Dataset
3-((3'-Malonyl)Xyl)-28-Glu Polygalagenin (NMR)
Chemical Info
InChI | InChI=1S/C44H66O17/c1-39(2)11-13-44(38(56)61-37-32(54)31(53)30(52)25(18-45)58-37)14-12-42(5)21(22(44)16-39)7-8-27-40(3)17-23(47)35(41(4,20-46)26(40)9-10-43(27,42)6)60-36-33(55)34(24(48)19-57-36)59-29(51)15-28(49)50/h7,20,22-27,30-37,45,47-48,52-55H,8-19H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,40-,41-,42+,43+,44-/m0/s1 |
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SMILES | [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)C([H])=O)O[C@@H]7OC[C@H]([C@@H]([C@H]7O)OC(=O)CC(=O)O)O)O |
InChI Key | SNGYMHPNQVEJCO-HUSOEYKKSA-N |
Molecular Formula | C44H66O17 |
Exact Mass | 866.430 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001200 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:36:16.703708 |
MetadataModified | 2024-01-11T12:36:16.877337 |
MetadataPublished | 2017-12-01 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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134767262 | PubChem |
The data in this table is sourced from UniChem at EBI. |