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CHEBI:213403 - P-nitrobenzoate

ChEBI IDCHEBI:213403
ChEBI NameP-nitrobenzoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H29NO10
Net Charge0
Average Mass539.537
Monoisotopic Mass539.17915
SMILESCCCC[C@@H]1CC2=C(C(=O)OC2=O)[C@H]([C@@H](CCCC)OC(=O)c2ccc([N+](=O)[O-])cc2)CC2=C1C(=O)OC2=O
InChIInChI=1S/C28H29NO10/c1-3-5-7-16-13-19-23(28(34)39-25(19)31)18(14-20-22(16)27(33)38-26(20)32)21(8-6-4-2)37-24(30)15-9-11-17(12-10-15)29(35)36/h9-12,16,18,21H,3-8,13-14H2,1-2H3/t16-,18+,21-/m1/s1
InChIKeyRHZNXHJLYYEIDG-PLMTUMEDSA-N
Species of MetaboliteComponentSourceComments
Diffractella curvata (ncbitaxon:2819868) - PubMed (34094403)
ChEBI Ontology
Outgoing Relation(s)
P-nitrobenzoate (CHEBI:213403) has functional parent hexacarboxylic acid (CHEBI:59359)
P-nitrobenzoate (CHEBI:213403) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(1R)-1-[(2R,9R)-9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl]pentyl] 4-nitrobenzoate