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CHEBI:209847 - Thaxteramide A1

ChEBI IDCHEBI:209847
ChEBI NameThaxteramide A1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H61N7O12
Net Charge0
Average Mass904.031
Monoisotopic Mass903.43782
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)NCC(C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIInChI=1S/C46H61N7O12/c1-27(9-8-12-30-10-6-5-7-11-30)35(47)23-39(57)50-38(26-54)44(61)53-41(29(3)55)45(62)51-36(21-32-15-19-34(65-4)20-16-32)43(60)49-25-40(58)48-24-28(2)42(59)52-37(46(63)64)22-31-13-17-33(56)18-14-31/h5-8,10-20,27-29,35-38,41,54-56H,9,21-26,47H2,1-4H3,(H,48,58)(H,49,60)(H,50,57)(H,51,62)(H,52,59)(H,53,61)(H,63,64)/t27?,28?,29?,35?,36-,37-,38-,41+/m1/s1
InChIKeyASCSQLLRIGBYHA-BSTBANAQSA-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 A1 (CHEBI:209847) 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]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid