Dataset

Rhoifolin

This MassBank record with Accession MSBNK-Fiocruz-FIO00226 contains the MS2 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 O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C=C(c(c2)ccc(O)c2)1)=O
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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00226
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:37:14.032722
MetadataModified 2024-01-11T16:37:14.213078
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-8253708094 Mcule
239908 Brenda
HY-N0755 MedChemExpress
227779 Brenda
ZINC000003978800 ZINC
SCHEMBL118911 SureChEMBL
HMDB0303149 Human Metabolome Database
J13.923H Nikkaji
CHEMBL395990 ChEMBL
C12627 KEGG Ligand
31227 ChEBI
5851863 eMolecules
60005883 NMRShiftDB
PD000752 ProbesDrugs
LMPK12110356 LipidMaps
5282150 PubChem
LSM-20984 LINCS
96100839 PubChem: Thomson Pharma
17306-46-6 ACToR
MolPort-001-742-281 MolPort
MTBLC31227 Metabolights
K86F9AKS2A FDA SRS
CB8725424 ChemicalBook
The data in this table is sourced from UniChem at EBI.