Summary
| Name: | DEOXYCHOLIC ACID |
| Formula: | C24 H40 O4 |
| Formal charge: | 0 |
| Formula weight: | 392.572 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3beta,5beta,9beta,12alpha,14beta,17alpha)-3,12-dihydroxycholan-24-oic acid |
| OpenEye OEToolkits | 1.5.0 | (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C |
| InChI | InChI | 1.02b | InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/f/h27H |
| InChIKey | InChI | 1.02b | KXGVEGMKQFWNSR-WHIRJYKVDZ |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
| SMILES | CACTVS | 3.341 | C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C |
