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CHEBI:214617 - Micropeptin HU895B

ChEBI IDCHEBI:214617
ChEBI NameMicropeptin HU895B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H62ClN9O12
Net Charge0
Average Mass896.440
Monoisotopic Mass895.42065
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](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)CO)[C@@H](C)OC1=O
InChIInChI=1S/C40H62ClN9O12/c1-7-19(3)30-39(61)62-21(5)31(48-35(57)28(53)18-51)36(58)45-24(10-9-15-44-40(42)43)33(55)46-25-12-14-29(54)50(37(25)59)32(20(4)8-2)38(60)49(6)26(34(56)47-30)17-22-11-13-27(52)23(41)16-22/h11,13,16,19-21,24-26,28-32,51-54H,7-10,12,14-15,17-18H2,1-6H3,(H,45,58)(H,46,55)(H,47,56)(H,48,57)(H4,42,43,44)/t19-,20-,21+,24-,25-,26-,28+,29+,30-,31-,32-/m0/s1
InChIKeyOAGGBVOJAIWXLZ-HWXQPLKUSA-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 HU895B (CHEBI:214617) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-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]-2,3-dihydroxypropanamide
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