CHEBI:218724 - Mabetaetolide C

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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 C
ChEBI ID CHEBI:218724
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C57H101N9O16
Net Charge 0
Average Mass 1168.482
Monoisotopic Mass 1167.73663
InChI InChI=1S/C57H101N9O16/c1-13-16-17-18-19-20-21-22-37(69)28-44(70)58-39(25-31(4)5)50(74)59-38(23-24-45(71)72)49(73)66-48-36(12)82-57(81)47(35(11)15-3)65-54(78)43(30-68)63-51(75)40(26-32(6)7)60-53(77)42(29-67)62-52(76)41(27-33(8)9)61-55(79)46(34(10)14-2)64-56(48)80/h31-43,46-48,67-69H,13-30H2,1-12H3,(H,58,70)(H,59,74)(H,60,77)(H,61,79)(H,62,76)(H,63,75)(H,64,80)(H,65,78)(H,66,73)(H,71,72)/t34?,35?,36?,37-,38+,39-,40-,41-,42+,43+,46+,47-,48+/m0/s1
InChIKey QLBHHKHBJWIIDN-LZLHUAFVSA-N
SMILES O=C1OC([C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCC)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(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 C (CHEBI:218724) 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-hydroxydodecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Manual Xref Database
8733626 ChemSpider
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