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CHEBI:198860 - Micropeptin HA983

ChEBI IDCHEBI:198860
ChEBI NameMicropeptin HA983
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H62ClN9O13
Net Charge0
Average Mass984.505
Monoisotopic Mass983.41556
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)OC1=O
InChIInChI=1S/C46H62ClN9O13/c1-6-23(2)38-46(68)69-24(3)39(54-41(63)29(50-25(4)57)13-17-35(48)59)43(65)51-30(14-18-36(49)60)40(62)52-31-15-19-37(61)56(44(31)66)33(21-26-10-8-7-9-11-26)45(67)55(5)32(42(64)53-38)22-27-12-16-34(58)28(47)20-27/h7-12,16,20,23-24,29-33,37-39,58,61H,6,13-15,17-19,21-22H2,1-5H3,(H2,48,59)(H2,49,60)(H,50,57)(H,51,65)(H,52,62)(H,53,64)(H,54,63)/t23-,24+,29-,30-,31-,32-,33-,37+,38-,39-/m0/s1
InChIKeyCTRNIFCHKNRZTD-JTVKUUGFSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1016/j.tet.2011.04.042)
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 HA983 (CHEBI:198860) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-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]pentanediamide
Manual XrefsDatabases
78436414ChemSpider