1.0
2011-09-21 00:10:40 UTC
2015-10-09 22:29:36 UTC
FDB022235
Pregnenolone sulfate
Pregnenolone sulfate, a neurosteroid, is a metabolite of Pregnenolone. It is found in the brain and central nervous system. [HMDB]
5-Pregnen-3b-sulfate-20-one
5-Pregnen-3b-sulphate-20-one
Pregn-5-en-20-on-3b-yl sulfurate
Pregn-5-en-20-on-3b-yl sulfuric acid
Pregn-5-en-20-one-3b-yl sulfate
Pregn-5-en-20-one-3b-yl sulphate
Pregnenolone 3-sulfate
Pregnenolone 3-sulphate
Pregnenolone 3b-sulfate
Pregnenolone 3b-sulphate
Pregnenolone hydrogen sulfate
Pregnenolone hydrogen sulphate
Pregnenolone monosulfate
Pregnenolone monosulphate
Pregnenolone sulfate
Pregnenolone sulfic acid
Pregnenolone sulphate
C21H32O5S
396.541
396.197044824
[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid
[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid
1247-64-9
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O
InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15?,16-,17+,18-,19-,20-,21+/m0/s1
DIJBBUIOWGGQOP-OZIWPBGVSA-N
belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.
Sulfated steroids
Organic compounds
Lipids and lipid-like molecules
Steroids and steroid derivatives
Sulfated steroids
Aliphatic homopolycyclic compounds
20-oxosteroids
Alkyl sulfates
Delta-5-steroids
Hydrocarbon derivatives
Ketones
Organic oxides
Pregnane steroids
Sulfuric acid monoesters
20-oxosteroid
Aliphatic homopolycyclic compound
Alkyl sulfate
Carbonyl group
Delta-5-steroid
Hydrocarbon derivative
Ketone
Organic oxide
Organic oxygen compound
Organic sulfuric acid or derivatives
Organooxygen compound
Oxosteroid
Pregnane-skeleton
Sulfate-ester
Sulfated steroid skeleton
Sulfuric acid ester
Sulfuric acid monoester
Solid
logp
0.98
logs
-5.49
solubility
1.29e-03 g/l
logp
3.64
pka_strongest_acidic
-1.4
pka_strongest_basic
-7.4
iupac
[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid
average_mass
396.541
mono_mass
396.197044824
smiles
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O
formula
C21H32O5S
inchi
InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15?,16-,17+,18-,19-,20-,21+/m0/s1
inchikey
DIJBBUIOWGGQOP-OZIWPBGVSA-N
polar_surface_area
80.67
refractivity
103.75
polarizability
43.84
rotatable_bond_count
3
acceptor_count
4
donor_count
1
physiological_charge
-1
formal_charge
0
Specdb::NmrOneD
1535
Specdb::CMs
23827
Specdb::CMs
166882
Specdb::NmrTwoD
1480
Specdb::MsMs
94857
Specdb::MsMs
94858
Specdb::MsMs
94859
Specdb::MsMs
158988
Specdb::MsMs
158989
Specdb::MsMs
158990
Specdb::MsMs
2753395
Specdb::MsMs
2753396
Specdb::MsMs
2753397
Specdb::MsMs
2952414
Specdb::MsMs
2952415
Specdb::MsMs
2952416
HMDB00774
#<Reference:0x0000555673ffb2d8>
#<Reference:0x0000555673ffb120>
#<Reference:0x0000555673ffaf40>
#<Reference:0x0000555673ffad88>
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