CHEBI:215587 - Oscillapeptilide 97-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 Oscillapeptilide 97-A
ChEBI ID CHEBI:215587
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H75N9O13
Net Charge 0
Average Mass 1046.233
Monoisotopic Mass 1045.54843
InChI InChI=1S/C53H75N9O13/c1-9-30(4)44-53(73)75-31(5)45(59-46(66)36(21-23-42(54)64)55-48(68)39-16-13-25-61(39)32(6)63)50(70)57-38(26-29(2)3)47(67)56-37-22-24-43(65)62(51(37)71)41(28-33-14-11-10-12-15-33)52(72)60(7)40(49(69)58-44)27-34-17-19-35(74-8)20-18-34/h10-12,14-15,17-20,29-31,36-41,43-45,65H,9,13,16,21-28H2,1-8H3,(H2,54,64)(H,55,68)(H,56,67)(H,57,70)(H,58,69)(H,59,66)/t30-,31+,36-,37-,38-,39-,40-,41-,43+,44-,45-/m0/s1
InChIKey FQTOZJUPMXZERB-HYOFZHFKSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)C)CCC2)CCC(=O)N)C(=O)N[C@H](C(=O)N[C@H]3CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1[C@H](CC)C)=O)CC4=CC=C(OC)C=C4)C)=O)CC5=CC=CC=C5)C3=O)O)CC(C)C)C
Metabolite of Species Details
Planktothrix agardhii (NCBI:txid1160) 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 Oscillapeptilide 97-A (CHEBI:215587) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
Manual Xref Database
78441533 ChemSpider
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