7-Ketolithocholic acid
PubChem CID: 444262
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| Compound Synonyms | 4651-67-6, 7-Ketolithocholic acid, Nutriacholic acid, 3alpha-Hydroxy-7-oxo-5beta-cholanic acid, 7-Oxolithocholic acid, 3.alpha.-Hydroxy-7-oxo-5.beta.-cholanic acid, 3a-Hydroxy-7-oxo-5b-cholanic acid, 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid, CCRIS 3987, CHEBI:82679, 7-keto-lithocholic acid, EINECS 225-083-2, 7-Ketochenodeoxycholic acid, NSC 226118, Y1357H1A28, 3alpha-Hydroxy-7-oxo-5beta-cholanoic acid, Cholan-24-oic acid, 3-hydroxy-7-oxo-, (3.alpha.,5.beta.)-, EC 225-083-2, DTXSID501032263, (3alpha,5beta)-3-Hydroxy-7-oxocholan-24-oic acid, NSC-226118, (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid, (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, 7-oxo-3alpha-hydroxycholan-24-oic acid, 3alpha-Hydroxy-7-keto-5beta-cholanic Acid, 7-OXO-3.ALPHA.-HYDROXYCHOLAN-24-OIC ACID, 3.ALPHA.-HYDROXY-7-OXO-5.BETA.-CHOLIC ACID, URSODEOXYCHOLIC ACID IMPURITY F [EP IMPURITY], 3.ALPHA.-HYDROXY-7-OXO-5.BETA.-CHOLANOIC ACID, Cholan-24-oic acid, 3-hydroxy-7-oxo-, (3alpha,5beta)-, 3.ALPHA.-HYDROXY-7-OXO-5.BETA.-CHOLAN-24-OIC ACID, MFCD00271393, URSODEOXYCHOLIC ACID IMPURITY F (EP IMPURITY), UNII-Y1357H1A28, 7-ketoLCA, 3-Alpha-Hydroxy-7-oxo-5beta-cholanic acid, Cholan-24-oic acid, 3-hydroxy-7-oxo-, (3a,5b)-, 3-alpha-Hydroxy-7-oxo-5-beta-cholanic acid, 7-Keto-LCA, 3 alpha-ol-7-one-5 beta-cholanoic acid, 3 alpha-hydroxy-7-keto-5 beta-cholanoate, 7-oxo-chenodeoxycholic acid, SCHEMBL234771, (3 alpha,5 beta)-3-hydroxy-7-oxocholan-24-oic acid, CHEMBL1254169, DTXCID801517272, LMST04010150, AKOS015855480, AKOS016010910, CS-W019298, DS-4325, FH75036, HY-W018512, ST 24:2, O4, 3-Hydroxy-7-oxocholan-24-oic acid #, 3alpha-Hydroxy-7-oxo-5beta-cholic acid, AC-29218, PD131213, 3alpha--Hydroxy-7-oxo-5beta-cholanic acid, 3I+/--Hydroxy-7-oxo-5I(2)-cholanic acid, H0869, F11720, 3alpha-hydroxy-7-keto-5beta-cholan-24-oic acid, (3a,5ss)-3-Hydroxy-7-oxo-Cholan-24-?oic acid, Q27156201, Cholan-24-oic acid, 3-hydroxy-7-oxo-, (3alpha,5beta)-(9CI), (S)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C24H38O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DXOCDBGWDZAYRQ-AURDAFMXSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.315 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.285 |
| Compound Name | 7-Ketolithocholic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7614968000000006 |
| Inchi | InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 |
| Smiles | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silene Coronaria (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all