Cholic acid
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N102326_9CB7
Dataset description:
This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N102326_9CB7 contains the MS2 mass spectrum of Cholic acid with the InChIkey BHQCQFFYRZLCQQ-OELDTZBJSA-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)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 |
|---|---|
| SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
| InChI Key | BHQCQFFYRZLCQQ-OELDTZBJSA-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 | No License Provided |
| Id | 1b1e995b-ccc4-49fe-947e-79b2e1cf93ee |
| Package id | msbnk-antwerp_univ-metox_n102326_9cb7 |
| Resource type | HTML |
| State | active |