Dataset
Ergocristine
Chemical Info
InChI | InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 |
---|---|
SMILES | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C |
InChI Key | HEFIYUQVAZFDEE-MKTPKCENSA-N |
Molecular Formula | C35H39N5O5 |
Exact Mass | 609.295 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | |
License URL | https://creativecommons.org/licenses/by-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81191 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T22:26:41.735683 |
MetadataModified | 2024-01-11T22:26:41.929246 |
MetadataPublished | 2016-01-19 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
4821 | ChEBI |
CHEMBL446315 | ChEMBL |
30702 | BindingDB |
CB6679828 | ChemicalBook |
ZINC000053282743 | ZINC |
C09164 | KEGG Ligand |
15087665 | PubChem: Thomson Pharma |
DTXSID40891858 | EPA CompTox Dashboard |
MTBLC4821 | Metabolights |
FETFUG | CCDC |
SCHEMBL177877 | SureChEMBL |
J14.843A | Nikkaji |
3E58HO2T0U | FDA SRS |
60061164 | NMRShiftDB |
31116 | PubChem |
The data in this table is sourced from UniChem at EBI. |