Dataset

Secoisolariciresinol diglucoside

This MassBank record with Accession MSBNK-RIKEN-PR307922 contains the MS2 mass spectrum of Secoisolariciresinol diglucoside with the InChIkey SBVBJPHMDABKJV-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3
SMILES COC1=C(O)C=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1
InChI Key SBVBJPHMDABKJV-UHFFFAOYSA-N
Molecular Formula C32H46O16
Exact Mass 686.704 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR307922
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:38:34.079264
MetadataModified 2024-01-11T20:38:34.242024
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
70122805 NMRShiftDB
PD056624 ProbesDrugs
HMDB0036323 Human Metabolome Database
74328989 PubChem
172801 ChEBI
The data in this table is sourced from UniChem at EBI.