CHEBI:204799 - Micropeptin EI964

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Micropeptin EI964
ChEBI ID CHEBI:204799
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C46H64N10O13
Net Charge 0
Average Mass 965.075
Monoisotopic Mass 964.46543
InChI InChI=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
InChIKey WCCRMFNYIYCRFM-KSLWBAALSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1[C@H](CC)C)=O)CC3=CC=C(O)C=C3)C)=O)CC4=CC=CC=C4)C2=O)O)CCCN=C(N)N)C
Metabolite of Species Details
Microcystis aeruginosa (NCBI:txid1126) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Manual Xref Database
9311918 ChemSpider
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