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CHEBI:202404 - Mabetaetolide E

ChEBI IDCHEBI:202404
ChEBI NameMabetaetolide E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H93N9O16
Net Charge0
Average Mass1112.374
Monoisotopic Mass1111.67403
SMILESCCCCCCC[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)OC1C
InChIInChI=1S/C53H93N9O16/c1-13-14-15-16-17-18-33(65)24-40(66)54-35(21-27(2)3)46(70)55-34(19-20-41(67)68)45(69)62-44-32(12)78-53(77)43(31(10)11)61-50(74)39(26-64)59-47(71)36(22-28(4)5)56-49(73)38(25-63)58-48(72)37(23-29(6)7)57-51(75)42(30(8)9)60-52(44)76/h27-39,42-44,63-65H,13-26H2,1-12H3,(H,54,66)(H,55,70)(H,56,73)(H,57,75)(H,58,72)(H,59,71)(H,60,76)(H,61,74)(H,62,69)(H,67,68)/t32?,33-,34+,35-,36-,37-,38+,39+,42+,43-,44+/m0/s1
InChIKeyGUMIALLQHODSIG-AQCLPQFOSA-N
Species of MetaboliteComponentSourceComments
Pseudomonasspecies (ncbitaxon:306) - PubMed (9157190)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Mabetaetolide E (CHEBI:202404) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4R)-5-[[(3S,6R,9S,12R,15S,18R,21R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-di(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
8947867ChemSpider