Dataset

Isoschaftoside

This MassBank record with Accession MSBNK-Fiocruz-FIO00720 contains the MS2 mass spectrum of Isoschaftoside with the InChIkey OVMFOVNOXASTPA-VYUBKLCTSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
SMILES Oc(c([C@H](O5)[C@@H]([C@H]([C@@H]([C@H]5CO)O)O)O)1)c([C@H](O4)[C@@H]([C@@H](O)[C@@H](O)C4)O)c(c(C2=O)c1OC(c(c3)ccc(O)c3)=C2)O
InChI Key OVMFOVNOXASTPA-VYUBKLCTSA-N
Molecular Formula C26H28O14
Exact Mass 564.148 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00720
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:35:52.211824
MetadataModified 2024-01-11T16:35:52.401119
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
52012-29-0 ACToR
60022858 NMRShiftDB
16865390 PubChem: Thomson Pharma
LMPK12110243 LipidMaps
H27X8715V3 FDA SRS
PD125721 ProbesDrugs
3084995 PubChem
CHEMBL2437365 ChEMBL
75589 ChEBI
SCHEMBL5082977 SureChEMBL
MTBLC75589 Metabolights
MolPort-039-141-255 MolPort
HY-N1458 MedChemExpress
J376.232G Nikkaji
ZINC000059730688 ZINC
The data in this table is sourced from UniChem at EBI.