CHEBI:202404 - Mabetaetolide E

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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 E
ChEBI ID CHEBI:202404
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H93N9O16
Net Charge 0
Average Mass 1112.374
Monoisotopic Mass 1111.67403
InChI InChI=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
InChIKey GUMIALLQHODSIG-AQCLPQFOSA-N
SMILES O=C1OC([C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCC)CC(C)C)CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(N[C@H](C(N[C@@H](C(N[C@H]1C(C)C)=O)CO)=O)CC(C)C)=O)CO)CC(C)C)C(C)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 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 Xref Database
8947867 ChemSpider
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