CHEBI:198516 - Mabetaetolide A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Mabetaetolide A
ChEBI ID CHEBI:198516
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C55H97N9O16
Net Charge 0
Average Mass 1140.428
Monoisotopic Mass 1139.70533
InChI InChI=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
InChIKey JAYJEXYYCNLGOQ-FFHBUIIJSA-N
SMILES O=C1OC(C(NC(=O)C(NC(=O)C(NC(=O)C[C@H](O)CCCCCCC)CC(C)C)CCC(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(NC(C(NC(C(NC1C(CC)C)=O)CO)=O)CC(C)C)=O)CO)CC(C)C)C(CC)C)C
Metabolite of Species Details
Pseudomonasspecies (NCBI:txid306) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Manual Xref Database
78445484 ChemSpider
View more database links