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CHEBI:189374 - Aculin B

ChEBI IDCHEBI:189374
ChEBI NameAculin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H35NO7
Net Charge0
Average Mass473.566
Monoisotopic Mass473.24135
SMILESCCC1=CC(=O)[C@]2(C)C1CC=C(C)C[C@@H]2OC(=O)C1CCCN1C(=O)CC1COC(O)CC1=O
InChIInChI=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
InChIKeySFUBFTGOYAYJGE-CVKLGVJQSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702) leaf (BTO:0000713) MetaboLights (MTBLS3997)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
78445492ChemSpider