CHEBI:212469 - Micropeptin KR1030

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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 KR1030
ChEBI ID CHEBI:212469
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C53H74N8O13
Net Charge 0
Average Mass 1031.218
Monoisotopic Mass 1030.53753
InChI InChI=1S/C53H74N8O13/c1-6-7-9-14-43(65)55-37(23-25-42(54)64)47(67)59-46-31(4)74-53(73)45(30(2)3)58-49(69)40(28-34-17-21-36(63)22-18-34)60(5)52(72)41(29-32-12-10-8-11-13-32)61-44(66)26-24-38(51(61)71)56-48(68)39(57-50(46)70)27-33-15-19-35(62)20-16-33/h8,10-13,15,17-19,21-22,30-31,33,35,37-41,44-46,62-63,66H,6-7,9,14,16,20,23-29H2,1-5H3,(H2,54,64)(H,55,65)(H,56,68)(H,57,70)(H,58,69)(H,59,67)/t31-,33?,35?,37-,38-,39-,40-,41-,44+,45-,46-/m0/s1
InChIKey DJXQTLGWCRRMJY-GPTLJAKDSA-N
SMILES O=C1O[C@H]([C@H](NC(=O)[C@@H](NC(=O)CCCCC)CCC(=O)N)C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1C(C)C)=O)CC3=CC=C(O)C=C3)C)=O)CC4=CC=CC=C4)C2=O)O)CC5C=CC(O)CC5)C
Metabolite of Species Details
Microcystisspecies (NCBI:txid1127) See: DOI
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 KR1030 (CHEBI:212469) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide