CHEBI:213658 - Micropeptin KB956

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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 KB956
ChEBI ID CHEBI:213658
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C46H72N10O12
Net Charge 0
Average Mass 957.140
Monoisotopic Mass 956.53312
InChI InChI=1S/C46H72N10O12/c1-10-16-33(57)50-31(24-35(58)67-9)40(60)54-37-27(6)68-45(65)36(26(5)11-2)53-41(61)32(23-28-17-13-12-14-18-28)55(7)44(64)38(25(3)4)56-34(66-8)21-20-30(43(56)63)52-39(59)29(51-42(37)62)19-15-22-49-46(47)48/h12-14,17-18,25-27,29-32,34,36-38H,10-11,15-16,19-24H2,1-9H3,(H,50,57)(H,51,62)(H,52,59)(H,53,61)(H,54,60)(H4,47,48,49)/t26-,27-,29-,30-,31+,32-,34+,36-,37-,38-/m0/s1
InChIKey ARGQMCNKKANSBS-BQKCPCLZSA-N
SMILES O=C1O[C@H]([C@H](NC(=O)[C@H](NC(=O)CCC)CC(=O)OC)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=CC=C3)C)=O)C(C)C)C2=O)OC)CCCN=C(N)N)C
Metabolite of Species Details
Microcystisspecies (NCBI:txid1127) 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 KB956 (CHEBI:213658) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
methyl (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoate