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CHEBI:204578 - Echinoserine

ChEBI IDCHEBI:204578
ChEBI NameEchinoserine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H68N12O14S2
Net Charge0
Average Mass1137.309
Monoisotopic Mass1136.44194
SMILESCSC(SCC(C(=O)N(C)[C@H](C(=O)O)C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)c1cnc2ccccc2n1)C(C(=O)N(C)[C@H](C(=O)O)C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C51H68N12O14S2/c1-25(2)38(49(74)75)61(8)47(72)37(60(7)45(70)27(5)54-43(68)35(22-64)58-41(66)33-20-52-29-16-12-14-18-31(29)56-33)24-79-51(78-11)40(48(73)62(9)39(26(3)4)50(76)77)63(10)46(71)28(6)55-44(69)36(23-65)59-42(67)34-21-53-30-17-13-15-19-32(30)57-34/h12-21,25-28,35-40,51,64-65H,22-24H2,1-11H3,(H,54,68)(H,55,69)(H,58,66)(H,59,67)(H,74,75)(H,76,77)/t27-,28-,35+,36+,37?,38-,39-,40?,51?/m0/s1
InChIKeyIZAHRQDCJNCMKL-RQLJINDISA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (7649858)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Echinoserine (CHEBI:204578) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-2-[[3-[3-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methylamino]-1-methylsulanyl-3-oxopropyl]sulanyl-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methylamino]propanoyl]-methylamino]-3-methylbutanoic acid
Manual XrefsDatabases
78444997ChemSpider