Dataset

Secoisolariciresinol

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82373 contains the MS mass spectrum of Secoisolariciresinol with the InChIkey PUETUDUXMCLALY-HOTGVXAUSA-N.

Chemical Info

InChI	InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
SMILES	COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O
InChI Key	PUETUDUXMCLALY-HOTGVXAUSA-N
Molecular Formula	C20H26O6
Exact Mass	362.173 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML82373
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:26:07.517977
MetadataModified	2024-01-11T22:26:07.689542
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C18167	KEGG Ligand
SAM001246678	NIH Clinical Collection
CHEMBL368347	ChEMBL
524553	eMolecules
65373	PubChem
60022413	NMRShiftDB
PD002865	ProbesDrugs
M8QRJ7JEJH	FDA SRS
65004	ChEBI
14828372	PubChem: Thomson Pharma
29388-59-8	ACToR
SCHEMBL12427083	SureChEMBL
14852581	PubChem: Thomson Pharma
LSM-5964	LINCS
CAYHAL	CCDC
J20.796I	Nikkaji
CB6369651	ChemicalBook
65004	Rhea
MTBLC65004	Metabolights
21362	Brenda
171773	Brenda
DB12179	DrugBank
HMDB0013692	Human Metabolome Database
50240914	BindingDB
ZINC000002020114	ZINC
HY-N6071	MedChemExpress
DTXSID50183615	EPA CompTox Dashboard
GO6	PDBe
The data in this table is sourced from UniChem at EBI.