1.0
2012-01-13 17:26:08 UTC
2015-07-21 07:01:31 UTC
FDB029853
5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone
A polyphenol metabolite detected in biological fluids [PhenolExplorer]
5-(3,4-Dihydroxybenzyl)dihydrofuran-2(3H)-one
C11H12O4
208.2106
208.073558872
5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
OC1=C(O)C=C(CC2CCC(=O)O2)C=C1
InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2
ZNXXWTPQHVLMQT-UHFFFAOYSA-N
belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
Catechols
Organic compounds
Benzenoids
Phenols
Benzenediols
Aromatic heteromonocyclic compounds
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Benzene and substituted derivatives
Carbonyl compounds
Carboxylic acid esters
Gamma butyrolactones
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Organic oxides
Oxacyclic compounds
Tetrahydrofurans
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Aromatic heteromonocyclic compound
Carbonyl group
Carboxylic acid derivative
Carboxylic acid ester
Catechol
Gamma butyrolactone
Hydrocarbon derivative
Lactone
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Tetrahydrofuran
Solid
logp
1.47
logs
-2.18
solubility
1.38e+00 g/l
logp
1.62
pka_strongest_acidic
9.28
pka_strongest_basic
-6.3
iupac
5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
average_mass
208.2106
mono_mass
208.073558872
smiles
OC1=C(O)C=C(CC2CCC(=O)O2)C=C1
formula
C11H12O4
inchi
InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2
inchikey
ZNXXWTPQHVLMQT-UHFFFAOYSA-N
polar_surface_area
66.76
refractivity
53.31
polarizability
20.72
rotatable_bond_count
2
acceptor_count
3
donor_count
2
physiological_charge
0
formal_charge
0
Specdb::CMs
5551
Specdb::CMs
41185
Specdb::CMs
131698
Specdb::CMs
139432
Specdb::MsMs
69837
Specdb::MsMs
69838
Specdb::MsMs
69839
Specdb::MsMs
128199
Specdb::MsMs
128200
Specdb::MsMs
128201
Specdb::MsMs
2392345
Specdb::MsMs
2392346
Specdb::MsMs
2392347
Specdb::MsMs
2569886
Specdb::MsMs
2569887
Specdb::MsMs
2569888
HMDB29185