EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:212890 - Bouillonamide A

ChEBI IDCHEBI:212890
ChEBI NameBouillonamide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H67N5O8
Net Charge0
Average Mass818.069
Monoisotopic Mass817.49896
SMILESCCC1CC(C)CC(=O)N(C)C=CCCC(C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C46H67N5O8/c1-11-36-26-31(4)27-39(53)48(7)25-19-18-20-32(5)42(54)47-40(30(2)3)44(56)49(8)37(28-34-21-14-12-15-22-34)43(55)51(10)41(33(6)52)45(57)50(9)38(46(58)59-36)29-35-23-16-13-17-24-35/h12-17,19,21-25,30-33,36-38,40-41,52H,11,18,20,26-29H2,1-10H3,(H,47,54)/t31?,32?,33?,36?,37-,38-,40-,41-/m0/s1
InChIKeyLJNGIVUAMWQJIA-WDZYBAFLSA-N
Species of MetaboliteComponentSourceComments
Moorena bouillonii (ncbitaxon:207920) - PubMed (23966034)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Bouillonamide A (CHEBI:212890) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6S,9S,12S)-3,9-dibenzyl-25-ethyl-6-(1-hydroxyethyl)-4,7,10,15,20,23-hexamethyl-12-propan-2-yl-1-oxa-4,7,10,13,20-pentazacyclopentacos-18-ene-2,5,8,11,14,21-hexone