CHEBI:204578 - Echinoserine

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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 Echinoserine
ChEBI ID CHEBI:204578
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C51H68N12O14S2
Net Charge 0
Average Mass 1137.300
Monoisotopic Mass 1136.44194
InChI InChI=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
InChIKey IZAHRQDCJNCMKL-RQLJINDISA-N
SMILES S(C(SC)C(N(C(=O)[C@@H](NC(=O)[C@H](NC(=O)C1=NC=2C(=CC=CC2)N=C1)CO)C)C)C(=O)N([C@H](C(=O)O)C(C)C)C)CC(N(C(=O)[C@@H](NC(=O)[C@H](NC(=O)C3=NC=4C(=CC=CC4)N=C3)CO)C)C)C(=O)N([C@H](C(=O)O)C(C)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) 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 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 Xref Database
78444997 ChemSpider
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