Allocholic acid
PubChem CID: 160636
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| Compound Synonyms | Allocholic acid, 2464-18-8, 5a-cholic acid, 5alpha-cholic acid, Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5alpha,7alpha,12alpha)-, 5a-Cholate, 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid, (4R)-4-[(3R,5R,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, CHEBI:81308, 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid, 3a,7a,12a-trihydroxy-5a-cholanoic acid, (3alpha,5alpha,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid, 3a,7a,12a-Trihydroxycholanate, 3-a,7-a,12-a-Trihydroxy-5-a-cholanoic Acid, 5a-Cholic Acid, , 3a,7a,12a-Trihydroxycholanic acid, 5a-Allocholate, (4R)-4-((3R,5R,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, 5a-Allocholic acid, 3a,7a,12a-Trihydroxy-5b-cholan-24-oate, 3a,7a,12a-Trihydroxy-5b-cholan-24-oic acid, 5alpha-Allocholic acid, SCHEMBL288659, DTXSID60859117, 3 alpha,7 alpha,12 alpha-trihydroxy-5 alpha-cholan-24-oic acid, CAA87663, LMST04010092, MFCD28359001, 3a,7a,12a-Trihydroxy-5a-cholanoate, AKOS032949627, FA17286, AC-33240, DA-50341, MS-27027, 3a,7a,12a-trihydroxy-5a-cholan-24-oate, HY-125934, CS-0103175, NS00120395, 3a,7a,12a-trihydroxy-(5a)-cholan-24-oate, 3a,7a,12a-trihydroxy-5a-cholan-24-oic acid, C17737, G14430, 3a,7a,12a-trihydroxy-(5a)-cholan-24-oic acid, 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoate, (3a,5a,7a,12a)-3,7,12-Trihydroxycholan-24-Oate, (3a,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oate, Q27155245, (3a,5a,7a,12a)-3,7,12-Trihydroxycholan-24-Oic acid, (3a,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oic acid, 3-a,7-a,12-a-Trihydroxy-5-a-cholanoic acid, 5a-Cholic acid, 3-alpha,7-alpha,12-alpha-Trihydroxy-5-alpha-cholanoic Acid, (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oate, 3,7,12-trihydroxy-(3alpha,5alpha,7alpha,12alpha)-cholan-24-oate, 3,7,12-trihydroxy-(3alpha,5alpha,7alpha,12alpha)-cholan-24-oic acid |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | Q9NPD5, Q9Y6L6, O15438, O95342, Q12908, Q14973, P46721, Q96BD0, P51161 |
| Iupac Name | (4R)-4-[(3R,5R,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 |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 3.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Bile acids, alcohols and derivatives |
| Molecular Formula | C24H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BHQCQFFYRZLCQQ-PGHAKIONSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.413 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.299 |
| Synonyms | 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid, 5alpha-Cholic acid, Allocholate, (3a,5a,7a,12a)-3,7,12-Trihydroxycholan-24-Oate, (3a,5a,7a,12a)-3,7,12-Trihydroxycholan-24-Oic acid, (3alpha,5alpha,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oate, (3Α,5α,7α,12α)-3,7,12-trihydroxycholan-24-Oate, (3Α,5α,7α,12α)-3,7,12-trihydroxycholan-24-Oic acid, 3a,7a,12a-Trihydroxy-5a-cholanoate, 3a,7a,12a-Trihydroxy-5a-cholanoic acid, 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoate, 5a-Cholate, 5a-Cholic acid, 5alpha-Cholate, (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oic acid, (3a,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oate, (3a,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oic acid, (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oate, (3Α,5β,7α,12α)-3,7,12-trihydroxycholan-24-Oate, (3Α,5β,7α,12α)-3,7,12-trihydroxycholan-24-Oic acid, 3a,7a,12a-Trihydroxy-5b-cholan-24-Oate, 3a,7a,12a-Trihydroxy-5b-cholan-24-Oic acid, 3a,7a,12a-Trihydroxycholanate, 3a,7a,12a-Trihydroxycholanic acid, 5alpha-Allocholic acid, 5Α-allocholic acid, Allocholic acid |
| Compound Name | Allocholic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -3.381789800000001 |
| Inchi | InChI=1S/C24H40O5/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)/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 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Trihydroxy bile acids, alcohols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients