CHEBI:203561 - Micropeptin E

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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 E
ChEBI ID CHEBI:203561
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C50H71N7O14
Net Charge 0
Average Mass 994.153
Monoisotopic Mass 993.50590
InChI InChI=1S/C50H71N7O14/c1-8-9-10-11-39(60)51-34(21-23-41(62)63)44(64)55-43-29(6)71-50(70)42(28(4)5)54-46(66)37(26-31-14-18-33(59)19-15-31)56(7)49(69)38(24-27(2)3)57-40(61)22-20-35(48(57)68)52-45(65)36(53-47(43)67)25-30-12-16-32(58)17-13-30/h12-19,27-29,34-38,40,42-43,58-59,61H,8-11,20-26H2,1-7H3,(H,51,60)(H,52,65)(H,53,67)(H,54,66)(H,55,64)(H,62,63)/t29-,34+,35+,36+,37+,38+,40-,42+,43+/m1/s1
InChIKey ACMHKGWLZHYQFH-YEZRCUTOSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CCCCC)CCC(=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]1C(C)C)=O)CC3=CC=C(O)C=C3)C)=O)CC(C)C)C2=O)O)CC4=CC=C(O)C=C4)C
Metabolite of Species Details
Microcystis aeruginosa NIES-100 (NCBI:txid449444) 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 E (CHEBI:203561) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(4S)-4-(hexanoylamino)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-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]-5-oxopentanoic acid
Manual Xref Database
24620523 ChemSpider
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