Dataset
4'-O-(2'-E-Feruloyl GluA(1-2)GluA) Apigenin (NMR)
Chemical Info
InChI | InChI=1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3+/t26-,27-,28-,29-,30-,31-,32+,33+,36+,37-/m0/s1 |
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SMILES | C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)OC(/C=C/C6=CC=C(C(OC)=C6)O)=O)O)O)O)O |
InChI Key | LNCLTICCQWMCNS-OJBICJBZSA-N |
Molecular Formula | C37H34O20 |
Exact Mass | 798.164 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-BS001086 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:34:09.827143 |
MetadataModified | 2024-01-11T12:34:09.994735 |
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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ZINC000255227052 | ZINC |
70048654 | NMRShiftDB |
LMPK12110405 | LipidMaps |
134747237 | PubChem |
The data in this table is sourced from UniChem at EBI. |