Dataset

Rhoifolin

This MassBank record with Accession MSBNK-BS-BS003269 contains the MS mass spectrum of Rhoifolin with the InChIkey RPMNUQRUHXIGHK-PYXJVEIZSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES C([C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(O1)O[C@]2([H])[C@]([H])([C@@]([H])([C@]([H])(O[C@@]2([H])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])C(O[H])([H])[H])O[H])O[H])O[H])O[H])O[H])([H])([H])[H]
InChI Key RPMNUQRUHXIGHK-PYXJVEIZSA-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-BS003269
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:08.630943
MetadataModified 2024-01-11T12:34:08.811071
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL395990 ChEMBL
C12627 KEGG Ligand
31227 ChEBI
5851863 eMolecules
17306-46-6 ACToR
5282150 PubChem
96100839 PubChem: Thomson Pharma
60005883 NMRShiftDB
LSM-20984 LINCS
PD000752 ProbesDrugs
LMPK12110356 LipidMaps
HMDB0303149 Human Metabolome Database
J13.923H Nikkaji
SCHEMBL118911 SureChEMBL
227779 Brenda
HY-N0755 MedChemExpress
ZINC000003978800 ZINC
MCULE-8253708094 Mcule
239908 Brenda
K86F9AKS2A FDA SRS
MTBLC31227 Metabolights
CB8725424 ChemicalBook
The data in this table is sourced from UniChem at EBI.