CHEBI:88735 - 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid
ChEBI ID CHEBI:88735
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C19H26O8
Net Charge 0
Average Mass 382.406
Monoisotopic Mass 382.16277
InChI InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1
InChIKey ABOLXXZAJIAUGR-JPMMFUSZSA-N
SMILES O1[C@@H](OC(=O)C(C2=CC=C(CC(C)C)C=C2)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood (UBERON:0000178). See: PubMed
ChEBI Ontology
Outgoing 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid (CHEBI:88735) is a terpene glycoside (CHEBI:61777)
Synonyms Sources
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-(2-methylpropyl)phenyl]propanoyl}oxy)oxane-2-carboxylic acid HMDB
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid HMDB
1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid HMDB
1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid HMDB
1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid HMDB
1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid HMDB
Ibuprofen acyl glucuronide HMDB
Ibuprofen acyl-beta-D-glucuronide HMDB
Manual Xrefs Databases
Beta-D-Glucuronides MetaCyc
HMDB0010343 HMDB
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Registry Number Type Source
115075-59-7 CAS Registry Number KEGG COMPOUND
Citations Waiting for Citations Types Sources
7587932 PubMed citation Europe PMC
7781263 PubMed citation Europe PMC
8496270 PubMed citation Europe PMC