Dataset

YAC_1D (Compound 7) Tephrinone.

A secondary metabolite determined by NMR spectroscopic, mass spectrometric, and single-crystal X-ray diffractometric analyses.

Chemical Info

molecular Image
InChI InChI=1S/C21H22O4/c1-13(2)9-10-15-19(24-3)12-17(23)20-16(22)11-18(25-21(15)20)14-7-5-4-6-8-14/h4-9,12,18,23H,10-11H2,1-3H3
SMILES COC1=C(CC=C(C)C)C2=C(C(=O)CC(C3=CC=CC=C3)O2)C(O)=C1
InChI Key NISHDQWTPMJBJI-UHFFFAOYSA-N
Molecular Formula C21H22O4
Exact Mass 338.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p62.s432.d2210
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D2210
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 2024-05-15T08:44:33.674180
MetadataModified 2024-09-23T09:37:29.090275
MetadataPublished 2024-03-05 20:39:34
Field Value
No additional information available for this Dataset.
Data-Source Molecule ID Data-Source
LMPK12140171 LipidMaps
J1.176.656K Nikkaji
CHEMBL1089227 ChEMBL
187002 ChEBI
75291-75-7 ACToR
16050234 PubChem: Thomson Pharma
60069194 NMRShiftDB
156589 PubChem
The data in this table is sourced from UniChem at EBI.