CHEBI:205228 - MS-681b

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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 MS-681b
ChEBI ID CHEBI:205228
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C59H90N12O9
Net Charge 0
Average Mass 1111.444
Monoisotopic Mass 1110.69537
InChI InChI=1S/C59H90N12O9/c1-11-58(9,69-49(74)40(3)64-52(77)56(5,6)71-53(78)57(7,8)68-50(75)46(65-41(4)72)36-43-27-18-14-19-28-43)54(79)63-39-48(73)67-47(37-44-29-20-15-21-30-44)51(76)70-59(10,12-2)55(80)66-45(35-42-25-16-13-17-26-42)38-62-34-24-33-61-32-23-22-31-60/h13-21,25-30,40,45-47,61-62H,11-12,22-24,31-39,60H2,1-10H3,(H,63,79)(H,64,77)(H,65,72)(H,66,80)(H,67,73)(H,68,75)(H,69,74)(H,70,76)(H,71,78)/t40-,45-,46-,47-,58-,59-/m0/s1
InChIKey VZDJIKIRSZPOGN-MRQLTWONSA-N
SMILES O=C(N[C@H](CNCCCNCCCCN)CC1=CC=CC=C1)[C@@](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@](NC(=O)[C@@H](NC(=O)C(NC(=O)C(NC(=O)[C@@H](NC(=O)C)CC2=CC=CC=C2)(C)C)(C)C)C)(CC)C)CC3=CC=CC=C3)(CC)C
Metabolite of Species Details
Myrothecium (NCBI:txid5531) 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 MS-681b (CHEBI:205228) is a oligopeptide (CHEBI:25676)
IUPAC Name
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-(4-aminobutylamino)propylamino]-3-phenylpropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-methylbutanamide
Manual Xref Database
8924057 ChemSpider
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