1.02011-09-21 00:21:07 UTC2015-07-21 06:57:24 UTCFDB022885SolerolSolerol is a volatile component identified in extracts of grape wines and numerous fruits, with aroma being among the most important factors in determining wine character and quality. (PMID: 11052736). Solerol (4,5-dihydroxyhexanoic acid lactone) also appears to be a marker for Succinic semialdehyde dehydrogenase (SSADH) deficiency and probably arises from the reaction of succinic semialdehyde with an intermediate in the pyruvate dehydrogenase pathway (PMID: 3126356). SSADH is a defect in gamma-aminobutyric acid catabolism, resulting in the accumulation of gamma-hydroxybutyric acid (GHB) and causing neurological and cognitive disorders of varying severity. [HMDB]4,5-dihydroxyhexanoate4,5-dihydroxyhexanoic acid4,5-dihydroxyhexanoic acid lactone4,5-dihydroxyhexanoic acid-g-lactone4,5-dihydroxyhexanoic acid-gamma-lactoneC6H10O4146.1412146.0579088085,6-dihydroxyoxepan-2-onesolerole27610-27-1OC1CCC(=O)OCC1OInChI=1S/C6H10O4/c7-4-1-2-6(9)10-3-5(4)8/h4-5,7-8H,1-3H2QFCPIZSGDXQFDK-UHFFFAOYSA-N belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.LactonesOrganic compoundsOrganoheterocyclic compoundsLactonesAliphatic heteromonocyclic compounds1,2-diolsCarbonyl compoundsCarboxylic acid estersHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compoundsOxepanesSecondary alcohols1,2-diolAlcoholAliphatic heteromonocyclic compoundCaprolactoneCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterHydrocarbon derivativeLactoneMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundOxacycleOxepaneSecondary alcoholSolidlogp-1.18logs0.74solubility8.04e+02 g/llogp-1.1pka_strongest_acidic13.33pka_strongest_basic-3.2iupac5,6-dihydroxyoxepan-2-oneaverage_mass146.1412mono_mass146.057908808smilesOC1CCC(=O)OCC1OformulaC6H10O4inchiInChI=1S/C6H10O4/c7-4-1-2-6(9)10-3-5(4)8/h4-5,7-8H,1-3H2inchikeyQFCPIZSGDXQFDK-UHFFFAOYSA-Npolar_surface_area66.76refractivity32.23polarizability13.64rotatable_bond_count0acceptor_count3donor_count2physiological_charge0formal_charge0Specdb::CMs11389Specdb::CMs38297Specdb::CMs167315Specdb::NmrOneD149120Specdb::NmrOneD149121Specdb::NmrOneD149122Specdb::NmrOneD149123Specdb::NmrOneD149124Specdb::NmrOneD149125Specdb::NmrOneD149126Specdb::NmrOneD149127Specdb::NmrOneD149128Specdb::NmrOneD149129Specdb::NmrOneD149130Specdb::NmrOneD149131Specdb::NmrOneD149132Specdb::NmrOneD149133Specdb::NmrOneD149134Specdb::NmrOneD149135Specdb::NmrOneD149136Specdb::NmrOneD149137Specdb::NmrOneD149138Specdb::NmrOneD149139Specdb::MsMs65148Specdb::MsMs65149Specdb::MsMs65150Specdb::MsMs122490Specdb::MsMs122491Specdb::MsMs122492Specdb::MsMs2411554Specdb::MsMs2411555Specdb::MsMs2411556Specdb::MsMs2550633Specdb::MsMs2550634Specdb::MsMs2550635HMDB02173#<Reference:0x00005556762f26d8>#<Reference:0x00005556762f2430>