Dataset
Buprenorphine
Chemical Info
InChI | InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 |
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SMILES | C(C(C)(C)C)(C)(O)C(C(OC)16)CC(C473)(C(Cc(c5)c4c(OC67)c(O)c5)N(CC3)CC(C2)C2)CC1 |
InChI Key | RMRJXGBAOAMLHD-IHFGGWKQSA-N |
Molecular Formula | C29H41NO4 |
Exact Mass | 467.304 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000946 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T22:50:18.445963 |
MetadataModified | 2024-01-11T22:50:18.603892 |
MetadataPublished | 2016-01-19 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
CHEMBL560511 | ChEMBL |
DB00921 | DrugBank |
C08007 | KEGG Ligand |
3216 | ChEBI |
DTXSID2022705 | EPA CompTox Dashboard |
434 | DrugCentral |
BOCYAV | CCDC |
1670 | Guide to Pharmacology |
ZINC000001319780 | ZINC |
SCHEMBL15821 | SureChEMBL |
52485-79-7 | ACToR |
40D3SCR4GZ | FDA SRS |
PD009640 | ProbesDrugs |
14760737 | PubChem: Thomson Pharma |
644073 | PubChem |
HMDB0015057 | Human Metabolome Database |
MTBLC3216 | Metabolights |
50026603 | BindingDB |
The data in this table is sourced from UniChem at EBI. |