Dataset
Ergosine
Chemical Info
InChI | InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1 |
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SMILES | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
InChI Key | NESVMZOPWPCFAU-ZPRCMDFASA-N |
Molecular Formula | C30H37N5O5 |
Exact Mass | 547.279 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-AAFC-AC000334 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:21:37.408260 |
MetadataModified | 2024-01-11T09:21:37.570887 |
MetadataPublished | 2017-07-07 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
J33.904K | Nikkaji |
SCHEMBL260483 | SureChEMBL |
105137 | PubChem |
14962981 | PubChem: Thomson Pharma |
60033980 | NMRShiftDB |
6WF908487H | FDA SRS |
4823 | ChEBI |
DTXSID50893989 | EPA CompTox Dashboard |
ZINC000056871298 | ZINC |
MTBLC4823 | Metabolights |
C09167 | KEGG Ligand |
The data in this table is sourced from UniChem at EBI. |