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CHEBI:209691 - Jizanpeptin A

ChEBI IDCHEBI:209691
ChEBI NameJizanpeptin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H73BrN8O16S
Net Charge0
Average Mass1106.101
Monoisotopic Mass1104.40486
SMILESCC[C@@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OC)c(Br)c2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](O)COS(=O)(=O)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChIInChI=1S/C46H73BrN8O16S/c1-10-24(5)36-46(65)71-26(7)37(53-42(61)35(23(3)4)51-41(60)32(56)22-70-72(66,67)68)43(62)49-29(14-12-13-19-48)39(58)50-30-16-18-34(57)55(44(30)63)38(25(6)11-2)45(64)54(8)31(40(59)52-36)21-27-15-17-33(69-9)28(47)20-27/h15,17,20,23-26,29-32,34-38,56-57H,10-14,16,18-19,21-22,48H2,1-9H3,(H,49,62)(H,50,58)(H,51,60)(H,52,59)(H,53,61)(H,66,67,68)/t24-,25+,26+,29-,30-,31-,32+,34+,35+,36-,37-,38-/m0/s1
InChIKeyTYBGMNWFFZOLIN-FRYYNXATSA-N
Species of MetaboliteComponentSourceComments
Symploca (ncbitaxon:105591) - PubMed (29808677)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Jizanpeptin A (CHEBI:209691) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(2R)-3-[[(2R)-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-hydroxy-3-oxopropyl] hydrogen sulate
Manual XrefsDatabases
65791028ChemSpider