Compound: DEOXYCHOLIC ACID
SMILES: O=C(O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)CC[C@H]3[C@@H]2CC1)C)C)C
InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N
Synonyms: DEOXYCHOLIC ACID, 83-44-3, Cholerebic, Choleic acid, Cholorebic, Degalol, Droxolan, Deoxycholatic acid, Pyrochol, Septochol, Desoxycholsaeure, 3alpha,12alpha-Dihydroxy-5beta-cholanic acid, 7-Deoxycholic acid, 7alpha-Deoxycholic acid, Cholic acid, deoxy-, 3,12-Dihydroxycholanic acid, ATX-101, Dihydroxycholanoic acid, Deoxy cholic acid, 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid, (3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-oic acid, acido desoxicolico, NSC-8797, acide desoxycholique, DWJ211, (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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, DWJ-211, 005990WHZZ, ATX-101 (DEOXYCHOLIC ACID), 5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-, DTXSID0042662, CHEBI:28834, 12beta-Isomer Deoxycholic Acid, 3alpha,12alpha-Dihydroxycholanic acid, Deoxycholic Acidc, acidum deoxycholicum, (4R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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, Deoxycholate, Sodium, RefChem:5734, Deoxycholic Acid, 3beta, Deoxycholic Acid, 5alpha, Deoxycholic Acid, 12beta, 3beta-Isomer Deoxycholic Acid, 5alpha-Isomer Deoxycholic Acid, DTXCID8022662, D11AX24, (3alpha,5beta,12alpha)-3,12-Dihydroxycholan-oic Acid, (4R)-4-((1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo(8.7.0.02,7.011,15)heptadecan-14-yl)pentanoic acid, (4R)-4-((2S,5R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo(8.7.0.02,7.011,15)heptadecan-14-yl)pentanoic acid, 201-478-5, Desoxycholic acid, Kybella, MFCD00003673, 5-beta-Deoxycholic acid, Desoxycholic acid [NF], Desoxycholsaeure [German], (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, NSC8797, NSC 8797, 7.alpha.-Deoxycholic acid, 3.alpha.,12.alpha.-Dihydroxycholanic acid, 3-alpha,12-alpha-Dihydroxycholansaeure [German], 3-alpha,12-alpha-Dihydroxy-5-beta-cholanoic acid, 3-alpha,12-alpha-Dihydroxy-5-beta-cholan-24-oic acid, Cholan-24-oic, 3,12-dihydroxy-(3alpha,5beta,12alpha)-, 3,12-Dihydroxycholan-24-oic acid, (3alpha,5beta,12alpha)-, 17-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol, l7-beta-(1-Methyl-3-carboxypropyl)-etiocholane-3-alpha,12-alpha-diol, 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanic acid, 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholanoic acid, 3.alpha.,12.alpha.-Dihydroxy-5.beta.-cholan-24-oic acid, 5-beta-Cholan-24-oic acid, 3-alpha,12-alpha-dihydroxy-, Cholan-24-oic acid, 3,12-dihydroxy-, (3-alpha,5-beta,12-alpha)-, 17.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3.alpha.,12.alpha.-diol, DXC, SMR000112166, Cholanoic Acid;Desoxycholic acid, Deoxycholatate, de-oxycholate, deoxy-Cholate, UNII-005990WHZZ, Deoxycholic acid [USAN:INN], deoxycholic-acid, CCRIS 1627, HSDB 293, 5b-Deoxycholate, 3alpha, 7-Deoxycholate, 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid (Deoxycholic Acid), deoxy-Cholic acid, Ursodeoxycholic Acid EP Impurity E, EINECS 201-478-5, Kybella (TN), 5b-Deoxycholic acid, 7-Desoxycholic acid, 3-alpha,12-alpha-Dihydroxycholansaeure, BRN 3219882, Cholan-24-oic acid, 3,12-dihydroxy-, (3a,5b,12a)-, 1e3v, 3|A,12|A-Dihydroxy-5|A-cholanic acid, Deoxycholic acid [INN], Spectrum5_002007, bmse000833, SCHEMBL4300, Deoxycholic