CHEBI:221823 - Wbeta2219

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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 Wbeta2219
ChEBI ID CHEBI:221823
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H42N4O5
Net Charge 0
Average Mass 502.656
Monoisotopic Mass 502.31552
InChI InChI=1S/C27H42N4O5/c1-7-15(3)21-25(34)30-22(16(4)8-2)26(35)31-23(17(5)18(6)32)27(36)28-20(24(33)29-21)14-19-12-10-9-11-13-19/h9-13,15-18,20-23,32H,7-8,14H2,1-6H3,(H,28,36)(H,29,33)(H,30,34)(H,31,35)/t15-,16-,17+,18+,20-,21-,22-,23-/m0/s1
InChIKey PCZVRCIZMAPKOI-HMHHHFJXSA-N
SMILES O=C1N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H]1[C@@H]([C@H](O)C)C)=O)[C@H](CC)C)[C@H](CC)C)CC2=CC=CC=C2
Metabolite of Species Details
Nonomuraea (NCBI:txid83681) 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 Wbeta2219 (CHEBI:221823) is a oligopeptide (CHEBI:25676)
IUPAC Name
(3S,6S,9S,12S)-3-benzyl-9,12-bis[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Manual Xref Database
24715886 ChemSpider
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