CHEBI:212802 - Tutuilamide A

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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 A
ChEBI ID CHEBI:212802
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C51H69ClN8O12
Net Charge 0
Average Mass 1021.610
Monoisotopic Mass 1020.47235
InChI InChI=1S/C51H69ClN8O12/c1-10-29(6)42(57-44(64)30(7)53-39(62)23-28(5)26-52)47(67)58-43-31(8)72-51(71)41(27(3)4)56-46(66)37(24-33-17-19-34(61)20-18-33)59(9)50(70)38(25-32-15-13-12-14-16-32)60-40(63)22-21-36(49(60)69)55-45(65)35(11-2)54-48(43)68/h11-20,26-27,29-31,36-38,40-43,61,63H,10,21-25H2,1-9H3,(H,53,62)(H,54,68)(H,55,65)(H,56,66)(H,57,64)(H,58,67)/b28-26+,35-11-/t29-,30-,31+,36-,37-,38-,40+,41-,42-,43-/m0/s1
InChIKey CWLDDHHTMAJFMM-LKVOOIPRSA-N
SMILES Cl/C=C(/CC(=O)N[C@H](C(=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@H](CC)C)C)\C
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 A (CHEBI:212802) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S,3S)-N-[(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]-2-[[(2S)-2-[[(E)-4-chloro-3-methylbut-3-enoyl]amino]propanoyl]amino]-3-methylpentanamide
Manual Xref Database
81424470 ChemSpider
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