CHEBI:181740 - SCHEMBL21397201

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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 SCHEMBL21397201
ChEBI ID CHEBI:181740
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H31NO5
Net Charge 0
Average Mass 401.503
Monoisotopic Mass 401.22022
InChI InChI=1S/C23H31NO5/c1-13-6-5-7-18-22(13,3)9-8-14(2)23(18,4)11-15-20(28)16(24-12-19(26)27)10-17(25)21(15)29/h6,10,14,18,24,28H,5,7-9,11-12H2,1-4H3,(H,26,27)
InChIKey WDMPTRNBGBEFTI-UHFFFAOYSA-N
SMILES OC1=C(CC2(C3C(CCC2C)(C(=CCC3)C)C)C)C(=O)C(=O)C=C1NCC(O)=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing SCHEMBL21397201 (CHEBI:181740) is a α-amino acid (CHEBI:33704)
IUPAC Name
2-[[5-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]acetic acid