Dataset

Ginsenoside Re

This MassBank record with Accession MSBNK-RIKEN-PR305320 contains the MS2 mass spectrum of Ginsenoside Re with the InChIkey PWAOOJDMFUQOKB-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3
SMILES CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O
InChI Key PWAOOJDMFUQOKB-UHFFFAOYSA-N
Molecular Formula C48H82O18
Exact Mass 947.166 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-RIKEN-PR305320
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:02.182968
MetadataModified 2024-01-11T20:43:02.382083
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
432449 PubChem
60030843 NMRShiftDB
PD056300 ProbesDrugs
29549699 eMolecules
51542-56-4 ACToR
52286-59-6 ACToR
HMDB0035749 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.