CHEBI:201349 - Pseudoxylallemycin 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 Pseudoxylallemycin A
ChEBI ID CHEBI:201349
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C32H44N4O4
Net Charge 0
Average Mass 548.728
Monoisotopic Mass 548.33626
InChI InChI=1S/C32H44N4O4/c1-21(2)17-27-29(37)33-26(20-24-15-11-8-12-16-24)32(40)36(6)28(18-22(3)4)30(38)34-25(31(39)35(27)5)19-23-13-9-7-10-14-23/h7-16,21-22,25-28H,17-20H2,1-6H3,(H,33,37)(H,34,38)/t25-,26-,27-,28-/m0/s1
InChIKey LSLKDWVWAHUJKJ-LJWNLINESA-N
SMILES O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=CC=CC=C2)=O)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C
ChEBI Ontology
Outgoing Pseudoxylallemycin A (CHEBI:201349) has functional parent α-amino acid (CHEBI:33704)
Pseudoxylallemycin A (CHEBI:201349) is a organonitrogen compound (CHEBI:35352)
Pseudoxylallemycin A (CHEBI:201349) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(3S,6S,9S,12S)-3,9-dibenzyl-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Manual Xref Database
78436755 ChemSpider
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