acid (NF/INN), BIDD:PXR0198, GTPL610, 4-10-00-01608 (Beilstein Handbook Reference), MLS001066423, MLS001306460, DEOXYCHOLIC ACID [II], DEOXYCHOLIC ACID [MI], CHEMBL406393, DEOXYCHOLIC ACID [HSDB], DEOXYCHOLIC ACID [USAN], DESOXYCHOLIC ACID [FCC], 5b-Cholanic acid-3a,12a-diol, DESOXYCHOLIC ACID [VANDF], DEOXYCHOLIC ACID [USP-RS], DEOXYCHOLIC ACID [WHO-DD], HMS2270H22, HY-N0593, MSK10388, Deoxycholic acid, >=98% (HPLC), 3a,12a-Dihydroxy-5ss-cholanic acid, BBL013877, BDBM50375599, Deoxycholic acid, >=99.0% (T), EBC-13851, LMST04010040, s4689, SBB058040, STK801948, 3?,12?-Dihydroxy-5?-cholanic acid, AKOS005622617, DEOXYCHOLIC ACID [EP IMPURITY], DEOXYCHOLIC ACID [ORANGE BOOK], CCG-268565, CS-7613, DB03619, FD11043, DEOXYCHOLIC ACID [USP MONOGRAPH], (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid, AS-13233, BP-13275, DA-52440, NCI60_041946, SY010974, 3|_,12|_-Dihydroxy-5|_-cholanic acid, 3-.alpha.,12-.alpha.-Dihydroxycholansaeure, Deoxycholic acid, BioXtra, >=98% (HPLC), NS00014820, C04483, D10781, D85117, EN300-108204, Q425680, SR-01000765601, 5.beta.-Cholan-24-oic acid,12.alpha.-dihydroxy-, SR-01000765601-2, 3I+/-,12I+/--Dihydroxy-5I(2)-cholansA currencyure, BRD-K41170226-001-13-8, URSODEOXYCHOLIC ACID IMPURITY E [EP IMPURITY], Z1416203075, 5.beta.-Cholan-24-oic acid, 3.alpha.,12.alpha.-dihydroxy-, 3,12-Dihydroxycholan-24-oic acid, (3.alpha.,5.beta.,12.alpha.)- #, Cholan-24-oic acid,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-, Deoxycholic acid, 500 mug/mL in methanol, certified reference material, (3alpha,5alpha,8alpha,12alpha,14beta,17alpha)-3,12-dihydroxycholan-24-oic acid, Cholan-24-oic acid, 3,12-dihydroxy-, (3-.alpha., 5-.beta.,12-.alpha.)-, Deoxycholic Acid (Desoxycholic Acid), United States Pharmacopeia (USP) Reference Standard, l7-.beta.-(1-Methyl-3-carboxypropyl)-etiocholane-3-.alpha.,12-.alpha.-diol, Ursodeoxycholic Acid EP Impurity E; Chenodeoxycholic Acid EP Impurity E; Deoxycholic Acid, (4R)-4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracyc lo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid
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:
physical_state: CRYSTALS FROM ALC
color: CRYSTALS FROM ALC
Descriptions:
pubchem: Deoxycholic acid is a bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has a role as a human blood serum metabolite. It is a C24-steroid, a dihydroxy-5beta-cholanic acid and a bile acid. It is a conjugate acid of a deoxycholate.
chebi: A bile acid that is 5β-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively.
chembl: DEOXYCHOLIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Deoxycholic acid is a bile acid. Deoxycholic acid is one of the secondary bile acids, which are metabolic byproducts of intestinal bacteria. The two primary bile acids secreted by the liver are cholic acid and chenodeoxycholic acid. Bacteria metabolize chenodeoxycholic acid into the secondary bile acid lithocholic acid, and they metabolize cholic acid into deoxycholic acid. There are additional secondary bile acids, such as ursodeoxycholic acid. Deoxycholic acid is soluble in alcohol and acetic acid. When pure, it exists in a white to off-white crystalline powder form.
Deoxycholic acid is available as a generic medication in the United States as of April 2021, sold under the brand name Kybella among others.