EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:212530 - MS-681a

ChEBI IDCHEBI:212530
ChEBI NameMS-681a
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC61H91N13O9
Net Charge0
Average Mass1150.481
Monoisotopic Mass1149.70627
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](Cc1cc2ccccc2n1)C(=O)N[C@@](C)(CC)C(=O)N[C@H](CNCCCNCCCCN)Cc1ccccc1
InChIInChI=1S/C61H91N13O9/c1-11-60(9,72-51(77)40(3)66-54(80)58(5,6)74-55(81)59(7,8)71-52(78)48(67-41(4)75)35-43-26-17-14-18-27-43)56(82)65-39-50(76)70-49(37-45-36-44-28-19-20-29-47(44)68-45)53(79)73-61(10,12-2)57(83)69-46(34-42-24-15-13-16-25-42)38-64-33-23-32-63-31-22-21-30-62/h13-20,24-29,36,40,46,48-49,63-64,68H,11-12,21-23,30-35,37-39,62H2,1-10H3,(H,65,82)(H,66,80)(H,67,75)(H,69,83)(H,70,76)(H,71,78)(H,72,77)(H,73,79)(H,74,81)/t40-,46-,48-,49-,60-,61-/m0/s1
InChIKeyXROULLGPIICIMZ-FLPIZXBZSA-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-681a (CHEBI:212530) 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]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methylbutanamide
Manual XrefsDatabases
8709695ChemSpider