CHEBI:189374 - Aculin B

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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 Aculin B
ChEBI ID CHEBI:189374
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H35NO7
Net Charge 0
Average Mass 473.566
Monoisotopic Mass 473.24135
InChI InChI=1S/C26H35NO7/c1-4-16-11-21(29)26(3)18(16)8-7-15(2)10-22(26)34-25(32)19-6-5-9-27(19)23(30)12-17-14-33-24(31)13-20(17)28/h7,11,17-19,22,24,31H,4-6,8-10,12-14H2,1-3H3/t17?,18?,19?,22-,24?,26-/m0/s1
InChIKey SFUBFTGOYAYJGE-CVKLGVJQSA-N
SMILES O([C@@H]1[C@]2(C(C(=CC2=O)CC)CC=C(C1)C)C)C(=O)C3N(CCC3)C(=O)CC4COC(O)CC4=O
Metabolite of Species Details
Arabidopsis thaliana (NCBI:txid3702) Found in leaf (BTO:0000713). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing Aculin B (CHEBI:189374) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name
[(3aR,4S)-1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl] 1-[2-(6-hydroxy-4-oxooxan-3-yl)acetyl]pyrrolidine-2-carboxylate
Manual Xref Database
78445492 ChemSpider
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