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CHEBI:208130 - Boletocrocin E

ChEBI IDCHEBI:208130
ChEBI NameBoletocrocin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H30N2O8
Net Charge0
Average Mass486.521
Monoisotopic Mass486.20022
SMILESCC(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/C25H30N2O8/c1-18(2)23(25(34)35)27-21(29)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20(28)26-19(24(32)33)17-22(30)31/h3-16,18-19,23H,17H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)(H,34,35)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+/t19-,23-/m0/s1
InChIKeyTWBJULYXAIUUEZ-JPNMULMZSA-N
Species of MetaboliteComponentSourceComments
Crocinoboletus laetissimus (ncbitaxon:1522523) - DOI (10.1016/s0031-9422(98)00319-7)
ChEBI Ontology
Outgoing Relation(s)
Boletocrocin E (CHEBI:208130) is a aspartic acid derivative (CHEBI:22661)
IUPAC Name 
(2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-1-carboxy-2-methylpropyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid
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