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CHEBI:204238 - MS-681d

ChEBI IDCHEBI:204238
ChEBI NameMS-681d
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H92N12O9
Net Charge0
Average Mass1125.471
Monoisotopic Mass1124.71102
SMILESCC[C@](C)(NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@](C)(CC)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/C60H92N12O9/c1-11-58(8,69-50(75)41(4)65-53(78)57(6,7)72-56(81)60(10,13-3)71-51(76)47(66-42(5)73)37-44-28-19-15-20-29-44)54(79)64-40-49(74)68-48(38-45-30-21-16-22-31-45)52(77)70-59(9,12-2)55(80)67-46(36-43-26-17-14-18-27-43)39-63-35-25-34-62-33-24-23-32-61/h14-22,26-31,41,46-48,62-63H,11-13,23-25,32-40,61H2,1-10H3,(H,64,79)(H,65,78)(H,66,73)(H,67,80)(H,68,74)(H,69,75)(H,70,77)(H,71,76)(H,72,81)/t41-,46-,47-,48-,58-,59-,60-/m0/s1
InChIKeyRNBLAEPFMPJRIZ-JCXXQLBHSA-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-681d (CHEBI:204238) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylbutanoyl]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
8900266ChemSpider