Dataset

YAC_4A (Compound 13) Tephrosin.

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

InChI	InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1
SMILES	COC1=C(OC)C=C2C(=C1)OC[C@H]1OC3=C(C=CC4=C3C=CC(C)(C)O4)C(=O)[C@@]21O
InChI Key	AQBZCCQCDWNNJQ-AUSIDOKSSA-N

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p62.s427.d2169
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D2169
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	2024-05-15T08:37:06.276639
MetadataModified	2024-09-23T09:37:30.352887
MetadataPublished	2024-03-05 20:39:34

Field	Value
No additional information available for this Dataset.

Data-Source Molecule ID	Data-Source
9442	ChEBI
SCHEMBL766277	SureChEMBL
9C081V83CC	FDA SRS
114909	PubChem
76-80-2	ACToR
60069148	NMRShiftDB
14879685	PubChem: Thomson Pharma
PD044155	ProbesDrugs
DTXSID20878627	EPA CompTox Dashboard
MTBLC9442	Metabolights
10143339	eMolecules
CHEMBL241806	ChEMBL
C10535	KEGG Ligand
HY-N1166	MedChemExpress
CB81484766	ChemicalBook
50505206	BindingDB
J2.265.546I	Nikkaji
MCULE-5773910433	Mcule
ZINC000004098748	ZINC
LMPK12060047	LipidMaps
The data in this table is sourced from UniChem at EBI.