CHEBI:223292 - N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-methyldodecanamide

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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 N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-methyldodecanamide
ChEBI ID CHEBI:223292
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H67N11O12
Net Charge 0
Average Mass 906.052
Monoisotopic Mass 905.49707
InChI InChI=1S/C41H67N11O12/c1-23(2)12-10-8-6-5-7-9-11-13-33(56)52-35(25(4)53)40(62)45-20-34(57)47-24(3)36(58)51-30-21-64-41(63)28(15-17-32(43)55)49-37(59)27(14-16-31(42)54)48-38(60)29(50-39(30)61)18-26-19-44-22-46-26/h19,22-25,27-30,35,53H,5-18,20-21H2,1-4H3,(H2,42,54)(H2,43,55)(H,44,46)(H,45,62)(H,47,57)(H,48,60)(H,49,59)(H,50,61)(H,51,58)(H,52,56)/t24-,25+,27-,28-,29-,30-,35-/m0/s1
InChIKey GIRIPBPYVQTCFF-MOIAAXNJSA-N
SMILES O=C1OC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CCCCCCCCCC(C)C)[C@H](O)C)C)C(=O)N[C@@H](CC=2NC=NC2)C(N[C@H](C(N[C@H]1CCC(=O)N)=O)CCC(=O)N)=O
Metabolite of Species Details
Bacillus (NCBI:txid1386) 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 N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-methyldodecanamide (CHEBI:223292) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(2S,3R)-1-[[2-[[(2S)-1-[[(3S,6S,9S,12S)-3,6-bis(3-amino-3-oxopropyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-methyldodecanamide
Manual Xref Database
8709153 ChemSpider
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