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CHEBI:199078 - Cereulide

ChEBI IDCHEBI:199078
ChEBI NameCereulide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H96N6O18
Net Charge0
Average Mass1153.419
Monoisotopic Mass1152.67811
SMILESCC(C)C[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C57H96N6O18/c1-25(2)22-37-46(64)58-34(19)52(70)79-44(32(15)16)50(68)62-41(29(9)10)56(74)77-39(24-27(5)6)48(66)60-36(21)54(72)81-45(33(17)18)51(69)63-42(30(11)12)57(75)78-38(23-26(3)4)47(65)59-35(20)53(71)80-43(31(13)14)49(67)61-40(28(7)8)55(73)76-37/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t34-,35-,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+/m1/s1
InChIKeyJWWAHGUHYLWQCQ-SEYKDLDKSA-N
Species of MetaboliteComponentSourceComments
Bacillus cereus (ncbitaxon:1396) - DOI (10.1016/0378-1097(95)00119-p)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cereulide (CHEBI:199078) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,18,30-tris(2-methylpropyl)-9,12,21,24,33,36-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
Manual XrefsDatabases
8232646ChemSpider