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CHEBI:205240 - Scopularide A

ChEBI IDCHEBI:205240
ChEBI NameScopularide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H57N5O7
Net Charge0
Average Mass671.880
Monoisotopic Mass671.42580
SMILESCCCCCCC(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/C36H57N5O7/c1-8-9-10-12-15-24(6)29-20-30(42)37-21-31(43)41-32(23(4)5)35(46)39-27(18-22(2)3)34(45)38-25(7)33(44)40-28(36(47)48-29)19-26-16-13-11-14-17-26/h11,13-14,16-17,22-25,27-29,32H,8-10,12,15,18-21H2,1-7H3,(H,37,42)(H,38,45)(H,39,46)(H,40,44)(H,41,43)/t24?,25-,27+,28-,29-,32-/m0/s1
InChIKeyHQEBGENSMXBRMP-YZURKTGCSA-N
Species of MetaboliteComponentSourceComments
Scopulariopsis brevicaulis (ncbitaxon:561152) - PubMed (18412398)
Nigrospora (ncbitaxon:114230) - PubMed (27489998)
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 A (CHEBI:205240) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Names 
(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-octan-2-yl-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Manual XrefsDatabases
24713067ChemSpider
58197185ChemSpider