CHEBI:208862 - Micropeptin MZ845

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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 MZ845
ChEBI ID CHEBI:208862
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H63N9O11
Net Charge 0
Average Mass 845.996
Monoisotopic Mass 845.46470
InChI InChI=1S/C40H63N9O11/c1-7-21(3)30-39(59)60-23(5)31(47-35(55)28(51)20-50)36(56)44-25(15-12-18-43-40(41)42)33(53)45-26-16-17-29(52)49(37(26)57)32(22(4)8-2)38(58)48(6)27(34(54)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-52H,7-8,12,15-20H2,1-6H3,(H,44,56)(H,45,53)(H,46,54)(H,47,55)(H4,41,42,43)/t21-,22-,23+,25-,26-,27-,28+,29+,30-,31-,32-/m0/s1
InChIKey TZLKEKWUQRMTBV-LKAQEJCWSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@H](O)CO)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@H](CC)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 )
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ChEBI Ontology
Outgoing Micropeptin MZ845 (CHEBI:208862) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
Manual Xref Database
24665679 ChemSpider
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