CHEBI:226732 - Wbeta2222

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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 Wbeta2222
ChEBI ID CHEBI:226732
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H40N4O5
Net Charge 0
Average Mass 488.629
Monoisotopic Mass 488.29987
InChI InChI=1S/C26H40N4O5/c1-7-15(4)21-25(34)30-22(16(5)17(6)31)26(35)27-19(13-18-11-9-8-10-12-18)23(32)28-20(14(2)3)24(33)29-21/h8-12,14-17,19-22,31H,7,13H2,1-6H3,(H,27,35)(H,28,32)(H,29,33)(H,30,34)/t15-,16+,17+,19-,20-,21-,22-/m0/s1
InChIKey ZWHILRBVKJAMNY-FELOTHHLSA-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(C)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 Wbeta2222 (CHEBI:226732) is a oligopeptide (CHEBI:25676)
IUPAC Name
(3S,6S,9S,12S)-3-benzyl-9-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Manual Xref Database
24695824 ChemSpider
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