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CHEBI:197894 - Allobeauvericin B

ChEBI IDCHEBI:197894
ChEBI NameAllobeauvericin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H61N3O9
Net Charge0
Average Mass812.017
Monoisotopic Mass811.44078
SMILESCC[C@@H](C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C47H61N3O9/c1-10-31(5)40-43(52)49(8)36(27-33-21-15-12-16-22-33)45(54)57-39(30(3)4)42(51)48(7)37(28-34-23-17-13-18-24-34)46(55)58-41(32(6)11-2)44(53)50(9)38(47(56)59-40)29-35-25-19-14-20-26-35/h12-26,30-32,36-41H,10-11,27-29H2,1-9H3/t31-,32-,36+,37+,38+,39-,40-,41-/m1/s1
InChIKeyPVURPIBDNQIDSO-SFWGZFQISA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - DOI (10.1016/s0040-4020(02)00294-6)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Allobeauvericin B (CHEBI:197894) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-bis[(2R)-butan-2-yl]-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Manual XrefsDatabases
9322298ChemSpider