Lithocholic Acid
PubChem CID: 9903
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| Compound Synonyms | LITHOCHOLIC ACID, 434-13-9, Lithocolic acid, Lithocholate, 3alpha-Hydroxy-5beta-cholan-24-oic acid, 3alpha-Hydroxy-5beta-cholanic acid, 3alpha-Hydroxycholanic acid, 3-alpha-Hydroxycholanic acid, 5beta-Cholanic acid-3alpha-ol, NCI-C03861, 3alpha-Hydroxy-5beta-cholanoic acid, CCRIS 363, (3alpha,5beta)-3-hydroxycholan-24-oic acid, 3-alpha-Hydroxy-5-beta-cholanic acid, 3alpha-Hydroxy-5beta-cholanate, HSDB 4113, 5-beta-Cholanic acid, 3-alpha-hydroxy-, 3-Hydroxycholan-24-oic acid, Cholan-24-oic acid, 3-hydroxy-, (3alpha,5beta)-, 5beta-Cholan-24-oic acid, 3alpha-hydroxy-, EINECS 207-099-1, 3.alpha.-Hydroxycholanic acid, NSC 657956, UNII-5QU0I8393U, (3-alpha,5-beta)-3-Hydroxycholan-24-oic acid, BRN 3217757, DTXSID6020779, CHEBI:16325, 17beta-(1-Methyl-3-carboxypropyl)etiocholan-3alpha-ol, 5QU0I8393U, 17-beta-(1-Methyl-3-carboxypropyl)ethiocholan-3-alpha-ol, 5-beta-Cholan-24-oic acid, 3-alpha-hydroxy-, MFCD00003682, NSC683770, (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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, Acid, Isolithocholic, NSC 683770, NSC-683770, CHEMBL1478, DTXCID80779, LITHOCHOLIC ACID [MI], LITHOCHOLIC ACID [HSDB], 3a-hydroxy-5b-cholan-24-oate, 3a-hydroxy-5b-cholan-24-oic acid, 4-10-00-00785 (Beilstein Handbook Reference), 5.beta.-Cholanic acid-3.alpha.-ol, 5beta-Cholan-24-oic acid-3alpha-ol, (3a,5b)-3-hydroxy-cholan-24-oate, Cholan-24-oic acid, 3-hydroxy-, (3-alpha,5-beta)-, LITHOCHOLIC ACID [EP IMPURITY], NSC-657956, Cholan-24-oic acid, 3-hydroxy-, (3.alpha.,5.beta.)-, 3.alpha.-Hydroxy-5.beta.-cholanic acid, (3a,5b)-3-hydroxy-cholan-24-oic acid, 3.alpha.-Hydroxy-5.beta.-cholanoic acid, 5-.beta.-Cholanic acid, 3-.alpha.-hydroxy-, 3.alpha.-Hydroxy-5.beta.-cholan-24-oic acid, 5.beta.-Cholan-24-oic acid, 3.alpha.-hydroxy-, Litocholic acid, URSODEOXYCHOLIC ACID IMPURITY C [EP IMPURITY], LITHOCHOLICACID, (3beta,5beta,14beta,17alpha)-3-Hydroxycholan-24-Oic Acid, 17-.beta.-(1-Methyl-3-carboxypropyl)ethiocholan-3-.alpha.-ol, 3, A-Hydroxy-5, A-cholanic acid, 17.BETA.-(1-METHYL-3-CARBOXYPROPYL)ETIOCHOLAN-3.ALPHA.-OL, LITHOCHOLIC ACID (EP IMPURITY), Acid, Lithocholic, (R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, SR-05000000450, URSODEOXYCHOLIC ACID IMPURITY C (EP IMPURITY), lithocholic-acid, NSC657956, Cholan-24-oic acid, 3-hydroxy-, (3a,5b)-, Prestwick_88, (4R)-4-((2S,5R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo(8.7.0.02,7.011,15)heptadecan-14-yl)pentanoic acid, (4R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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, (4R)-4-[(2S,5R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid, 4OA, CAS-434-13-9, 5b-Cholanate-3a-ol, Lithocholic Acid,(S), 4q0a, ST069335, 3a-Hydroxy-5b-cholanate, 5b-Cholanic acid-3a-ol, Prestwick0_000796, Prestwick1_000796, Prestwick2_000796, Prestwick3_000796, Spectrum5_002021, 3a-Hydroxy-5b-cholanoate, 5beta-Cholanate-3alpha-ol, bmse000686, UPCMLD-DP153, 3-Hydroxy-5-cholanic acid, cid_9903, Lithocholic acid, >=95%, 3alpha-hydroxy Cholanic Acid, BIDD:PXR0054, SCHEMBL28449, 3a-Hydroxy-5b-cholanic acid, BSPBio_000932, GTPL611, MLS002154006, 