Dataset

Neosolaniol

This MassBank record with Accession MSBNK-AAFC-AC000201 contains the MS2 mass spectrum of Neosolaniol with the InChIkey TVZHDVCTOCZDNE-WVJYZQHISA-N.

Chemical Info

molecular Image
InChI InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1
SMILES CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI Key TVZHDVCTOCZDNE-WVJYZQHISA-N
Molecular Formula C19H26O8
Exact Mass 382.163 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-AAFC-AC000201
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:21:53.281341
MetadataModified 2024-01-11T09:21:53.452620
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-9654942913 Mcule
ZINC000027642641 ZINC
PLZ86LH7A6 FDA SRS
70088131 NMRShiftDB
PD044463 ProbesDrugs
13818797 PubChem
J54.419A Nikkaji
CHEMBL422680 ChEMBL
29539174 eMolecules
25718245 eMolecules
The data in this table is sourced from UniChem at EBI.