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CHEBI:204213 - Mabetaetolide D

ChEBI IDCHEBI:204213
ChEBI NameMabetaetolide D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H97N9O16
Net Charge0
Average Mass1140.428
Monoisotopic Mass1139.70533
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)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](CC(C)C)C(=O)OC1C
InChIInChI=1S/C55H97N9O16/c1-13-15-16-17-18-19-35(67)26-43(68)56-37(22-29(3)4)48(72)57-36(20-21-44(69)70)47(71)64-46-34(12)80-55(79)40(25-32(9)10)60-52(76)42(28-66)62-49(73)38(23-30(5)6)58-51(75)41(27-65)61-50(74)39(24-31(7)8)59-53(77)45(33(11)14-2)63-54(46)78/h29-42,45-46,65-67H,13-28H2,1-12H3,(H,56,68)(H,57,72)(H,58,75)(H,59,77)(H,60,76)(H,61,74)(H,62,73)(H,63,78)(H,64,71)(H,69,70)/t33?,34?,35-,36+,37-,38-,39-,40-,41+,42+,45+,46+/m0/s1
InChIKeyIFZPMYRVFZFPEF-BHIPKSDRSA-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 D (CHEBI:204213) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4R)-5-[[(3S,6R,9S,12R,15S,18R,21R)-18-butan-2-yl-6,12-bis(hydroxymethyl)-22-methyl-3,9,15-tris(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-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
8853097ChemSpider