChEBI Ontology
Outgoing Relation(s)
Boletocrocin B (CHEBI:207519) is a isoleucine derivative (CHEBI:24899)
IUPAC Name 
(2S,3S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]-3-methylpentanoic acid
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