CHEBI:202007 - Tasiamide B

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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 Tasiamide B
ChEBI ID CHEBI:202007
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000150540972
Download Molfile XML SDF
Formula C50H74N8O12
Net Charge 0
Average Mass 979.186
Monoisotopic Mass 978.54262
InChI InChI=1S/C50H74N8O12/c1-29(2)25-36(45(64)52-31(5)47(66)57(8)39(27-34-19-14-11-15-20-34)48(67)58-24-16-21-38(58)50(69)70-9)53-42(62)28-40(60)35(26-33-17-12-10-13-18-33)54-46(65)37(22-23-41(51)61)56(7)49(68)43(30(3)4)55-44(63)32(6)59/h10-15,17-20,29-32,35-40,43,59-60H,16,21-28H2,1-9H3,(H2,51,61)(H,52,64)(H,53,62)(H,54,65)(H,55,63)/t31-,32-,35-,36-,37-,38-,39-,40-,43-/m0/s1
InChIKey WFMVRFNXMBGKEW-BGGOGDBVSA-N
SMILES O=C(OC)[C@H]1N(C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)CCC(=O)N)CC2=CC=CC=C2)CC(C)C)C)C)CC3=CC=CC=C3)CCC1
Metabolite of Species Details
Symploca (NCBI:txid105591) 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 )
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ChEBI Ontology
Outgoing Tasiamide B (CHEBI:202007) is a peptide (CHEBI:16670)
IUPAC Name
methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Manual Xref Database
9106318 ChemSpider
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