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CHEBI:225671 - Pompanopeptin A

ChEBI IDCHEBI:225671
ChEBI NamePompanopeptin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H73BrN10O12S
Net Charge0
Average Mass1070.119
Monoisotopic Mass1068.43135
SMILESCCCC(=O)N[C@@H](CCS(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccc(OC)c(Br)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C46H73BrN10O12S/c1-10-13-34(58)51-30(19-21-70(9)67)40(61)55-37-26(6)69-45(66)36(24(3)4)54-41(62)32(23-27-15-17-33(68-8)28(47)22-27)56(7)44(65)38(25(5)11-2)57-35(59)18-16-31(43(57)64)53-39(60)29(52-42(37)63)14-12-20-50-46(48)49/h15,17,22,24-26,29-32,35-38,59H,10-14,16,18-21,23H2,1-9H3,(H,51,58)(H,52,63)(H,53,60)(H,54,62)(H,55,61)(H4,48,49,50)/t25-,26+,29-,30-,31-,32-,35+,36-,37-,38-,70?/m0/s1
InChIKeyKHHPHRPDQUMGBB-LLNFQSNNSA-N
Species of MetaboliteComponentSourceComments
Lyngbya confervoides (ncbitaxon:207921) - DOI (10.1016/j.tet.2008.02.035)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pompanopeptin A (CHEBI:225671) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)-4-methylsulinylbutanamide
Manual XrefsDatabases
27023335ChemSpider