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CHEBI:217174 - Mabetaetolide B

ChEBI IDCHEBI:217174
ChEBI NameMabetaetolide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H99N9O16
Net Charge0
Average Mass1154.455
Monoisotopic Mass1153.72098
SMILESCCCCCCCC[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)CC)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)CC)C(=O)OC1C
InChIInChI=1S/C56H99N9O16/c1-13-16-17-18-19-20-21-36(68)27-43(69)57-38(24-30(4)5)49(73)58-37(22-23-44(70)71)48(72)65-47-35(12)81-56(80)46(34(11)15-3)64-53(77)42(29-67)62-50(74)39(25-31(6)7)59-52(76)41(28-66)61-51(75)40(26-32(8)9)60-54(78)45(33(10)14-2)63-55(47)79/h30-42,45-47,66-68H,13-29H2,1-12H3,(H,57,69)(H,58,73)(H,59,76)(H,60,78)(H,61,75)(H,62,74)(H,63,79)(H,64,77)(H,65,72)(H,70,71)/t33?,34?,35?,36-,37+,38-,39-,40-,41+,42+,45+,46-,47+/m0/s1
InChIKeyDTEBAJZTWHMPEF-ZYLPFPQOSA-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 B (CHEBI:217174) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4R)-5-[[(3S,6R,9S,12R,15S,18R,21R)-3,18-di(butan-2-yl)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxyundecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
8781624ChemSpider