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CHEBI:209858 - Thaxteramide B1

ChEBI IDCHEBI:209858
ChEBI NameThaxteramide B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H59N7O12
Net Charge0
Average Mass890.004
Monoisotopic Mass889.42217
SMILESCOc1ccc(C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CC(N)C(C)CC=Cc2ccccc2)C(C)O)C(=O)NCC(=O)NCCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIInChI=1S/C45H59N7O12/c1-27(8-7-11-29-9-5-4-6-10-29)34(46)24-39(57)50-37(26-53)43(60)52-41(28(2)54)44(61)51-35(22-31-14-18-33(64-3)19-15-31)42(59)48-25-40(58)47-21-20-38(56)49-36(45(62)63)23-30-12-16-32(55)17-13-30/h4-7,9-19,27-28,34-37,41,53-55H,8,20-26,46H2,1-3H3,(H,47,58)(H,48,59)(H,49,56)(H,50,57)(H,51,61)(H,52,60)(H,62,63)/t27?,28?,34?,35-,36-,37-,41+/m1/s1
InChIKeyQWQKYQBPIBBPHE-PZGIPZISSA-N
Species of MetaboliteComponentSourceComments
Jahnella thaxteri (ncbitaxon:889265) - PubMed (31184172)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Thaxteramide B1 (CHEBI:209858) is a peptide (CHEBI:16670)
IUPAC Name 
(2R)-2-[3-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(3-amino-4-methyl-7-phenylhept-6-enoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid