CHEBI:213669 - Micropeptin KB928

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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 KB928
ChEBI ID CHEBI:213669
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H68N10O12
Net Charge 0
Average Mass 929.086
Monoisotopic Mass 928.50182
InChI InChI=1S/C44H68N10O12/c1-8-14-31(55)48-29(22-33(57)58)38(60)52-35-25(6)66-43(65)34(24(5)9-2)51-39(61)30(21-26-15-11-10-12-16-26)53(7)42(64)36(23(3)4)54-32(56)19-18-28(41(54)63)50-37(59)27(49-40(35)62)17-13-20-47-44(45)46/h10-12,15-16,23-25,27-30,32,34-36,56H,8-9,13-14,17-22H2,1-7H3,(H,48,55)(H,49,62)(H,50,59)(H,51,61)(H,52,60)(H,57,58)(H4,45,46,47)/t24-,25-,27-,28-,29+,30-,32+,34-,35-,36-/m0/s1
InChIKey YYQCWAXCSOHTOZ-NXYUEQNXSA-N
SMILES O=C1O[C@H]([C@H](NC(=O)[C@H](NC(=O)CCC)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=CC=C3)C)=O)C(C)C)C2=O)O)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 KB928 (CHEBI:213669) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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-oxobutanoic acid