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CHEBI:202788 - MS-681c

ChEBI IDCHEBI:202788
ChEBI NameMS-681c
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC62H93N13O9
Net Charge0
Average Mass1164.508
Monoisotopic Mass1163.72192
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](Cc1cc2ccccc2n1)C(=O)N[C@@](C)(CC)C(=O)N[C@H](CNCCCNCCCCN)Cc1ccccc1
InChIInChI=1S/C62H93N13O9/c1-11-60(8,72-52(78)41(4)67-55(81)59(6,7)75-58(84)62(10,13-3)74-53(79)49(68-42(5)76)36-44-27-18-15-19-28-44)56(82)66-40-51(77)71-50(38-46-37-45-29-20-21-30-48(45)69-46)54(80)73-61(9,12-2)57(83)70-47(35-43-25-16-14-17-26-43)39-65-34-24-33-64-32-23-22-31-63/h14-21,25-30,37,41,47,49-50,64-65,69H,11-13,22-24,31-36,38-40,63H2,1-10H3,(H,66,82)(H,67,81)(H,68,76)(H,70,83)(H,71,77)(H,72,78)(H,73,80)(H,74,79)(H,75,84)/t41-,47-,49-,50-,60-,61-,62-/m0/s1
InChIKeyUGMHCWOMXQERGD-RYIIJKALSA-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-681c (CHEBI:202788) 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]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methylbutanamide
Manual XrefsDatabases
9019202ChemSpider