CHEBI:201782 - Micropeptin 88-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 88-E
ChEBI ID CHEBI:201782
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C54H78N8O14
Net Charge 0
Average Mass 1063.260
Monoisotopic Mass 1062.56375
InChI InChI=1S/C54H78N8O14/c1-10-15-41(64)55-39(27-34-18-20-35(63)21-19-34)48(68)57-37(53(73)74)22-24-42(65)59-45-32(8)76-54(75)44(31(7)11-2)60-49(69)40(28-33-16-13-12-14-17-33)61(9)52(72)46(30(5)6)62-43(66)25-23-36(51(62)71)56-47(67)38(26-29(3)4)58-50(45)70/h12-14,16-21,29-32,36-40,43-46,63,66H,10-11,15,22-28H2,1-9H3,(H,55,64)(H,56,67)(H,57,68)(H,58,70)(H,59,65)(H,60,69)(H,73,74)/t31-,32+,36?,37?,38-,39-,40-,43+,44-,45-,46-/m0/s1
InChIKey HVAAQTDXUSPMLD-PHGCHNNYSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)CCC(NC(=O)[C@@H](NC(=O)CCC)CC2=CC=C(O)C=C2)C(=O)O)C(=O)N[C@H](C(=O)NC3CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1[C@H](CC)C)=O)CC4=CC=CC=C4)C)=O)C(C)C)C3=O)O)CC(C)C)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-E (CHEBI:201782) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
5-[[(2S,5S,8S,11R,12S,15S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-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]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Manual Xref Database
78436774 ChemSpider
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