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CHEBI:204799 - Micropeptin EI964

ChEBI IDCHEBI:204799
ChEBI NameMicropeptin EI964
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H64N10O13
Net Charge0
Average Mass965.075
Monoisotopic Mass964.46543
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)OC1=O
InChIInChI=1S/C46H64N10O13/c1-6-24(2)37-45(68)69-25(3)38(54-40(63)32(23-36(60)61)50-26(4)57)42(65)51-30(13-10-20-49-46(47)48)39(62)52-31-18-19-35(59)56(43(31)66)34(22-27-11-8-7-9-12-27)44(67)55(5)33(41(64)53-37)21-28-14-16-29(58)17-15-28/h7-9,11-12,14-17,24-25,30-35,37-38,58-59H,6,10,13,18-23H2,1-5H3,(H,50,57)(H,51,65)(H,52,62)(H,53,64)(H,54,63)(H,60,61)(H4,47,48,49)/t24-,25+,30-,31-,32-,33-,34-,35+,37-,38-/m0/s1
InChIKeyWCCRMFNYIYCRFM-KSLWBAALSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - PubMed (12141855)
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 EI964 (CHEBI:204799) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S)-3-acetamido-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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]-4-oxobutanoic acid
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