CHEBI:212475 - Micropeptin KR 1002

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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 KR 1002
ChEBI ID CHEBI:212475
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C51H70N8O13
Net Charge 0
Average Mass 1003.164
Monoisotopic Mass 1002.50623
InChI InChI=1S/C51H70N8O13/c1-6-10-41(63)53-35(21-23-40(52)62)45(65)57-44-29(4)72-51(71)43(28(2)3)56-47(67)38(26-32-15-19-34(61)20-16-32)58(5)50(70)39(27-30-11-8-7-9-12-30)59-42(64)24-22-36(49(59)69)54-46(66)37(55-48(44)68)25-31-13-17-33(60)18-14-31/h7-9,11-13,15-17,19-20,28-29,31,33,35-39,42-44,60-61,64H,6,10,14,18,21-27H2,1-5H3,(H2,52,62)(H,53,63)(H,54,66)(H,55,68)(H,56,67)(H,57,65)/t29-,31?,33?,35-,36-,37-,38-,39-,42+,43-,44-/m0/s1
InChIKey UDOWEWNWQMROSG-RTEXHQORSA-N
SMILES O=C1O[C@H]([C@H](NC(=O)[C@@H](NC(=O)CCC)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 KR 1002 (CHEBI:212475) 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-(butanoylamino)pentanediamide