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CHEBI:219595 - Homocereulide

ChEBI IDCHEBI:219595
ChEBI NameHomocereulide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC58H98N6O18
Net Charge0
Average Mass1167.446
Monoisotopic Mass1166.69376
SMILESCC[C@H](C)C1OC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)C(C(C)C)NC1=O
InChIInChI=1S/C58H98N6O18/c1-22-34(18)46-52(70)64-43(31(12)13)58(76)79-39(24-27(4)5)48(66)60-36(20)54(72)81-44(32(14)15)50(68)62-41(29(8)9)56(74)77-38(23-26(2)3)47(65)59-35(19)53(71)80-45(33(16)17)51(69)63-42(30(10)11)57(75)78-40(25-28(6)7)49(67)61-37(21)55(73)82-46/h26-46H,22-25H2,1-21H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?/m0/s1
InChIKeyCFCIXEUIPLBOOH-SORGKVSXSA-N
Species of MetaboliteComponentSourceComments
Bacillus cereus (ncbitaxon:1396) - DOI (10.1246/cl.1995.791)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Homocereulide (CHEBI:219595) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
12-[(2S)-butan-2-yl]-3,15,27-trimethyl-6,18,30-tris(2-methylpropyl)-9,21,24,33,36-penta(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
78445205ChemSpider