1.0
2020-04-20 17:17:04 UTC
2020-04-21 18:01:43 UTC
FDB112156
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)
C33H50O10
606.7441
606.34039782
(2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(=O)C(C)(C)O
InChI=1S/C33H50O10/c1-17-8-11-21(34)16-20(17)10-9-19-7-6-14-33(5)22(12-13-23(19)33)18(2)15-24(29(38)32(3,4)41)42-31-27(37)25(35)26(36)28(43-31)30(39)40/h9-10,18,21-28,31,34-37,41H,1,6-8,11-16H2,2-5H3,(H,39,40)/b19-9+,20-10-/t18-,21+,22-,23+,24+,25+,26+,27-,28+,31?,33-/m1/s1
USYNZBLVOOXNSN-ARRWHRBTSA-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 heteropolycyclic compounds
Acetals
Acyloins
Alkyl glycosides
Alpha-hydroxy ketones
Beta hydroxy acids and derivatives
Carboxylic acids
Cyclic alcohols and derivatives
Fatty acyl glycosides of mono- and disaccharides
Hydrocarbon derivatives
Monocarboxylic acids and derivatives
Monosaccharides
O-glucuronides
O-glycosyl compounds
Organic oxides
Oxacyclic compounds
Oxanes
Polyols
Pyrans
Secondary alcohols
Tertiary alcohols
Triterpenoids
1-o-glucuronide
Acetal
Acyloin
Alcohol
Aliphatic heteropolycyclic compound
Alkyl glycoside
Alpha-hydroxy ketone
Beta-hydroxy acid
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Cyclic alcohol
Fatty acyl
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Glucuronic acid or derivatives
Glycosyl compound
Hydrocarbon derivative
Hydroxy acid
Ketone
Monocarboxylic acid or derivatives
Monosaccharide
O-glucuronide
O-glycosyl compound
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Oxane
Polyol
Pyran
Secondary alcohol
Tertiary alcohol
Triterpenoid
Glucuronides
logp
2.73
logs
-3.87
solubility
8.17e-02 g/l
logp
2.82
pka_strongest_acidic
3.53
pka_strongest_basic
-1.3
iupac
(2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
average_mass
606.7441
mono_mass
606.34039782
smiles
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(=O)C(C)(C)O
formula
C33H50O10
inchi
InChI=1S/C33H50O10/c1-17-8-11-21(34)16-20(17)10-9-19-7-6-14-33(5)22(12-13-23(19)33)18(2)15-24(29(38)32(3,4)41)42-31-27(37)25(35)26(36)28(43-31)30(39)40/h9-10,18,21-28,31,34-37,41H,1,6-8,11-16H2,2-5H3,(H,39,40)/b19-9+,20-10-/t18-,21+,22-,23+,24+,25+,26+,27-,28+,31?,33-/m1/s1
inchikey
USYNZBLVOOXNSN-ARRWHRBTSA-N
polar_surface_area
173.98
refractivity
159.37
polarizability
66.3
rotatable_bond_count
9
acceptor_count
10
donor_count
6
physiological_charge
-1
formal_charge
0
Specdb::CMs
12026
Specdb::CMs
39482
Specdb::CMs
480304
Specdb::CMs
480305
Specdb::CMs
480306
Specdb::CMs
480307
Specdb::CMs
480308
Specdb::CMs
480309
Specdb::CMs
480310
Specdb::CMs
480311
Specdb::CMs
480312
Specdb::CMs
480313
Specdb::CMs
480314
Specdb::CMs
480315
Specdb::CMs
480316
Specdb::CMs
480317
Specdb::CMs
480318
Specdb::CMs
480319
Specdb::CMs
480320
Specdb::CMs
480321
Specdb::CMs
480322
Specdb::CMs
480323
Specdb::CMs
480324
Specdb::CMs
480325
Specdb::CMs
480326
Specdb::MsMs
66699
Specdb::MsMs
66700
Specdb::MsMs
66701
Specdb::MsMs
124323
Specdb::MsMs
124324
Specdb::MsMs
124325
Specdb::MsMs
2755780
Specdb::MsMs
2755781
Specdb::MsMs
2755782
Specdb::MsMs
2952663
Specdb::MsMs
2952664
Specdb::MsMs
2952665
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