CHEBI:213631 - Micropeptin KB984

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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 KB984
ChEBI ID CHEBI:213631
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H76N10O12
Net Charge 0
Average Mass 985.194
Monoisotopic Mass 984.56442
InChI InChI=1S/C48H76N10O12/c1-10-12-14-21-35(59)52-33(26-37(60)69-9)42(62)56-39-29(6)70-47(67)38(28(5)11-2)55-43(63)34(25-30-18-15-13-16-19-30)57(7)46(66)40(27(3)4)58-36(68-8)23-22-32(45(58)65)54-41(61)31(53-44(39)64)20-17-24-51-48(49)50/h13,15-16,18-19,27-29,31-34,36,38-40H,10-12,14,17,20-26H2,1-9H3,(H,52,59)(H,53,64)(H,54,61)(H,55,63)(H,56,62)(H4,49,50,51)/t28-,29-,31-,32-,33+,34-,36+,38-,39-,40-/m0/s1
InChIKey XDAMLEAPLXFLAC-CSAXWXJNSA-N
SMILES O=C1O[C@H]([C@H](NC(=O)[C@H](NC(=O)CCCCC)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 KB984 (CHEBI:213631) 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-(hexanoylamino)-4-oxobutanoate