CHEBI:68087 - Grandilodine A, (rel)-

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Grandilodine A, (rel)-
ChEBI ID CHEBI:68087
Definition A natural product found in Kopsia grandifolia.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C24H30N2O6
Net Charge 0
Average Mass 442.50480
Monoisotopic Mass 442.21039
InChI InChI=1S/C24H30N2O6/c1-30-19(27)17-15-22-9-6-13-25(22)14-12-23(20(28)31-2)16-7-4-5-8-18(16)26(21(29)32-3)24(17,23)11-10-22/h4-5,7-8,17H,6,9-15H2,1-3H3/t17-,22+,23+,24+/m0/s1
InChIKey ROIFAUMINZFUQR-QKBJRNKPSA-N
SMILES COC(=O)[C@@H]1C[C@]23CCCN2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3
Metabolite of Species Details
Kopsia grandifolia (IPNI:60436655-2) Found in stem (BTO:0001300). Previous component: stem bark; stembark extract See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Grandilodine A, (rel)- (CHEBI:68087) has role metabolite (CHEBI:25212)
Grandilodine A, (rel)- (CHEBI:68087) is a indolyl carboxylic acid (CHEBI:46867)
Synonym Source
rel-Trimethyl (1R,9S,16R,18R)-2,12-diazapentacyclo[14.2.2.0[1,9].0[3,8].0[12,16]]icosa-3,5,7-triene-2,9,18-tricarboxylate ChEBI
Citation Waiting for Citations Type Source
21428274 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:azaspiro compound(CHEBI:35624); ISA:carbonyl compound(CHEBI:36586); ISA:aralkylamine(CHEBI:18000); ISA:N-alkylpyrrolidine(CHEBI:46775); ISA:benzenoid aromatic compound(CHEBI:33836); ISA:carbamate ester(CHEBI:23003); ISA:carboxylic ester(CHEBI:33308); ISA:tertiary amine(CHEBI:32876); ISA:organonitrogen compound(CHEBI:35352); ISA:ether(CHEBI:25698);