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CHEBI:205228 - MS-681b

ChEBI IDCHEBI:205228
ChEBI NameMS-681b
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC59H90N12O9
Net Charge0
Average Mass1111.444
Monoisotopic Mass1110.69537
SMILESCC[C@](C)(NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(CC)C(=O)N[C@H](CNCCCNCCCCN)Cc1ccccc1
InChIInChI=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
InChIKeyVZDJIKIRSZPOGN-MRQLTWONSA-N
Species of MetaboliteComponentSourceComments
Myrothecium (ncbitaxon:5531) - PubMed (9510904)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
8924057ChemSpider