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CHEBI:207899 - Tiglicamide B

ChEBI IDCHEBI:207899
ChEBI NameTiglicamide B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC44H57N7O12
Net Charge0
Average Mass875.977
Monoisotopic Mass875.40652
SMILESC/C=C1\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)/C(C)=C/C)C(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIInChI=1S/C44H57N7O12/c1-8-24(5)37(55)50-35(23(3)4)42(60)48-32(21-28-15-17-29(52)18-16-28)41(59)51-36-26(7)63-44(62)33(22-27-13-11-10-12-14-27)49-40(58)31(19-20-34(53)54)47-39(57)30(9-2)46-38(56)25(6)45-43(36)61/h8-18,23,25-26,31-33,35-36,52H,19-22H2,1-7H3,(H,45,61)(H,46,56)(H,47,57)(H,48,60)(H,49,58)(H,50,55)(H,51,59)(H,53,54)/b24-8+,30-9-/t25-,26+,31+,32+,33-,35-,36-/m0/s1
InChIKeyHTQZRXGEFURKNL-RGQURIAKSA-N
Species of MetaboliteComponentSourceComments
Lyngbya confervoides (ncbitaxon:207921) - PubMed (19815244)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Tiglicamide B (CHEBI:207899) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,6R,9Z,12S,15S,16R)-3-benzyl-9-ethylidene-15-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
Manual XrefsDatabases
27024666ChemSpider