3beta,5alpha,6beta-Trihydroxycholestane
PubChem CID: 91498
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| Compound Synonyms | 1253-84-5, 3beta,5alpha,6beta-Trihydroxycholestane, Cholestane-3beta,5alpha,6beta-triol, 5alpha,6beta-Dihydroxycholestanol, Cholesta-3beta,5alpha,6beta-triol, CCRIS 2836, Cholestane-3,5,6-triol, (3beta,5alpha,6beta)-, Cholestane-3-beta,5-alpha,6-beta-triol, 5-alpha,6-beta-Dihydroxycholestanol, CHEBI:28082, 3beta,5alpha,6beta-Cholestanetriol, 5XAB8PH90A, NSC 18178, NSC 124751, 5alpha-Cholestane-3beta,5,6beta-triol, 3beta-Hydroxycholestane-5alpha,6beta-diol, AI3-62264, 3, A,5, A,6, A-Trihydroxycholestane, 5.alpha.-Cholestane-3.beta.,5,6.beta.-triol, NSC-18178, (3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,5,6-triol, (3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol, NSC-124751, 5-alpha-Cholestane-3-beta,5,6-beta-triol, Cholesta-3.beta.,5.alpha.,6.beta.-triol, Cholestane-3,5,6-triol, (3.beta.,5.alpha.,6.beta.)-, Cholestane-3.beta.,5.alpha.,6.beta.-triol, cholestan-3beta,5alpha,6beta-triol, 3.beta.,5.alpha.,6.beta.-Trihydroxycholestane, Cholestane-3beta-5alpha,6beta-triol, Cholestane-3,5,6-triol, (3-beta,5-alpha,6-beta)-, 3Beta,5Alpha,6Beta-Trihydroxycholestanol, 5.ALPHA.,6.BETA.-DIHYDROXYCHOLESTANOL, Cholestane-3,5,6-triol, 3?,5?,6?-Trihydroxycholestane, 3.BETA.-HYDROXYCHOLESTANE-5.ALPHA.,6.BETA.-DIOL, Cholesta-3.beta.,6.beta.-triol, Cholestane-3.beta.,6.beta.-triol, 3.beta.,6.beta.-Trihydroxycholestane, 5.alpha.-Cholestane-3.beta.,6.beta.-triol, Cholestane-3,5,6-triol #, UNII-5XAB8PH90A, Cholestane-3,6-triol, (3.beta.,5.alpha.,6.beta.)-, WLN: L E5 B666TJ A1 E1 FY1&3Y1&1 LQ MQ OQ, 3b,5a,6b-Cholestanetriol, Cholestane-3b,5a,6b-triol, SCHEMBL288840, Cholestan-3?,5?,6?-triol, CHEMBL1278089, DTXSID70862612, NSC18178, BDBM50045539, LMST01010052, NSC124751, AKOS024307569, CHOLESTANE-3?,5?,6?-TRIOL, CS-W011650, FC76729, HY-W010934, cholestane-3-beta-5-alpha,6-beta-triol, AS-62184, DB-243269, NS00126968, (3beta,5alpha,6beta)-Cholestane-3,5,6-triol, 5alpha-Cholestane-3beta,5,6beta-triol (8CI), C05425, F85609, Cholestan-3-.beta.,5-.alpha.,6-.beta.-triol, 5-alpha-Cholestane-3-beta,5,6-beta-triol (8CI), Q27103493, Cholestane-3,5,6-triol, (3beta,5alpha,6beta)-(9CI), Cholestane-3,5,6-triol, (3-beta,5-alpha,6-beta)-(9CI) |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Description | 3b,5a,6b-Cholestanetriol is a product of cholesterol oxidation found in human plasma. [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5, Q9UHC9 |
| Iupac Name | (3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Target Id | NPT2222 |
| Xlogp | 7.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cholestane steroids |
| Molecular Formula | C27H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMMFNKXZULYSOQ-RUXQDQFYSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.328 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 5.763 |
| Synonyms | 3b,5a,6b-Trihydroxycholestane, 3beta,5alpha,6beta-Cholestanetriol, 3beta,5alpha,6beta-Trihydroxycholestane, 3β,5α,6β-cholestanetriol, 3β,5α,6β-trihydroxycholestane, 5-alpha,6-beta-Dihydroxycholestanol, 5alpha,6beta-Dihydroxycholestanol, Cholesta-3beta,5alpha,6beta-triol, Cholestane-3-b,5-a,6-b-triol, Cholestane-3-beta,5-alpha,6-beta-triol, Cholestane-3-β,5-α,6-β-triol, cholestane-3,5,6-triol, Cholestane-3b-5a,6b-triol, Cholestane-3beta-5alpha,6beta-triol, cholestane-3beta,5alpha,6beta-triol, Cholestane-3β-5α,6β-triol, CT |
| Substituent Name | Cholesterol-skeleton, Cholesterol, 3-beta-hydroxysteroid, Hydroxysteroid, 5-hydroxysteroid, 6-hydroxysteroid, 3-hydroxysteroid, Tertiary alcohol, Cyclic alcohol, Secondary alcohol, Polyol, 1,2-diol, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aliphatic homopolycyclic compound |
| Compound Name | 3beta,5alpha,6beta-Trihydroxycholestane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 420.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.503003600000001 |
| Inchi | InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Sevangensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Blanda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Sternbergianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Polanisia Dodecandra (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all