Cholic acid
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00972
Dataset description:
This MassBank record with Accession MSBNK-Washington_State_Univ-BML00972 contains the MS2 mass spectrum of Cholic acid with the InChIkey BHQCQFFYRZLCQQ-UHFFFAOYSA-N.
Source: Cholic acid
Chemical Info
| InChI | InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) |
|---|---|
| SMILES | CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
| InChI Key | BHQCQFFYRZLCQQ-UHFFFAOYSA-N |
| Molecular Formula | C24H40O5 |
| Exact Mass | 408.288 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | January 11, 2024 |
| Metadata last updated | January 11, 2024 |
| Created | January 11, 2024 |
| Format | HTML |
| License | Attribution-ShareAlike 4.0 International (CC BY-SA 4.0) |
| Id | ea6bf9a9-17f2-4ca4-b523-6b1c7636f986 |
| Package id | msbnk-washington_state_univ-bml00972 |
| Resource type | HTML |
| State | active |