CHEBI:212814 - Tutuilamide 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 Tutuilamide C
ChEBI ID CHEBI:212814
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H64ClN7O11
Net Charge 0
Average Mass 950.530
Monoisotopic Mass 949.43523
InChI InChI=1S/C48H64ClN7O11/c1-9-29(25-49)24-37(58)52-39(26(3)4)44(62)54-41-28(7)67-48(66)40(27(5)6)53-43(61)35(22-31-16-18-32(57)19-17-31)55(8)47(65)36(23-30-14-12-11-13-15-30)56-38(59)21-20-34(46(56)64)51-42(60)33(10-2)50-45(41)63/h10-19,25-28,34-36,38-41,57,59H,9,20-24H2,1-8H3,(H,50,63)(H,51,60)(H,52,58)(H,53,61)(H,54,62)/b29-25+,33-10-/t28-,34+,35+,36+,38-,39+,40+,41+/m1/s1
InChIKey ACRBPKVYYHBULA-XUHCOFKKSA-N
SMILES Cl/C=C(/CC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N/C(/C(=O)N[C@@H]2C(=O)N([C@@H](CC3=CC=CC=C3)C(N([C@H](C(N[C@H](C(O[C@@H]1C)=O)C(C)C)=O)CC4=CC=C(O)C=C4)C)=O)[C@H](O)CC2)=C\C)C(C)C)\CC
Metabolite of Species Details
Schizothrix (NCBI:txid240294) 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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Tutuilamide C (CHEBI:212814) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3E)-N-[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-(chloromethylidene)pentanamide
Manual Xref Database
81424472 ChemSpider
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