Dataset
BPS glucuronide
Chemical Info
InChI | InChI=1S/C18H18O10S/c19-9-1-5-11(6-2-9)29(25,26)12-7-3-10(4-8-12)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h1-8,13-16,18-22H,(H,23,24)/t13?,14-,15?,16?,18-/m1/s1 |
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SMILES | C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O[C@H]3C(C([C@H](C(O3)C(=O)O)O)O)O |
InChI Key | CUMWGMLODONKKD-OIJGMWSASA-N |
Molecular Formula | C18H18O10S |
Exact Mass | 426.062 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN121127 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:31:05.121839 |
MetadataModified | 2024-01-11T09:31:05.273086 |
MetadataPublished | 2021-08-12 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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162420304 | PubChem |
The data in this table is sourced from UniChem at EBI. |