CHEBI:224008 - Aiorsellinate C

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Aiorsellinate C
ChEBI ID CHEBI:224008
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H30O9
Net Charge 0
Average Mass 414.451
Monoisotopic Mass 414.18898
InChI InChI=1S/C20H30O9/c1-10(2)5-6-12-13(22)7-11(3)16(19(12)28-4)20(27)29-9-15(24)18(26)17(25)14(23)8-21/h5,7,14-15,17-18,21-26H,6,8-9H2,1-4H3/t14-,15-,17-,18-/m1/s1
InChIKey CJROPEZBBBCXTK-JOCBIADPSA-N
SMILES O=C(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1=C(OC)C(=C(O)C=C1C)CC=C(C)C
Roles Classification
Chemical Role(s): 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 Aiorsellinate C (CHEBI:224008) is a methoxybenzoic acid (CHEBI:25238)
IUPAC Name
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 4-hydroxy-2-methoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate