Dataset
YAC_4C (Compound 16) 12a-Hydroxyrotenone.c13
Chemical Info
InChI | InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1 |
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SMILES | C=C(C)[C@H]1CC2=C(C=CC3=C2O[C@@H]2COC4=CC(OC)=C(OC)C=C4[C@]2(O)C3=O)O1 |
InChI Key | JFVKWCYZKMUTLH-AYPBNUJASA-N |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.57992/nmrxiv.p62.s433.d2213 |
License URL | https://creativecommons.org/licenses/by/4.0/legalcode |
Source | https://nmrxiv.org/D2213 |
Version | |
Author | Atilaw Y, Muiva-Mutisya L, Bogaerts J, Duffy S, Valkonen A, Heydenreich M, Avery VM, Rissanen K, Erdélyi M, Yenesew A. |
Maintainer | |
Language | english |
MetadataCreated | 2024-04-22T15:54:33.593068 |
MetadataModified | 2024-09-23T09:30:13.203927 |
MetadataPublished | 2024-03-05 20:39:34 |
Field | Value |
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Measurement Technique | 13C nuclear magnetic resonance spectroscopy |
Measurement Variables |
|
Data-Source Molecule ID | Data-Source |
---|---|
60026042 | NMRShiftDB |
123103188 | PubChem: Thomson Pharma |
509-96-6 | ACToR |
68184 | PubChem |
MTBLC68051 | Metabolights |
HMDB0034145 | Human Metabolome Database |
CHEMBL240545 | ChEMBL |
C10464 | KEGG Ligand |
J12.204A | Nikkaji |
50480247 | BindingDB |
ZINC000004098734 | ZINC |
68051 | ChEBI |
CB41484379 | ChemicalBook |
The data in this table is sourced from UniChem at EBI. |