3a-Hydroxy-5b-cholanoic acid, 3a-Hydroxy-5ss-cholanic acid, SPBio_002871, BPBio1_001026, 3alpha-Hydroxy-5beta-cholanoate, UPCMLD-DP153:001, 5ss--Cholan-24-oic acid-3a-ol, HMS1570O14, HMS2097O14, HMS2269C14, HMS3714O14, HY-B0172, Tox21_201868, Tox21_302791, (3a,5b)-3-Hydroxycholan-24-Oate, 3a-Hydroxy-5ss-cholan-24-oic acid, BDBM50236238, LMST04010003, s4003, AKOS016010251, CCG-220796, CS-2049, DS-3878, FL24913, ST 24:1, O3, (3a,5b)-3-Hydroxycholan-24-Oic acid, NCGC00091272-01, NCGC00091272-04, NCGC00091272-06, NCGC00091272-07, NCGC00091272-08, NCGC00256451-01, NCGC00259417-01, (4S)-4-((1S,2S,11S,5R,7R,10R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0. 0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid, DA-75041, NCI60_028903, NCI60_030095, SMR000112168, (3alpha,5beta)-3-Hydroxycholan-24-Oate, 3-ALPHAHYDROXY-5-BETA-CHOLANIC ACID, 5.beta.-Cholan-24-oic acid-3.alpha.-ol, L0089, NS00031340, C03990, EN300-393802, 3-ALPHAHYDROXY-5-BETA-CHOLAN-24-OIC ACID, Q3323035, SR-05000000450-2, SR-05000000450-4, SR-05000000450-5, Z2216887942, 3alpha-Hydroxy-5beta-cholan-24-oic Acid (Lithocholic Acid), Cholan-24-oic acid, 3-hydroxy-, (3-.alpha., 5-.beta.)-, Cholan-24-oic acid, 3-hydroxy-, (3-alpha,5-beta)- (9CI), CHOLAN-24-OIC ACID, 3-HYDROXY-, (3-ALPHA,5-BETA)-(9CI), Lithocholic acid, European Pharmacopoeia (EP) Reference Standard, AC268B61-0548-4391-90E9-546636926870, Lithocholic acid, 50 mug/mL in methanol, certified reference material, 2,8-DIAMINO-9-[3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-1H-PURIN-6-ONE, (3a,5b)-3-Hydroxycholan-24-oic acid, 17b-(1-Methyl-3-carboxypropyl)etiocholan-3a-ol, 3-Hydroxycholan-24-oic acid, (4R)-4-((3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid, (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid, 207-099-1 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | Q96RI1, P11473, Q8TDU6, n.a., Q99714, Q16665, P55210, P16473, Q9NUW8, P10636, Q9F4F7, P38398, P28482, O97447, P54132, P08684, O75164, Q92830, P03070, O15296, P19793, P03372, P10828, P39748, Q9UNA4, Q9GZU7, Q12809, Q03181, P37231, Q9UBT6, P04150, Q9HAW8, Q9HAW9, P54855, O75795, P06133, Q14973, O15439, O75496, P19838, P04637, Q16236, P10145, P51449, P17706, P18031, P29317, P37840, O75469, Q9NPD5, Q9Y6L6, P53350, P27695, O95398, Q11201, O15151, Q03145, Q16762, Q7BGE6, P61604, P0A6F5, P0DTD1, Q6IQ20, P04792, P05412 |
| Iupac Name | (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 |
| Target Id | NPT745, NPT540, NPT149, NPT211, NPT1226, NPT210, NPT50, NPT51, NPT157, NPT282, NPT58, NPT109, NPT3938, NPT1210, NPT178, NPT3225, NPT5655, NPT198 |
| Xlogp | 6.3 |
| Molecular Formula | C24H40O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SMEROWZSTRWXGI-HVATVPOCSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -5.324 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.186 |
| Compound Name | Lithocholic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 376.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.695402200000001 |
| Inchi | InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,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]2CC[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 Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all