Dataset
Metergoline phenylmethyl ester
Chemical Info
InChI | InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29) |
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SMILES | CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 |
InChI Key | WZHJKEUHNJHDLS-UHFFFAOYSA-N |
Molecular Formula | C25H29N3O2 |
Exact Mass | 403.226 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-Washington_State_Univ-BML81682 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T22:27:03.327479 |
MetadataModified | 2024-01-11T22:27:03.496582 |
MetadataPublished | 2016-01-19 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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27678332 | eMolecules |
PD068033 | ProbesDrugs |
LSM-1441 | LINCS |
HMDB0254511 | Human Metabolome Database |
86523 | BindingDB |
MCULE-7528494048 | Mcule |
91619 | ChEBI |
4090 | PubChem |
The data in this table is sourced from UniChem at EBI. |