CHEBI:217817 - Rubrumline C

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Rubrumline C
ChEBI ID CHEBI:217817
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H33N3O5
Net Charge 0
Average Mass 467.566
Monoisotopic Mass 467.24202
InChI InChI=1S/C26H33N3O5/c1-8-25(4,5)22-18(13-20-24(32)27-14(2)23(31)29-20)17-11-16(9-10-19(17)28-22)12-21(26(6,7)33)34-15(3)30/h8-11,13-14,21,28,33H,1,12H2,2-7H3,(H,27,32)(H,29,31)/b20-13-/t14-,21-/m0/s1
InChIKey VESAPIJMLQTAHA-SCICNIQYSA-N
SMILES O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)C[C@H](OC(=O)C)C(O)(C)C)NC2C(C=C)(C)C)C
Metabolite of Species Details
Aspergillus ruber (NCBI:txid396024) See: PubMed
ChEBI Ontology
Outgoing Rubrumline C (CHEBI:217817) has functional parent α-amino acid (CHEBI:33704)
Rubrumline C (CHEBI:217817) is a organonitrogen compound (CHEBI:35352)
Rubrumline C (CHEBI:217817) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(2S)-3-hydroxy-3-methyl-1-[2-(2-methylbut-3-en-2-yl)-3-[(Z)-[(5S)-5-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-1H-indol-5-yl]butan-2-yl] acetate
Manual Xref Database
40256782 ChemSpider
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