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CHEBI:202444 - Micropeptin 478-A

ChEBI IDCHEBI:202444
ChEBI NameMicropeptin 478-A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H62ClN9O15S
Net Charge0
Average Mass976.504
Monoisotopic Mass975.37746
SMILESCCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H](C(C)CC)N2C(=O)[C@@H](CC[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](O)COS(=O)(=O)O)[C@@H](C)OC1=O
InChIInChI=1S/C40H62ClN9O15S/c1-7-19(3)30-39(60)65-21(5)31(48-35(56)28(52)18-64-66(61,62)63)36(57)45-24(10-9-15-44-40(42)43)33(54)46-25-12-14-29(53)50(37(25)58)32(20(4)8-2)38(59)49(6)26(34(55)47-30)17-22-11-13-27(51)23(41)16-22/h11,13,16,19-21,24-26,28-32,51-53H,7-10,12,14-15,17-18H2,1-6H3,(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H4,42,43,44)(H,61,62,63)/t19?,20?,21-,24+,25-,26+,28-,29-,30+,31+,32+/m1/s1
InChIKeyXQAUOXBHKXOGBQ-UWMXWBBCSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - DOI (10.1021/np9606815)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Micropeptin 478-A (CHEBI:202444) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(2R)-3-[[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-di(butan-2-yl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-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]-2-hydroxy-3-oxopropyl] hydrogen sulate
Manual XrefsDatabases
78436870ChemSpider