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CHEBI:198516 - Mabetaetolide A

ChEBI IDCHEBI:198516
ChEBI NameMabetaetolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H97N9O16
Net Charge0
Average Mass1140.428
Monoisotopic Mass1139.70533
SMILESCCCCCCC[C@@H](O)CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC1C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)OC1C
InChIInChI=1S/C55H97N9O16/c1-13-16-17-18-19-20-35(67)26-42(68)56-37(23-29(4)5)48(72)57-36(21-22-43(69)70)47(71)64-46-34(12)80-55(79)45(33(11)15-3)63-52(76)41(28-66)61-49(73)38(24-30(6)7)58-51(75)40(27-65)60-50(74)39(25-31(8)9)59-53(77)44(32(10)14-2)62-54(46)78/h29-41,44-46,65-67H,13-28H2,1-12H3,(H,56,68)(H,57,72)(H,58,75)(H,59,77)(H,60,74)(H,61,73)(H,62,78)(H,63,76)(H,64,71)(H,69,70)/t32?,33?,34?,35-,36?,37?,38?,39?,40?,41?,44?,45?,46?/m1/s1
InChIKeyJAYJEXYYCNLGOQ-FFHBUIIJSA-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 A (CHEBI:198516) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
5-[[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-[[2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
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