3KL
Summary
| Name: | (5beta,9beta)-3-oxocholan-24-oic acid |
| Synonyms: | 3-keto-lithocholic acid |
| Formula: | C24 H38 O3 |
| Formal charge: | 0 |
| Formula weight: | 374.557 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5beta,9beta)-3-oxocholan-24-oic acid |
| OpenEye OEToolkits | 1.7.6 | (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC(C1CCC2C1(C)CCC4C2CCC3CC(=O)CCC34C)C |
| InChI | InChI | 1.03 | InChI=1S/C24H38O3/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/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1 |
| InChIKey | InChI | 1.03 | KIQFUORWRVZTHT-OPTMKGCMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.370 | C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | 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(CCC(=O)C4)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C |
