Compound: HYODEOXYCHOLIC ACID
SMILES: O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)[C@H](C3)O)C)CC2)CC1)C)C
InChIKey: DGABKXLVXPYZII-SIBKNCMHSA-N
Synonyms: HYODEOXYCHOLIC ACID, 83-49-8, Hyodesoxycholic acid, HDCA, Iodeoxycholic acid, 7-Deoxyhyocholic acid, 3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid, HYODEOXYCHOLIC_ACID, 7A33Y6EHYK, AHRO-001, alpha-Hyodeoxycholic acid, NSC-60672, 3alpha,6alpha-Dihydroxy-5beta-cholanic acid, CHEBI:52023, DTXSID001018971, (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, (4R)-4-((3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoic acid, RefChem:147346, DTXCID701476978, 3 alpha,6 alpha-dihydroxy-5 beta-cholan-24-oic acid, 201-483-2, .alpha.-Hyodeoxycholic acid, MFCD00003681, NSC 60672, 3alpha,6alpha-Dihydroxy-5beta-cholanoic acid, Hyodeoxycholic acid (HDCA), hyodeoxycholicacid, a-Hyodeoxycholic acid, Hyodesoxycholsaeure, (R)-4-((3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, UNII-7A33Y6EHYK, 6-alpha-Hydroxylithocholic acid, Hyodesoxycholsaure, hyodeoxycholic-acid, 3.alpha.,6.alpha.-Dihydroxycholanic acid, EINECS 201-483-2, 3alpha,6alpha-Dihydroxycholanic acid, Cholan-24-oic acid, 3,6-dihydroxy-, (3a,5b,6a)-, BRN 3218394, 6|A-Dihydroxy-5|A-cholan-24-oic acid, porcine deoxycholic acid, 3.alpha.,6.alpha.-Dihydroxy-5.beta.-cholanic acid, 5-beta-Cholanic acid-3-alpha,6-alpha-diol, 3.alpha.,6.alpha.-Dihydroxy-5.beta.-cholanoic acid, 3alpha,6alpha-Dihydroxy-5beta-cholan-24-saeure, 4-10-00-01600 (Beilstein Handbook Reference), Hyodeoxycholic acid, >=98%, SCHEMBL207643, 3-alpha,6-alpha-Dihydroxy-5-beta-cholan-24-oic acid, CHEMBL272621, HDCA;NSC 60672, orb1304791, orb3141047, Cholan-24-oic acid, 3,6-dihydroxy-, (3.alpha.,5.beta.,6.alpha.)-, HYODEOXYCHOLIC ACID [MI], MSK1695, 6-.alpha.-Hydroxylithocholic acid, Cholan-24-oic acid, 3,6-dihydroxy-, (3alpha,5beta,6alpha)-, HY-N0169, BDBM50375596, HYODEOXYCHOLIC ACID [WHO-DD], LMST04010024, s2311, AKOS022168200, CCG-268566, DB11789, EBC-314053, FH11886, 5beta-Cholanic acid-3alpha,6alpha-diol, SMP1_000164, NCGC00386169-01, 3|A, AS-14254, CS-0007886, NS00038257, F516405, 5-.beta.-Cholanic acid-3-.alpha.,6-.alpha.-diol, Q5957042, 5beta-Cholan-24-oic acid, 3alpha,6alpha-dihydroxy-, BRD-K44009692-001-02-3, 5-beta-Cholan-24-oic acid, 3-alpha,6-alpha-dihydroxy-, 3-.alpha.,6-.alpha.-Dihydroxy-5-.beta.-cholan-24-oic acid, 5.beta.-Cholan-24-oic acid, 3.alpha.,6.alpha.-dihydroxy-, 3,6-Dihydroxy-5.beta.-cholan-24-oic acid, (3.alpha.,6.alpha.)-, (3.ALPHA.,5.BETA.,6.ALPHA.)-3,6-DIHYDROXYCHOLAN-24-OIC ACID, (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid
Theoretical properties:
molecular_formula: C24H40O4
molecular_weight: 392.6 g/mol
exact_mass: 392.29265975 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 28
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hyodeoxycholic acid is a member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 6. It is a bioactive compound extracted from Calculus bovis. It has a role as a mouse metabolite and a human metabolite. It is a C24-steroid, a bile acid, a member of 5beta-cholanic acids and a 6alpha,20xi-murideoxycholic acid. It is functionally related to a cholic acid. It is a conjugate acid of a hyodeoxycholate.
chebi: A member of the class of 5β-cholanic acids that is (5β)-cholan-24-oic acid substituted by α-hydroxy groups at positions 3 and 6. It is a bioactive compound extracted from Calculus bovis.
chembl: HYODEOXYCHOLIC_ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: Hyodeoxycholic acid, also known as 3α,6α-Dihydroxy-5β-cholan-24-oic acid or HDCA, is a secondary bile acid, one of the metabolic byproducts of intestinal bacteria. It differs from deoxycholic acid in that the 6α-hydroxyl is in the 12 position in the former. The 6α-hydroxyl group makes HDCA a hydrophilic acid, a property it shares with hyocholic acid. HDCA is present in mammalian species in different proportions. It is the main acid constituent of hog bile, and for this reason it was used industrially as precursor for steroid synthesis before total synthesis became practical.