CHEBI:222967 - Kahalalide Y

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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 Kahalalide Y
ChEBI ID CHEBI:222967
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C46H65N7O10
Net Charge 0
Average Mass 876.065
Monoisotopic Mass 875.47929
InChI InChI=1S/C46H65N7O10/c1-27(2)13-8-6-11-16-33-25-39(56)49-35(23-30-14-9-7-10-15-30)45(61)53-22-12-17-37(53)43(59)48-29(5)41(57)52-40(28(3)4)44(60)50-34(26-38(47)55)42(58)51-36(46(62)63-33)24-31-18-20-32(54)21-19-31/h7,9-10,14-15,18-21,27-29,33-37,40,54H,6,8,11-13,16-17,22-26H2,1-5H3,(H2,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,58)(H,52,57)/t29-,33?,34-,35-,36+,37+,40+/m1/s1
InChIKey LJNDDJVXTIZTOA-IBJPPFFWSA-N
SMILES O=C1OC(CC(=O)N[C@@H](C(=O)N2[C@H](C(=O)N[C@@H](C(N[C@H](C(N[C@@H](C(N[C@H]1CC3=CC=C(O)C=C3)=O)CC(=O)N)=O)C(C)C)=O)C)CCC2)CC4=CC=CC=C4)CCCCCC(C)C
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 Kahalalide Y (CHEBI:222967) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[(3R,10S,13R,16S,19R,22S)-3-benzyl-10-[(4-hydroxyphenyl)methyl]-19-methyl-7-(6-methylheptyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]acetamide
Manual Xref Database
27023785 ChemSpider
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