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
J54.419A Nikkaji
13818797 PubChem
MCULE-9654942913 Mcule
ZINC000027642641 ZINC
PD044463 ProbesDrugs
70088131 NMRShiftDB
PLZ86LH7A6 FDA SRS
MolPort-039-336-978 MolPort
CHEMBL422680 ChEMBL
29539174 eMolecules
25718245 eMolecules
The data in this table is sourced from UniChem at EBI.