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CHEBI:132928 - methyl (+)-pentacycloanammoxate

ChEBI IDCHEBI:132928
ChEBI Namemethyl (+)-pentacycloanammoxate
Stars
DefinitionA fatty acid methyl ester resulting from the formal condensation of the carboxy group of (+)-pentacycloanammoxic acid with methanol.
Last Modified28 February 2018
Submittermbuss
DownloadsMolfile
FormulaC21H32O2
Net Charge0
Average Mass316.485
Monoisotopic Mass316.24023
SMILES[H][C@]12CC[C@@]1([H])[C@@]1([H])[C@]2([H])[C@]2([H])[C@@]3([H])C[C@H](CCCCCCCC(=O)OC)[C@@]3([H])[C@@]21[H]
InChIInChI=1S/C21H32O2/c1-23-16(22)8-6-4-2-3-5-7-12-11-15-17(12)21-19-14-10-9-13(14)18(19)20(15)21/h12-15,17-21H,2-11H2,1H3/t12-,13-,14+,15-,17+,18+,19-,20-,21+/m0/s1
InChIKeyKEHCOLZYLZEADP-RRKMFVJESA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
methyl (+)-pentacycloanammoxate (CHEBI:132928) has functional parent (+)-pentacycloanammoxic acid (CHEBI:132927)
methyl (+)-pentacycloanammoxate (CHEBI:132928) has functional parent octanoic acid (CHEBI:28837)
methyl (+)-pentacycloanammoxate (CHEBI:132928) is a carbocyclic fatty acid (CHEBI:35744)
methyl (+)-pentacycloanammoxate (CHEBI:132928) is a fatty acid methyl ester (CHEBI:4986)
methyl (+)-pentacycloanammoxate (CHEBI:132928) is a ladderane (CHEBI:85034)
IUPAC Name 
methyl 8-[(1S,2R,3R,4S,6S,7S,8S,9S,12R)-pentacyclo[6.4.0.02,7.03,6.09,12]dodecan-4-yl]octanoate
Synonyms  Source
C20-[5]-ladderane fatty acid methyl esterChEBI
methyl pentacycloanammoxateChEBI
pentacycloanammoxic acid methyl esterChEBI
methyl 8-(pentacyclo[6.4.0.02,7.03,6.09,12]dodec-4-yl)octanoateChEBI
(+)-pentacycloanammoxic acid methyl esterChEBI
Citations