Dataset
Reserpine
Chemical Info
InChI | InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 |
---|---|
SMILES | CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
InChI Key | QEVHRUUCFGRFIF-MDEJGZGSSA-N |
Molecular Formula | C33H40N2O9 |
Exact Mass | 608.273 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | |
License URL | https://creativecommons.org/licenses/by-nc/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00577 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:43:35.780856 |
MetadataModified | 2024-01-11T16:43:36.062127 |
MetadataPublished | 2016-01-19 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
30154510 | eMolecules |
531303 | eMolecules |
C06539 | KEGG Ligand |
CHEMBL772 | ChEMBL |
28487 | ChEBI |
DB00206 | DrugBank |
ZINC000003938746 | ZINC |
50017712 | BindingDB |
229880 | Brenda |
229881 | Brenda |
RESERPINE | DailyMed |
RESERPINE | rxnorm |
2370 | DrugCentral |
SERPASIL | clinicaltrials |
HY-N0480 | MedChemExpress |
MCULE-9946449258 | Mcule |
DTXSID7021237 | EPA CompTox Dashboard |
RESERPINE | clinicaltrials |
HMDB0014351 | Human Metabolome Database |
CB4206679 | ChemicalBook |
reserpine | DailyMed |
MTBLC28487 | Metabolights |
9562 | Brenda |
4823 | Guide to Pharmacology |
SCHEMBL2589 | SureChEMBL |
MCULE-9131256292 | Mcule |
J1.359E | Nikkaji |
RSERPN | CCDC |
5770 | PubChem |
60032776 | NMRShiftDB |
YHR | PDBe |
PD001766 | ProbesDrugs |
8B1QWR724A | FDA SRS |
16543090 | PubChem: Thomson Pharma |
1407-38-1 | ACToR |
PA451236 | PharmGKB |
Reserpine | Selleck |
14887357 | PubChem: Thomson Pharma |
LSM-4162 | LINCS |
The data in this table is sourced from UniChem at EBI. |