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CHEBI:209710 - Jizanpeptin D

ChEBI IDCHEBI:209710
ChEBI NameJizanpeptin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H77BrN8O16S
Net Charge0
Average Mass1134.155
Monoisotopic Mass1132.43616
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@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChIInChI=1S/C48H77BrN8O16S/c1-11-25(4)37(53-43(61)35(71-10)24-72-74(67,68)69)44(62)55-39-28(7)73-48(66)38(26(5)12-2)54-42(60)33(23-29-17-19-34(70-9)30(49)22-29)56(8)47(65)40(27(6)13-3)57-36(58)20-18-32(46(57)64)52-41(59)31(51-45(39)63)16-14-15-21-50/h17,19,22,25-28,31-33,35-40,58H,11-16,18,20-21,23-24,50H2,1-10H3,(H,51,63)(H,52,59)(H,53,61)(H,54,60)(H,55,62)(H,67,68,69)/t25-,26-,27+,28+,31-,32-,33-,35+,36+,37-,38-,39-,40-/m0/s1
InChIKeyPKBSRAAKQRNSBG-WXUCUDSSSA-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 D (CHEBI:209710) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(2R)-3-[[(2S,3S)-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-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulate
Manual XrefsDatabases
65791031ChemSpider