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CHEBI:209716 - Jizanpeptin E

ChEBI IDCHEBI:209716
ChEBI NameJizanpeptin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H75BrN10O16S
Net Charge0
Average Mass1148.142
Monoisotopic Mass1146.42666
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](COS(=O)(=O)O)OC)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChIInChI=1S/C47H75BrN10O16S/c1-11-24(5)36-46(67)74-26(7)37(56-42(63)35(23(3)4)54-41(62)33(72-10)22-73-75(68,69)70)43(64)52-29(14-13-19-51-47(49)50)39(60)53-30-16-18-34(59)58(44(30)65)38(25(6)12-2)45(66)57(8)31(40(61)55-36)21-27-15-17-32(71-9)28(48)20-27/h15,17,20,23-26,29-31,33-38,59H,11-14,16,18-19,21-22H2,1-10H3,(H,52,64)(H,53,60)(H,54,62)(H,55,61)(H,56,63)(H4,49,50,51)(H,68,69,70)/t24-,25+,26+,29-,30-,31-,33+,34+,35+,36-,37-,38-/m0/s1
InChIKeyCWXCKTGLJSCRKB-PEWCITGHSA-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 E (CHEBI:209716) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-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 XrefsDatabases
65791032ChemSpider