Dataset
Dihydroergotamine
Chemical Info
InChI | InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39) |
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SMILES | CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C |
InChI Key | LUZRJRNZXALNLM-UHFFFAOYSA-N |
Molecular Formula | C33H37N5O5 |
Exact Mass | 583.279 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-BML81116 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T22:26:42.535563 |
MetadataModified | 2024-01-11T22:26:42.688774 |
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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3066 | PubChem |
HMDB0251307 | Human Metabolome Database |
SCHEMBL10123876 | SureChEMBL |
PD075292 | ProbesDrugs |
LSM-1639 | LINCS |
86235 | BindingDB |
MCULE-5335473482 | Mcule |
91758 | ChEBI |
MTBLC91758 | Metabolights |
The data in this table is sourced from UniChem at EBI. |