EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:187729 - Jubanine B

ChEBI IDCHEBI:187729
ChEBI NameJubanine B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H47N5O6
Net Charge0
Average Mass729.878
Monoisotopic Mass729.35263
SMILESCOc1ccc2cc1/C=C/NC(=O)C(Cc1ccccc1)NC(=O)C1C(CCN1C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)N(C)C)O2
InChIInChI=1S/C43H47N5O6/c1-47(2)36(27-31-17-11-6-12-18-31)41(50)46-35(26-30-15-9-5-10-16-30)43(52)48-24-22-38-39(48)42(51)45-34(25-29-13-7-4-8-14-29)40(49)44-23-21-32-28-33(54-38)19-20-37(32)53-3/h4-21,23,28,34-36,38-39H,22,24-27H2,1-3H3,(H,44,49)(H,45,51)(H,46,50)/b23-21+
InChIKeyFJSKSYVNULWVAZ-XTQSDGFTSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Jubanine B (CHEBI:187729) is a oligopeptide (CHEBI:25676)
IUPAC Name 
N-[1-[(13E)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-phenylpropanamide
Manual XrefsDatabases
35013161ChemSpider
HMDB0030206HMDB