CHEBI:205279 - Micropeptin EI992

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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 EI992
ChEBI ID CHEBI:205279
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H68N10O13
Net Charge 0
Average Mass 993.129
Monoisotopic Mass 992.49673
InChI InChI=1S/C48H68N10O13/c1-6-12-36(60)52-33(25-38(62)63)42(65)56-40-27(4)71-47(70)39(26(3)7-2)55-43(66)34(23-29-16-18-30(59)19-17-29)57(5)46(69)35(24-28-13-9-8-10-14-28)58-37(61)21-20-32(45(58)68)54-41(64)31(53-44(40)67)15-11-22-51-48(49)50/h8-10,13-14,16-19,26-27,31-35,37,39-40,59,61H,6-7,11-12,15,20-25H2,1-5H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t26-,27+,31-,32-,33-,34-,35-,37+,39-,40-/m0/s1
InChIKey YISRXUQQIVQAHS-QYVAUQPQSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CCC)CC(=O)O)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=C(O)C=C3)C)=O)CC4=CC=CC=C4)C2=O)O)CCCN=C(N)N)C
Metabolite of Species Details
Microcystis aeruginosa (NCBI:txid1126) 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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Micropeptin EI992 (CHEBI:205279) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid
Manual Xref Database
9171894 ChemSpider
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