Dataset
-Thujone.apt
Chemical Info
InChI | InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1 |
---|---|
SMILES | CC(C)[C@]12CC(=O)[C@@H](C)[C@H]1C2 |
InChI Key | USMNOWBWPHYOEA-XKSSXDPKSA-N |
Molecular Formula | C10H16O |
Exact Mass | 152.230 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.57992/nmrxiv.p42.s258.d1499 |
License URL | https://creativecommons.org/licenses/by/4.0/legalcode |
Source | https://nmrxiv.org/D1499 |
Version | |
Author | Peter Spiteller |
Maintainer | |
Language | english |
MetadataCreated | 2024-04-22T16:10:18.875093 |
MetadataModified | 2024-09-23T09:32:05.688817 |
MetadataPublished | 2023-12-24 21:57:47 |
Field | Value |
---|---|
Measurement Technique | a |
Measurement Variables |
|
Data-Source Molecule ID | Data-Source |
---|---|
50045 | ChEBI |
30079529 | eMolecules |
CHEMBL3277898 | ChEMBL |
J22.151A | Nikkaji |
91456 | PubChem |
SCHEMBL337540 | SureChEMBL |
14772322 | PubChem: Thomson Pharma |
16178448 | PubChem: Thomson Pharma |
8ZI5R3T54Q | FDA SRS |
40265323 | NMRShiftDB |
LMPR0102120039 | LipidMaps |
DTXSID7057575 | EPA CompTox Dashboard |
ZINC000001081121 | ZINC |
HMDB0036113 | Human Metabolome Database |
MTBLC50045 | Metabolights |
The data in this table is sourced from UniChem at EBI. |