Madecassic acid
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003837
Dataset description:
This MassBank record with Accession MSBNK-BS-BS003837 contains the MS2 mass spectrum of Madecassic acid with the InChIkey PRAUVHZJPXOEIF-AOLYGAPISA-N.
Source: Madecassic acid
Chemical Info
| InChI | InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 |
|---|---|
| SMILES | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O |
| InChI Key | PRAUVHZJPXOEIF-AOLYGAPISA-N |
| Molecular Formula | C30H48O6 |
| Exact Mass | 504.345 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-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
| Id | fcb4c9b6-2232-4bcc-a8e6-cbf84d841cfb |
| Package id | msbnk-bs-bs003837 |
| Resource type | HTML |
| State | active |