3-Cholic acid
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BGC_Munich-RP030113
Dataset description:
This MassBank record with Accession MSBNK-BGC_Munich-RP030113 contains the MS2 mass spectrum of 3-Cholic acid with the InChIkey BHQCQFFYRZLCQQ-UXWVVXDJSA-N.
Source: 3-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-UXWVVXDJSA-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 4.0 International (CC BY 4.0) |
| Id | 191b6958-0621-4759-a39a-a53332f124ab |
| Package id | msbnk-bgc_munich-rp030113 |
| Resource type | HTML |
| State | active |