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CHEBI:73982 - (3R,4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one

ChEBI IDCHEBI:73982
ChEBI Name(3R,4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one
Stars
ASCII Name(3R,4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one
DefinitionA butan-4-olide that is γ-butyrolactone with a 6-methylheptanoyl substituent at position 3 and a hydroxymethyl substituent at position 4 (the 3R,4R-stereoisomer).
Last Modified1 July 2020
Submittermwilliams
DownloadsMolfile
FormulaC13H22O4
Net Charge0
Average Mass242.315
Monoisotopic Mass242.15181
SMILES[H][C@@]1(CO)COC(=O)[C@@]1([H])C(=O)CCCCC(C)C
InChIInChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12-/m1/s1
InChIKeyREAWNMHCBIUKLZ-ZYHUDNBSSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
(3R,4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one (CHEBI:73982) has functional parent γ-butyrolactone (CHEBI:42639)
(3R,4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one (CHEBI:73982) has role metabolite (CHEBI:25212)
(3R,4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one (CHEBI:73982) is a butan-4-olide (CHEBI:22950)
(3R,4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one (CHEBI:73982) is a primary alcohol (CHEBI:15734)
IUPAC Name 
(3R,4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)dihydrofuran-2(3H)-one
Synonyms  Source
A-FactorChEBI
3β-(6-methylheptanoyl)-4α-(hydroxymethyl)-4,5-dihydrofuran-2(3H)-oneChEBI
Manual XrefsDatabases
CPD-10135MetaCyc
Registry NumbersSources
Reaxys:4747237Reaxys
CAS:51311-41-2ChemIDplus
Citations