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CHEBI:202210 - Micropeptin HU975

ChEBI IDCHEBI:202210
ChEBI NameMicropeptin HU975
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H62ClN9O15S
Net Charge0
Average Mass976.504
Monoisotopic Mass975.37746
SMILESCC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OC)c(Cl)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](O)COS(=O)(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChIInChI=1S/C40H62ClN9O15S/c1-8-20(4)32-38(58)49(6)26(17-22-11-13-28(63-7)23(41)16-22)34(54)47-30(19(2)3)39(59)65-21(5)31(48-35(55)27(51)18-64-66(60,61)62)36(56)45-24(10-9-15-44-40(42)43)33(53)46-25-12-14-29(52)50(32)37(25)57/h11,13,16,19-21,24-27,29-32,51-52H,8-10,12,14-15,17-18H2,1-7H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)(H,60,61,62)/t20-,21+,24-,25-,26-,27+,29+,30-,31-,32-/m0/s1
InChIKeyMYVJMUMDWRYBGD-PFHMNZNFSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (19650639)
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 HU975 (CHEBI:202210) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[(2R)-3-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-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]amino]-2-hydroxy-3-oxopropyl] hydrogen sulate
Manual XrefsDatabases
78436835ChemSpider