Sodium Cholate
PubChem CID: 23668194
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SODIUM CHOLATE, 361-09-1, Sodium cholic acid, Cholic acid, sodium salt, Cholic acid sodium salt, Cholic acid, monosodium salt, DS-Na, cholate sodium, Cholalic acid sodium salt, UNII-NU3Y4CCH8Z, NU3Y4CCH8Z, CCRIS 643, DTXSID9033979, CHEBI:26711, EINECS 206-643-5, Trihydroxy 3-7-12 cholanate de Na, Cholic acid (sodium), Sodium cholate hydrate, Cholan-24-oic acid, 3,7,12-trihydroxy-, monosodium salt, (3alpha,5beta,7alpha,12alpha)-, CHOLATE SODIUM [WHO-DD], DTXCID7013979, Trihydroxy 3-7-12 cholanate de Na [French], 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid sodium salt, sodium, (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate, 206986-87-0, MFCD00150749, Cholan-24-oic acid, 3,7,12-trihydroxy-, monosodium salt, (3-alpha,5-beta,7-alpha,12-alpha)-, Cholan-24-oic acid, 3,7,12-trihydroxy-, monosodium salt, (3.alpha.,5.beta.,7.alpha.,12.alpha.)-, sodium 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate, Cholate, Sodium, sodium (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oate, Choleate, Sodium, SMR000718782, cholic acid sodium, Cholic Acid Sodium Salt, DS-Na, Sodium Cholate, Sodium Cholic Acid, Cholic Acid, Monosodium Salt, (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-cholan-24-oic Acid Monosodium Salt, Sodium, (4R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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, sodium, (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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, MFCD00064138, Cholate, monosodium salt, SCHEMBL27389, MLS001304068, MLS002207184, SODIUM CHOLATE [INCI], Cholic acid sodium salt hydrate, CHEMBL1421383, HY-N0324A, NRHMKIHPTBHXPF-TUJRSCDTSA-M, HMS2233N18, Tox21_202535, AKOS015955641, CCG-269014, FC14775, Cholan-24-oic acid, 3,7,12-trihydroxy-, monosodium salt,(3alpha,5beta,7alpha,12alpha)-, NCGC00090761-01, NCGC00260084-01, CAS-361-09-1, CS-0016849, NS00079402, Q25474199, 206-643-5, Cholan-24-oic acid, 3,7,12-trihydroxy-, sodium salt (1:1), (3alpha,5beta,7alpha,12alpha)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholane steroids |
| Deep Smiles | O[C@@H]CC[C@][C@@H]C6)C[C@H][C@@H][C@@H]6C[C@H]O)[C@][C@H]6CC[C@@H]5[C@@H]CCC=O)[O-]))))C))))))C))))))O))))C.[Na+] |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | sodium, (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H39NaO5 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Inchi Key | NRHMKIHPTBHXPF-TUJRSCDTSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | sodium cholate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)[O-], CO, [Na+] |
| Compound Name | Sodium Cholate |
| Exact Mass | 430.27 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.27 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 430.6 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26, /h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29), /q, +1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-, /m1./s1 |
| Smiles | C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+] |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7981825