CHEBI:206498 - ethyl nonactyl nonactate

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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 ethyl nonactyl nonactate
ChEBI ID CHEBI:206498
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H38O7
Net Charge 0
Average Mass 414.539
Monoisotopic Mass 414.26175
InChI InChI=1S/C22H38O7/c1-6-26-21(24)15(4)19-10-8-18(29-19)12-14(3)27-22(25)16(5)20-9-7-17(28-20)11-13(2)23/h13-20,23H,6-12H2,1-5H3/t13-,14+,15-,16+,17-,18+,19-,20+/m1/s1
InChIKey ZWKSCXUZDFPEQH-NPCDJYPASA-N
SMILES O=C(O[C@H](C[C@H]1O[C@@H]([C@H](C(=O)OCC)C)CC1)C)[C@H]([C@H]2O[C@@H](C[C@H](O)C)CC2)C
Metabolite of Species Details
Bacillus pumilus (NCBI:txid1408) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing ethyl nonactyl nonactate (CHEBI:206498) is a dicarboxylic acid (CHEBI:35692)
IUPAC Name
[(2S)-1-[(2S,5R)-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl] (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoate
Manual Xref Database
78437868 ChemSpider
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