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CHEBI:209852 - Thaxteramide A2

ChEBI IDCHEBI:209852
ChEBI NameThaxteramide A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H59N7O12
Net Charge0
Average Mass890.004
Monoisotopic Mass889.42217
SMILESCC(CNC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CC(N)C(C)CC=Cc1ccccc1)C(C)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C45H59N7O12/c1-26(8-7-11-29-9-5-4-6-10-29)34(46)22-38(57)49-37(25-53)43(61)52-40(28(3)54)44(62)50-35(20-30-12-16-32(55)17-13-30)42(60)48-24-39(58)47-23-27(2)41(59)51-36(45(63)64)21-31-14-18-33(56)19-15-31/h4-7,9-19,26-28,34-37,40,53-56H,8,20-25,46H2,1-3H3,(H,47,58)(H,48,60)(H,49,57)(H,50,62)(H,51,59)(H,52,61)(H,63,64)/t26?,27?,28?,34?,35-,36-,37-,40+/m1/s1
InChIKeyHYNFXXARFZEEMZ-AVQIFGBVSA-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 A2 (CHEBI:209852) 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-hydroxyphenyl)propanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid