CHEBI:205693 - JBIR-31

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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 JBIR-31
ChEBI ID CHEBI:205693
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H39N3O3
Net Charge 0
Average Mass 453.627
Monoisotopic Mass 453.29914
InChI InChI=1S/C27H39N3O3/c1-8-27(6,13-9-10-16(2)3)20-11-12-21-22-19(25(32)29-23(20)22)14-18(15-31)28-26(33)24(17(4)5)30(21)7/h8,10-12,17-19,24,31H,1,9,13-15H2,2-7H3,(H,28,33)(H,29,32)/t18-,19+,24-,27?/m0/s1
InChIKey VMRJSCCTMLTVII-GFVQWLNCSA-N
SMILES O=C1N[C@@H](C[C@H]2C(=O)NC=3C2=C(N([C@H]1C(C)C)C)C=CC3C(C=C)(CCC=C(C)C)C)CO
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing JBIR-31 (CHEBI:205693) is a monoterpenoid (CHEBI:25409)
IUPAC Name
(1R,10S,13S)-5-(3,7-dimethylocta-1,6-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione
Manual Xref Database
78441941 ChemSpider
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