Dataset

Isorhoifolin

This MassBank record with Accession MSBNK-BS-BS003228 contains the MS2 mass spectrum of Isorhoifolin with the InChIkey FKIYLTVJPDLUDL-SLNHTJRHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
SMILES C(C1(C(C(C(C(O1)(OC(C2(C(C(C(C(O2)(OC3=C(C(=C4C(=C3[H])OC(=C(C4=O)[H])C5=C(C(=C(C(=C5[H])[H])O[H])[H])[H])O[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H]
InChI Key FKIYLTVJPDLUDL-SLNHTJRHSA-N
Molecular Formula C27H30O14
Exact Mass 578.164 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-BS-BS003228
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:00.851653
MetadataModified 2024-01-11T12:34:01.004843
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL454778 ChEMBL
PD151010 ProbesDrugs
14813288 PubChem: Thomson Pharma
LMPK12110355 LipidMaps
60024646 NMRShiftDB
MolPort-028-754-114 MolPort
CB4333333 ChemicalBook
50524085 BindingDB
HY-N3460 MedChemExpress
0B66T65281 FDA SRS
ZINC000004349417 ZINC
9851181 PubChem
J146.444B Nikkaji
HMDB0037349 Human Metabolome Database
249136 Brenda
The data in this table is sourced from UniChem at EBI.