1.0
2020-04-06 10:58:34 UTC
2020-04-06 23:43:20 UTC
FDB111635
3beta-Hydroxy-5-cholestenoic acid
C27H44O3
416.646
416.329045277
(2R,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid
(2R,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@@H](C)C(O)=O
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
WVXOMPRLWLXFAP-KQOPCUSDSA-N
belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.
Monohydroxy bile acids, alcohols and derivatives
Organic compounds
Lipids and lipid-like molecules
Steroids and steroid derivatives
Bile acids, alcohols and derivatives
Aliphatic homopolycyclic compounds
3-beta-hydroxy delta-5-steroids
3-beta-hydroxysteroids
Carbonyl compounds
Carboxylic acids
Cyclic alcohols and derivatives
Delta-5-steroids
Hydrocarbon derivatives
Hydroxy fatty acids
Medium-chain fatty acids
Monocarboxylic acids and derivatives
Organic oxides
Secondary alcohols
Steroid acids
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Alcohol
Aliphatic homopolycyclic compound
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Cyclic alcohol
Delta-5-steroid
Fatty acyl
Hydrocarbon derivative
Hydroxy fatty acid
Hydroxysteroid
Medium-chain fatty acid
Monocarboxylic acid or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Secondary alcohol
Steroid acid
3beta-hydroxycholest-5-en-26-oic acid
C27 bile acids, alcohols, and derivatives
logp
5.57
logs
-5.93
solubility
4.85e-04 g/l
logp
6.05
pka_strongest_acidic
4.83
pka_strongest_basic
-1.4
iupac
(2R,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid
average_mass
416.646
mono_mass
416.329045277
smiles
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@@H](C)C(O)=O
formula
C27H44O3
inchi
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
inchikey
WVXOMPRLWLXFAP-KQOPCUSDSA-N
polar_surface_area
57.53
refractivity
122.31
polarizability
51.55
rotatable_bond_count
6
acceptor_count
3
donor_count
2
physiological_charge
-1
formal_charge
0
Specdb::CMs
147454
Specdb::MsMs
2441068
Specdb::MsMs
2441069
Specdb::MsMs
2441070
Specdb::MsMs
2524260
Specdb::MsMs
2524261
Specdb::MsMs
2524262
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