CHEBI:209704 - Jizanpeptin C

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 Jizanpeptin C
ChEBI ID CHEBI:209704
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C47H75BrN8O16S
Net Charge 0
Average Mass 1120.120
Monoisotopic Mass 1118.42051
InChI InChI=1S/C47H75BrN8O16S/c1-11-25(5)37-47(65)72-27(7)38(54-43(61)36(24(3)4)52-42(60)34(70-10)23-71-73(66,67)68)44(62)50-30(15-13-14-20-49)40(58)51-31-17-19-35(57)56(45(31)63)39(26(6)12-2)46(64)55(8)32(41(59)53-37)22-28-16-18-33(69-9)29(48)21-28/h16,18,21,24-27,30-32,34-39,57H,11-15,17,19-20,22-23,49H2,1-10H3,(H,50,62)(H,51,58)(H,52,60)(H,53,59)(H,54,61)(H,66,67,68)/t25-,26+,27+,30-,31-,32-,34+,35+,36-,37-,38-,39-/m0/s1
InChIKey FHDQVQWUFGNFOJ-DYLWGOGFSA-N
SMILES BrC1=C(OC)C=CC(=C1)C[C@@H]2N(C(=O)[C@@H](N3C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC([C@H]([C@H](OC([C@@H](NC2=O)[C@H](CC)C)=O)C)NC(=O)[C@@H](NC(=O)[C@H](OC)COS(=O)(=O)O)C(C)C)=O)CC[C@H]3O)[C@@H](CC)C)C
Metabolite of Species Details
Symploca (NCBI:txid105591) 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 Jizanpeptin C (CHEBI:209704) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulate
Manual Xref Database
65791030 ChemSpider
View more database links