CHEBI:211707 - Pseudoxylallemycin B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 B
ChEBI ID CHEBI:211707
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H52N4O6
Net Charge 0
Average Mass 684.878
Monoisotopic Mass 684.38869
InChI InChI=1S/C40H52N4O6/c1-9-11-21-49-31-17-13-29(14-18-31)25-33-39(47)43(7)36(24-28(5)6)38(46)42-34(26-30-15-19-32(20-16-30)50-22-12-10-2)40(48)44(8)35(23-27(3)4)37(45)41-33/h11-20,27-28,33-36H,1-2,21-26H2,3-8H3,(H,41,45)(H,42,46)/t33-,34-,35-,36-/m0/s1
InChIKey QWMKZQLCKVCIIN-ZYADHFCISA-N
SMILES O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=CC=C(OCC=C=C)C=C2)=O)CC(C)C)C)CC3=CC=C(OCC=C=C)C=C3)CC(C)C)C
ChEBI Ontology
Outgoing Pseudoxylallemycin B (CHEBI:211707) has functional parent α-amino acid (CHEBI:33704)
Pseudoxylallemycin B (CHEBI:211707) is a organonitrogen compound (CHEBI:35352)
Pseudoxylallemycin B (CHEBI:211707) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(3S,6S,9S,12S)-3,9-bis[(4-buta-2,3-dienoxyphenyl)methyl]-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Manual Xref Database
78438527 ChemSpider
View more database links