CHEBI:226491 - Tiglicamide C

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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 C
ChEBI ID CHEBI:226491
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H57N7O13S
Net Charge 0
Average Mass 875.990
Monoisotopic Mass 875.37351
InChI InChI=1S/C40H57N7O13S/c1-9-21(5)33(51)46-31(20(3)4)38(56)45-29(19-24-11-13-25(48)14-12-24)37(55)47-32-23(7)60-40(58)28(17-18-61(8)59)44-36(54)27(15-16-30(49)50)43-35(53)26(10-2)42-34(52)22(6)41-39(32)57/h9-14,20,22-23,27-29,31-32,48H,15-19H2,1-8H3,(H,41,57)(H,42,52)(H,43,53)(H,44,54)(H,45,56)(H,46,51)(H,47,55)(H,49,50)/b21-9+,26-10-/t22-,23+,27+,28-,29+,31-,32-,61?/m0/s1
InChIKey LNZZAPVTOPDKIB-RDIOVHBBSA-N
SMILES S(=O)(CC[C@@H]1NC(=O)[C@H](NC(=O)/C(/NC(=O)[C@@H](NC([C@H]([C@H](OC1=O)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/C)C(C)C)CC2=CC=C(O)C=C2)=O)C)=C/C)CCC(=O)O)C
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 C (CHEBI:226491) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[(3S,6R,9Z,12S,15S,16R)-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-3-(2-methylsulinylethyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
Manual Xref Database
27024667 ChemSpider
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