1.0
2011-09-21 00:05:43 UTC
2015-10-09 22:33:41 UTC
FDB021951
3-Hydroxysuberic acid
3-Hydroxysuberic acid is a metabolite derived from the w-oxidation of 3-hydroxy fatty acids and the subsequent beta-oxidation of longer-chain 3-hydroxy dicarboxylic acids (PMID 2001377). It has been found increased in ketoaciduria (PMID 1591279) [HMDB]
3-Hydroxyoctanedioate
3-Hydroxyoctanedioic acid
3-Hydroxysuberate
3-Hydroxysuberic acid
C8H14O5
190.1938
190.084123558
3-hydroxyoctanedioic acid
3-hydroxysuberic acid
73141-47-6
OC(CCCCC(O)=O)CC(O)=O
InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)
ARJZZFJXSNJKGR-UHFFFAOYSA-N
belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
Medium-chain hydroxy acids and derivatives
Organic compounds
Organic acids and derivatives
Hydroxy acids and derivatives
Medium-chain hydroxy acids and derivatives
Aliphatic acyclic compounds
Beta hydroxy acids and derivatives
Carbonyl compounds
Carboxylic acids
Dicarboxylic acids and derivatives
Hydrocarbon derivatives
Hydroxy fatty acids
Medium-chain fatty acids
Organic oxides
Secondary alcohols
Alcohol
Aliphatic acyclic compound
Beta-hydroxy acid
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Hydrocarbon derivative
Hydroxy fatty acid
Medium-chain fatty acid
Medium-chain hydroxy acid
Organic oxide
Organic oxygen compound
Organooxygen compound
Secondary alcohol
3-hydroxy carboxylic acid
Dicarboxylic acids
dicarboxylic acid
Solid
logp
-0.17
logs
-0.99
solubility
1.95e+01 g/l
logp
0.15
pka_strongest_acidic
3.94
pka_strongest_basic
-2.8
iupac
3-hydroxyoctanedioic acid
average_mass
190.1938
mono_mass
190.084123558
smiles
OC(CCCCC(O)=O)CC(O)=O
formula
C8H14O5
inchi
InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)
inchikey
ARJZZFJXSNJKGR-UHFFFAOYSA-N
polar_surface_area
94.83
refractivity
43.46
polarizability
19.14
rotatable_bond_count
7
acceptor_count
5
donor_count
3
physiological_charge
-2
formal_charge
0
Specdb::NmrTwoD
1274
Specdb::MsIr
415
Specdb::MsIr
416
Specdb::MsIr
417
Specdb::NmrOneD
1331
Specdb::NmrOneD
143490
Specdb::NmrOneD
143491
Specdb::NmrOneD
143492
Specdb::NmrOneD
143493
Specdb::NmrOneD
143494
Specdb::NmrOneD
143495
Specdb::NmrOneD
143496
Specdb::NmrOneD
143497
Specdb::NmrOneD
143498
Specdb::NmrOneD
143499
Specdb::NmrOneD
143500
Specdb::NmrOneD
143501
Specdb::NmrOneD
143502
Specdb::NmrOneD
143503
Specdb::NmrOneD
143504
Specdb::NmrOneD
143505
Specdb::NmrOneD
143506
Specdb::NmrOneD
143507
Specdb::NmrOneD
143508
Specdb::NmrOneD
143509
Specdb::CMs
20427
Specdb::CMs
37432
Specdb::CMs
164824
Specdb::CMs
1058466
Specdb::CMs
1058468
Specdb::CMs
1058470
Specdb::CMs
1058472
Specdb::CMs
1058473
Specdb::CMs
1058475
Specdb::CMs
1058477
Specdb::CMs
1058479
Specdb::CMs
1058480
Specdb::CMs
1058482
Specdb::CMs
1058484
Specdb::CMs
1058486
Specdb::CMs
1058488
Specdb::MsMs
537
Specdb::MsMs
538
Specdb::MsMs
539
Specdb::MsMs
311479
Specdb::MsMs
311480
Specdb::MsMs
311481
Specdb::MsMs
356491
Specdb::MsMs
356492
Specdb::MsMs
356493
Specdb::MsMs
2233791
Specdb::MsMs
2235133
Specdb::MsMs
3038537
Specdb::MsMs
3038538
Specdb::MsMs
3038539
Specdb::MsMs
3101489
Specdb::MsMs
3101490
Specdb::MsMs
3101491
HMDB00325
#<Reference:0x00005556760c6788>
#<Reference:0x00005556760c65d0>
#<Reference:0x00005556760c6418>
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823