1.0
2011-09-21 00:12:05 UTC
2015-07-21 06:57:09 UTC
FDB022320
Taurallocholic acid
An ethanesulfonic acid derivative of Cholane. Tauroallocholic acid is a bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. [HMDB]
Taurallocholate
Taurallocholic acid
C26H45NO7S
515.703
515.291673489
2-[(4R)-4-[(2S,5R,7R,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
2-[(4R)-4-[(2S,5R,7R,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid
59005-70-8
[H][C@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19?,20?,21-,22+,24?,25+,26-/m1/s1
WBWWGRHZICKQGZ-ZKUTWGMOSA-N
belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
Indolyl carboxylic acids and derivatives
Organic compounds
Organoheterocyclic compounds
Indoles and derivatives
Indolyl carboxylic acids and derivatives
Aromatic heteropolycyclic compounds
3-alkylindoles
Amino acids
Aralkylamines
Azacyclic compounds
Benzenoids
Carbonyl compounds
Carboxylic acids
Heteroaromatic compounds
Hydrocarbon derivatives
L-alpha-amino acids
Monoalkylamines
Monocarboxylic acids and derivatives
Organic oxides
Organopnictogen compounds
Substituted pyrroles
3-alkylindole
Alpha-amino acid
Alpha-amino acid or derivatives
Amine
Amino acid
Amino acid or derivatives
Aralkylamine
Aromatic heteropolycyclic compound
Azacycle
Benzenoid
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Heteroaromatic compound
Hydrocarbon derivative
Indole
Indolyl carboxylic acid derivative
L-alpha-amino acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary aliphatic amine
Primary amine
Pyrrole
Substituted pyrrole
Common amino acids
L-alpha-amino acid
erythrose 4-phosphate/phosphoenolpyruvate family amino acid
proteinogenic amino acid
tryptophan
Solid
logp
0.79
logs
-3.83
solubility
7.71e-02 g/l
logp
-0.53
pka_strongest_acidic
-1.1
pka_strongest_basic
0.28
iupac
2-[(4R)-4-[(2S,5R,7R,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
average_mass
515.703
mono_mass
515.291673489
smiles
[H][C@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O
formula
C26H45NO7S
inchi
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19?,20?,21-,22+,24?,25+,26-/m1/s1
inchikey
WBWWGRHZICKQGZ-ZKUTWGMOSA-N
polar_surface_area
144.16
refractivity
132.19
polarizability
57.61
rotatable_bond_count
7
acceptor_count
7
donor_count
5
physiological_charge
-1
formal_charge
0
Specdb::CMs
20149
Specdb::CMs
37844
Specdb::MsMs
310888
Specdb::MsMs
310889
Specdb::MsMs
310890
Specdb::MsMs
355750
Specdb::MsMs
355751
Specdb::MsMs
355752
HMDB00922
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