CHEBI:217814 - Micropeptin 996

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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 996
ChEBI ID CHEBI:217814
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C52H68N8O12
Net Charge 0
Average Mass 997.160
Monoisotopic Mass 996.49567
InChI InChI=1S/C52H68N8O12/c1-6-13-42(63)54-36(24-26-41(53)62)47(66)58-45-31(4)72-52(71)44(30(2)3)57-48(67)39(28-33-14-9-7-10-15-33)59(5)51(70)40(29-34-16-11-8-12-17-34)60-43(64)27-25-38(50(60)69)56-46(65)37(55-49(45)68)23-20-32-18-21-35(61)22-19-32/h7-12,14-19,21-22,30-31,36-40,43-45,61,64H,6,13,20,23-29H2,1-5H3,(H2,53,62)(H,54,63)(H,55,68)(H,56,65)(H,57,67)(H,58,66)/t31-,36+,37+,38+,39+,40+,43-,44+,45+/m1/s1
InChIKey FVNMXCKUDZBKTO-NUOSYCILSA-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=CC=C3)C)=O)CC4=CC=CC=C4)C2=O)O)CCC5=CC=C(O)C=C5)C
Metabolite of Species Details
Microcystis (NCBI:txid1125) 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 )
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ChEBI Ontology
Outgoing Micropeptin 996 (CHEBI:217814) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-2-(butanoylamino)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-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]pentanediamide
Manual Xref Database
78443346 ChemSpider
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