CHEBI:216131 - Micropeptin LH1021

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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 LH1021
ChEBI ID CHEBI:216131
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C50H71N9O14
Net Charge 0
Average Mass 1022.167
Monoisotopic Mass 1021.51205
InChI InChI=1S/C50H71N9O14/c1-7-8-10-15-38(63)52-26-39(64)55-42(28(4)60)46(68)57-43-29(5)73-50(72)41(27(2)3)56-45(67)35(24-31-16-18-32(61)19-17-31)58(6)49(71)36(25-30-13-11-9-12-14-30)59-40(65)23-21-34(48(59)70)54-44(66)33(53-47(43)69)20-22-37(51)62/h9,11-14,16-19,27-29,33-36,40-43,60-61,65H,7-8,10,15,20-26H2,1-6H3,(H2,51,62)(H,52,63)(H,53,69)(H,54,66)(H,55,64)(H,56,67)(H,57,68)/t28-,29-,33+,34+,35+,36+,40-,41+,42+,43+/m1/s1
InChIKey OXGRZUBFKHYZLM-BLEAEYKXSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CCCCC)[C@H](O)C)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)CCC(=O)N)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 LH1021 (CHEBI:216131) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[2-[[(2S,3R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-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]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
Manual Xref Database
78438109 ChemSpider
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