EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:221513 - Scopularide B

ChEBI IDCHEBI:221513
ChEBI NameScopularide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H61N5O7
Net Charge0
Average Mass699.934
Monoisotopic Mass699.45710
SMILESCCCCCCCCC(C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C38H61N5O7/c1-8-9-10-11-12-14-17-26(6)31-22-32(44)39-23-33(45)43-34(25(4)5)37(48)41-29(20-24(2)3)36(47)40-27(7)35(46)42-30(38(49)50-31)21-28-18-15-13-16-19-28/h13,15-16,18-19,24-27,29-31,34H,8-12,14,17,20-23H2,1-7H3,(H,39,44)(H,40,47)(H,41,48)(H,42,46)(H,43,45)/t26?,27-,29+,30-,31-,34-/m0/s1
InChIKeyRALTUMFCLLNZRF-ZWQOBNLXSA-N
Species of MetaboliteComponentSourceComments
Scopulariopsis brevicaulis (ncbitaxon:561152) - PubMed (18412398)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Scopularide B (CHEBI:221513) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S,6S,9R,12S,19S)-3-benzyl-19-decan-2-yl-6-methyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone