Dataset
Diacetoxyscirpenol
Chemical Info
InChI | InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1 |
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SMILES | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C |
InChI Key | AUGQEEXBDZWUJY-ZLJUKNTDSA-N |
Molecular Formula | C19H26O7 |
Exact Mass | 366.168 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000128 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:22:43.565154 |
MetadataModified | 2024-01-11T09:22:43.710915 |
MetadataPublished | 2017-07-07 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
91518 | PubChem |
CHEMBL2005379 | ChEMBL |
60066076 | NMRShiftDB |
109547-11-7 | ACToR |
PD063329 | ProbesDrugs |
MTBLC4478 | Metabolights |
ZINC000004098261 | ZINC |
4478 | ChEBI |
SCHEMBL16444688 | SureChEMBL |
CB1332926 | ChemicalBook |
C09662 | KEGG Ligand |
The data in this table is sourced from UniChem at EBI. |