6'-Malonyl-3-Glu Medicarpin (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001022
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001022 contains the MS2 mass spectrum of 6'-Malonyl-3-Glu Medicarpin (NMR) with the InChIkey BQAJKXKYTQTBDK-PCHDOLKHSA-N.
Source: 6'-Malonyl-3-Glu Medicarpin (NMR); LC-ESI-QTOF; MS2; CE:22 eV; [M-H]-
Chemical Info
| InChI | InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)/t15-,18+,21+,22-,23+,24-,25+/m0/s1 |
|---|---|
| SMILES | C1(=CC=C2C(=C1)OC[C@@]3([C@]2(OC4=C3C=CC(OC)=C4)[H])[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)COC(CC(=O)O)=O |
| InChI Key | BQAJKXKYTQTBDK-PCHDOLKHSA-N |
| Exact Mass | 518.142 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 | 4bc9d2cf-bed9-4bbf-9840-2a289b089fca |
| Package id | msbnk-bs-bs001022 |
| Resource type | HTML |
| State | active |