Dataset

Ginsenoside-Rb1

This MassBank record with Accession MSBNK-Fiocruz-FIO00096 contains the MS2 mass spectrum of Ginsenoside-Rb1 with the InChIkey GZYPWOGIYAIIPV-JBDTYSNRSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
SMILES O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@]([C@@]8([H])7)([C@]([C@@](C)(CC7)3)(C[C@H]([C@]([H])([C@]([C@@](CCC=C(C)C)(C)O[C@H](O5)[C@@H]([C@H]([C@H](O)[C@H]5CO[C@@H]([C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]6O)O)O)([H])4)[C@]3(CC4)C)O)[H])C)2)[C@H]([C@@H]([C@@H](CO)O2)O)O)[C@@H]1O)CO
InChI Key GZYPWOGIYAIIPV-JBDTYSNRSA-N
Molecular Formula C54H92O23
Exact Mass 1108.603 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-FIO00096
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:38:24.993152
MetadataModified 2024-01-11T16:38:25.168129
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HY-N0039 MedChemExpress
LMPR0106080013 LipidMaps
7413S0WMH6 FDA SRS
50317541 BindingDB
J61.213H Nikkaji
MolPort-016-638-397 MolPort
26750358 eMolecules
30513029 eMolecules
CHEMBL501515 ChEMBL
67989 ChEBI
9898279 PubChem
14866015 PubChem: Thomson Pharma
PD012060 ProbesDrugs
14866014 PubChem: Thomson Pharma
60027573 NMRShiftDB
67989 Rhea
3919 Brenda
175326 Brenda
MTBLC67989 Metabolights
CB7237661 ChemicalBook
DB06749 DrugBank
The data in this table is sourced from UniChem at EBI.