1.0
2011-09-21 00:27:22 UTC
2015-07-21 06:57:37 UTC
FDB023279
3b,5a,6b-Cholestanetriol
3b,5a,6b-Cholestanetriol is a product of cholesterol oxidation found in human plasma. [HMDB]
3b,5a,6b-Trihydroxycholestane
3beta,5alpha,6beta-Cholestanetriol
3beta,5alpha,6beta-Trihydroxycholestane
3β,5α,6β-cholestanetriol
3β,5α,6β-trihydroxycholestane
5-alpha,6-beta-Dihydroxycholestanol
5alpha,6beta-Dihydroxycholestanol
Cholesta-3beta,5alpha,6beta-triol
Cholestane-3-b,5-a,6-b-triol
Cholestane-3-beta,5-alpha,6-beta-triol
Cholestane-3-β,5-α,6-β-triol
cholestane-3,5,6-triol
Cholestane-3b-5a,6b-triol
Cholestane-3beta-5alpha,6beta-triol
cholestane-3beta,5alpha,6beta-triol
Cholestane-3β-5α,6β-triol
CT
C27H48O3
420.6682
420.360345402
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol
cholestane-3β,5α,6β-triol
1253-84-5
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
YMMFNKXZULYSOQ-RUXQDQFYSA-N
belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.
Cholesterols and derivatives
Organic compounds
Lipids and lipid-like molecules
Steroids and steroid derivatives
Cholestane steroids
Aliphatic homopolycyclic compounds
3-beta-hydroxysteroids
6-hydroxysteroids
Cyclic alcohols and derivatives
Hydrocarbon derivatives
Polyols
Secondary alcohols
Tertiary alcohols
3-beta-hydroxysteroid
3-hydroxysteroid
5-hydroxysteroid
6-hydroxysteroid
Alcohol
Aliphatic homopolycyclic compound
Cholesterol
Cholesterol-skeleton
Cyclic alcohol
Hydrocarbon derivative
Hydroxysteroid
Organic oxygen compound
Organooxygen compound
Polyol
Secondary alcohol
Tertiary alcohol
3beta-hydroxy steroid
5alpha-hydroxy steroid
6beta-hydroxy steroid
Cholesterol and derivatives
Solid
logp
5.11
logs
-5.36
solubility
1.83e-03 g/l
logp
5.21
pka_strongest_acidic
13.29
pka_strongest_basic
-2.7
iupac
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7,8-triol
average_mass
420.6682
mono_mass
420.360345402
smiles
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C
formula
C27H48O3
inchi
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
inchikey
YMMFNKXZULYSOQ-RUXQDQFYSA-N
polar_surface_area
60.69
refractivity
122.61
polarizability
52.7
rotatable_bond_count
5
acceptor_count
3
donor_count
3
physiological_charge
0
formal_charge
0
Specdb::CMs
16909
Specdb::CMs
38683
Specdb::CMs
136703
Specdb::CMs
144437
Specdb::MsMs
303403
Specdb::MsMs
303404
Specdb::MsMs
303405
Specdb::MsMs
346333
Specdb::MsMs
346334
Specdb::MsMs
346335
Specdb::MsMs
2401847
Specdb::MsMs
2401848
Specdb::MsMs
2401849
Specdb::MsMs
2533980
Specdb::MsMs
2533981
Specdb::MsMs
2533982
HMDB03990
#<Reference:0x00005556762c1510>
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