CHEBI:207899 - Tiglicamide 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 Tiglicamide B
ChEBI ID CHEBI:207899
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C44H57N7O12
Net Charge 0
Average Mass 875.977
Monoisotopic Mass 875.40652
InChI InChI=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
InChIKey HTQZRXGEFURKNL-RGQURIAKSA-N
SMILES O=C/1N[C@@H](C(=O)N[C@H](C(=O)O[C@H](C)[C@@H](C(N[C@H](C(N\C1=C/C)=O)C)=O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/C)C(C)C)CC2=CC=C(O)C=C2)CC3=CC=CC=C3)CCC(=O)O
Metabolite of Species Details
Lyngbya confervoides (NCBI:txid207921) 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 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 Xref Database
27024666 ChemSpider
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