CHEBI:206926 - Micropeptin 88-A

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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 88-A
ChEBI ID CHEBI:206926
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C44H65N7O12
Net Charge 0
Average Mass 884.041
Monoisotopic Mass 883.46912
InChI InChI=1S/C44H65N7O12/c1-7-24(4)35-44(62)63-25(5)36(48-33(53)19-17-29(45)43(60)61)40(57)47-31(21-27-13-15-28(52)16-14-27)38(55)46-30-18-20-34(54)51(41(30)58)37(23(2)3)42(59)50(6)32(39(56)49-35)22-26-11-9-8-10-12-26/h8-13,15,23-25,27-32,34-37,52,54H,7,14,16-22,45H2,1-6H3,(H,46,55)(H,47,57)(H,48,53)(H,49,56)(H,60,61)/t24-,25+,27?,28-,29?,30?,31-,32-,34+,35-,36-,37-/m0/s1
InChIKey JTGYNJHWOAUNEK-VFELWICYSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)CCC(N)C(=O)O)C(=O)N[C@H](C(=O)NC2CC[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(C)C)C2=O)O)CC4C=C[C@H](O)CC4)C
Metabolite of Species Details
Cyanobacterium (NCBI:txid102234) 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 88-A (CHEBI:206926) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-amino-5-[[(2S,5S,8S,11R,12S,15S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid
Manual Xref Database
78445242 ChemSpider
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