Medicagenic acid base + O-dHex, O-Pen-Hex-CoumaroylHex
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR308941
Dataset description:
This MassBank record with Accession MSBNK-RIKEN-PR308941 contains the MS2 mass spectrum of Medicagenic acid base + O-dHex, O-Pen-Hex-CoumaroylHex with the InChIkey...
Source: Medicagenic acid base + O-dHex, O-Pen-Hex-CoumaroylHex
Chemical Info
| InChI | InChI=1S/C62H90O26/c1-27-39(68)42(71)45(74)51(81-27)87-50-32(65)23-58(4)36-14-13-30-31-22-57(2,3)18-20-62(31,21-19-59(30,5)60(36,6)17-16-37(58)61(50,7)55(77)78)56(79)88-54-49(48(33(66)26-80-54)86-53-47(76)44(73)41(70)35(25-64)84-53)85-38(67)15-10-28-8-11-29(12-9-28)82-52-46(75)43(72)40(69)34(24-63)83-52/h8-13,15,27,31-37,39-54,63-66,68-76H,14,16-26H2,1-7H3,(H,77,78) |
|---|---|
| SMILES | CC1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OCC(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC(=O)C=CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C2(C)C(O)=O)C(O)C(O)C1O |
| InChI Key | JRXBWWBHVNZSMB-UHFFFAOYSA-N |
| Molecular Formula | C62H90O26 |
| Exact Mass | 1251.376 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 | 23e0958e-1c0b-4c38-90b8-acb973fd5b3e |
| Package id | msbnk-riken-pr308941 |
| Resource type | HTML |
| State | active |