1.0
2012-01-13 17:26:09 UTC
2015-07-21 07:01:31 UTC
FDB029855
5-(3',4'-Dihydroxyphenyl)-valeric acid
A polyphenol metabolite detected in biological fluids [PhenolExplorer]
C11H14O4
210.2265
210.089208936
5-(3,4-dihydroxyphenyl)pentanoic acid
5-(3,4-dihydroxyphenyl)pentanoic acid
OC(=O)CCCCC1=CC(O)=C(O)C=C1
InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)
KTDWBJGUMIZRHU-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 homomonocyclic compounds
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Benzene and substituted derivatives
Carbonyl compounds
Carboxylic acids
Hydrocarbon derivatives
Hydroxy fatty acids
Medium-chain fatty acids
Monocarboxylic acids and derivatives
Organic oxides
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Aromatic homomonocyclic compound
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Catechol
Fatty acid
Fatty acyl
Hydrocarbon derivative
Hydroxy fatty acid
Medium-chain fatty acid
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organooxygen compound
Solid
logp
1.87
logs
-2.49
solubility
6.79e-01 g/l
logp
2.34
pka_strongest_acidic
4.05
pka_strongest_basic
-6.2
iupac
5-(3,4-dihydroxyphenyl)pentanoic acid
average_mass
210.2265
mono_mass
210.089208936
smiles
OC(=O)CCCCC1=CC(O)=C(O)C=C1
formula
C11H14O4
inchi
InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7,12-13H,1-4H2,(H,14,15)
inchikey
KTDWBJGUMIZRHU-UHFFFAOYSA-N
polar_surface_area
77.76
refractivity
55.13
polarizability
22.01
rotatable_bond_count
5
acceptor_count
4
donor_count
3
physiological_charge
-1
formal_charge
0
Specdb::CMs
5955
Specdb::CMs
41213
Specdb::CMs
155229
Specdb::MsIr
3378
Specdb::MsIr
3379
Specdb::MsIr
3380
Specdb::MsMs
241312
Specdb::MsMs
241313
Specdb::MsMs
241314
Specdb::MsMs
243367
Specdb::MsMs
243368
Specdb::MsMs
243369
Specdb::MsMs
2684226
Specdb::MsMs
2684227
Specdb::MsMs
2684228
Specdb::MsMs
3024210
Specdb::MsMs
3024211
Specdb::MsMs
3024212
HMDB29233