1.0
2020-04-20 17:42:57 UTC
2020-04-21 18:02:46 UTC
FDB112199
24,25-Dihydroxyvitamin D
C27H44O3
416.6365
416.329045274
(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
24,25-dihydroxyvitamin
[H][C@@]12CC[C@H]([C@H](C)CCC(O)C(C)(C)O)[C@@]1(C)CCC\C2=C/C=C1/C[C@H](O)CCC1=C
InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22-,23-,24+,25?,27-/m1/s1
FCKJYANJHNLEEP-OIMXRAFZSA-N
belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
Vitamin D and derivatives
Organic compounds
Lipids and lipid-like molecules
Steroids and steroid derivatives
Vitamin D and derivatives
Aliphatic homopolycyclic compounds
Cyclic alcohols and derivatives
Hydrocarbon derivatives
Secondary alcohols
Tertiary alcohols
Triterpenoids
Alcohol
Aliphatic homopolycyclic compound
Cyclic alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Secondary alcohol
Tertiary alcohol
Triterpenoid
logp
5.47
logs
-4.69
solubility
8.44e-03 g/l
logp
4.58
pka_strongest_acidic
13.85
pka_strongest_basic
-1.3
iupac
(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
average_mass
416.6365
mono_mass
416.329045274
smiles
[H][C@@]12CC[C@H]([C@H](C)CCC(O)C(C)(C)O)[C@@]1(C)CCC\C2=C/C=C1/C[C@H](O)CCC1=C
formula
C27H44O3
inchi
InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22-,23-,24+,25?,27-/m1/s1
inchikey
FCKJYANJHNLEEP-OIMXRAFZSA-N
polar_surface_area
60.69
refractivity
126.42
polarizability
50.98
rotatable_bond_count
6
acceptor_count
3
donor_count
3
physiological_charge
0
formal_charge
0
Specdb::MsMs
300922
Specdb::MsMs
300923
Specdb::MsMs
300924
Specdb::MsMs
343309
Specdb::MsMs
343310
Specdb::MsMs
343311
Specdb::MsMs
2307192
Specdb::MsMs
2307193
Specdb::MsMs
2307194
Specdb::MsMs
2654492
Specdb::MsMs
2654493
Specdb::MsMs
2654494
Specdb::CMs
15744
Specdb::CMs
37529
Specdb::CMs
147116
Specdb::CMs
1062359
Specdb::CMs
1062361
Specdb::CMs
1062363
Specdb::CMs
1062365
Specdb::CMs
1062367
Specdb::CMs
1062369
Specdb::CMs
1062371
Specdb::CMs
1062373
Specdb::CMs
1062375
Specdb::CMs
1062377
Specdb::CMs
1062379
Specdb::CMs
1062380
Specdb::CMs
1062382
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