EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:214815 - Quinoisobutyride A

ChEBI IDCHEBI:214815
ChEBI NameQuinoisobutyride A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H45N5O8
Net Charge0
Average Mass735.838
Monoisotopic Mass735.32681
SMILESCC(C)[C@H]1NC(=O)c2c1n(C(C)(C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1c2=O
InChIInChI=1S/C41H45N5O8/c1-23(2)33-34-32(37(50)44-33)35(48)27-13-8-9-14-30(27)46(34)41(3,4)40(54)43-28(21-25-16-18-26(47)19-17-25)38(51)45-20-10-15-31(45)36(49)42-29(39(52)53)22-24-11-6-5-7-12-24/h5-9,11-14,16-19,23,28-29,31,33,47H,10,15,20-22H2,1-4H3,(H,42,49)(H,43,54)(H,44,50)(H,52,53)/t28-,29+,31-,33-/m1/s1
InChIKeyFQAVXIODTPIIRT-RCANGYALSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/j.phytol.2020.01.022)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Quinoisobutyride A (CHEBI:214815) is a polypeptide (CHEBI:15841)
IUPAC Name 
(2S)-2-[[(2R)-1-[(2R)-2-[[2-[(3R)-1,9-dioxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-b]quinolin-4-yl]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid