CHO
Summary
| Name: | GLYCOCHENODEOXYCHOLIC ACID |
| Formula: | C26 H43 N O5 |
| Formal charge: | 0 |
| Formula weight: | 449.623 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3alpha,5beta,7beta,8alpha)-3,7-dihydroxy-24-oxocholan-24-yl]glycine |
| OpenEye OEToolkits | 1.7.6 | 2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C |
| InChI | InChI | 1.03 | InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 |
| InChIKey | InChI | 1.03 | GHCZAUBVMUEKKP-GYPHWSFCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.370 | C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C |
