CHEBI:213643 - Micropeptin KB970A

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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 KB970A
ChEBI ID CHEBI:213643
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C47H74N10O12
Net Charge 0
Average Mass 971.167
Monoisotopic Mass 970.54877
InChI InChI=1S/C47H74N10O12/c1-9-11-13-20-34(58)51-32(25-36(60)68-8)41(62)55-38-28(6)69-46(67)37(27(5)10-2)54-42(63)33(24-29-17-14-12-15-18-29)56(7)45(66)39(26(3)4)57-35(59)22-21-31(44(57)65)53-40(61)30(52-43(38)64)19-16-23-50-47(48)49/h12,14-15,17-18,26-28,30-33,35,37-39,59H,9-11,13,16,19-25H2,1-8H3,(H,51,58)(H,52,64)(H,53,61)(H,54,63)(H,55,62)(H4,48,49,50)/t27-,28-,30-,31-,32+,33-,35+,37-,38-,39-/m0/s1
InChIKey DWZLBIMMIYHXSP-ISLSKMCZSA-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)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 KB970A (CHEBI:213643) 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-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-(hexanoylamino)-4-oxobutanoate