Dataset

Phylloquinone

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81942 contains the MS mass spectrum of Phylloquinone with the InChIkey MBWXNTAXLNYFJB-LKUDQCMESA-N.

Chemical Info

molecular Image
InChI InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
SMILES CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C
InChI Key MBWXNTAXLNYFJB-LKUDQCMESA-N
Molecular Formula C31H46O2
Exact Mass 450.350 g/mol

Data and Resources

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-BML81942
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:26:44.519750
MetadataModified 2024-01-11T22:26:44.699795
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C02059 KEGG Ligand
CHEMBL520156 ChEMBL
5280483 PubChem
14784162 PubChem: Thomson Pharma
11104-38-4 ACToR
27696-10-2 ACToR
81818-54-4 ACToR
PD131545 ProbesDrugs
60015825 NMRShiftDB
10485-69-5 ACToR
J20.960K Nikkaji
SCHEMBL351364 SureChEMBL
J20.883C Nikkaji
50240045 BindingDB
LSM-43150 LINCS
CB0482554 ChemicalBook
CB3482555 ChemicalBook
The data in this table is sourced from UniChem at EBI.