1.0
2020-04-20 17:57:05 UTC
2020-04-21 18:03:02 UTC
FDB112223
15-Deoxy-d-12,14-PGJ2
C20H28O3
316.4345
316.203844762
(5Z)-7-[(1S,5E)-5-[(2E)-oct-2-en-1-ylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
delta12,14-PGJ2
CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(O)=O)C=CC1=O
InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1
VHRUMKCAEVRUBK-GODQJPCRSA-N
belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
Prostaglandins and related compounds
Organic compounds
Lipids and lipid-like molecules
Fatty Acyls
Eicosanoids
Aliphatic homomonocyclic compounds
Carboxylic acids
Cyclic ketones
Hydrocarbon derivatives
Long-chain fatty acids
Monocarboxylic acids and derivatives
Organic oxides
Unsaturated fatty acids
Aliphatic homomonocyclic compound
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Cyclic ketone
Fatty acid
Hydrocarbon derivative
Ketone
Long-chain fatty acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Prostaglandin skeleton
Unsaturated fatty acid
Prostaglandins
Prostaglandins
prostaglandins J
logp
5.39
logs
-5.02
solubility
3.00e-03 g/l
logp
5.46
pka_strongest_acidic
4.66
pka_strongest_basic
-5
iupac
(5Z)-7-[(1S,5E)-5-[(2E)-oct-2-en-1-ylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
average_mass
316.4345
mono_mass
316.203844762
smiles
CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(O)=O)C=CC1=O
formula
C20H28O3
inchi
InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1
inchikey
VHRUMKCAEVRUBK-GODQJPCRSA-N
polar_surface_area
54.37
refractivity
98.45
polarizability
37.49
rotatable_bond_count
11
acceptor_count
3
donor_count
1
physiological_charge
-1
formal_charge
0
Specdb::CMs
17129
Specdb::CMs
38853
Specdb::CMs
157532
Specdb::MsMs
97755
Specdb::MsMs
97756
Specdb::MsMs
97757
Specdb::MsMs
162528
Specdb::MsMs
162529
Specdb::MsMs
162530
Specdb::MsMs
2415829
Specdb::MsMs
2415830
Specdb::MsMs
2415831
Specdb::MsMs
2545968
Specdb::MsMs
2545969
Specdb::MsMs
2545970
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