CHEBI:204238 - MS-681d

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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-681d
ChEBI ID CHEBI:204238
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C60H92N12O9
Net Charge 0
Average Mass 1125.471
Monoisotopic Mass 1124.71102
InChI InChI=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
InChIKey RNBLAEPFMPJRIZ-JCXXQLBHSA-N
SMILES O=C(NC(C(=O)N[C@H](C(=O)N[C@](C(=O)NCC(=O)N[C@H](C(=O)N[C@](C(=O)N[C@H](CNCCCNCCCCN)CC1=CC=CC=C1)(CC)C)CC2=CC=CC=C2)(CC)C)C)(C)C)[C@@](NC(=O)[C@@H](NC(=O)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-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 Xref Database
8900266 ChemSpider
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