Dataset

Ginsenoside-Rb1

This MassBank record with Accession MSBNK-Fiocruz-FIO00095 contains the MS2 mass spectrum of Ginsenoside-Rb1 with the InChIkey GZYPWOGIYAIIPV-JBDTYSNRSA-N.

Chemical Info

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

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00095
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:37:17.937303
MetadataModified	2024-01-11T16:37:18.126643
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
50317541	BindingDB
7413S0WMH6	FDA SRS
HY-N0039	MedChemExpress
LMPR0106080013	LipidMaps
3919	Brenda
DB06749	DrugBank
175326	Brenda
MTBLC67989	Metabolights
67989	Rhea
CB7237661	ChemicalBook
J61.213H	Nikkaji
67989	ChEBI
9898279	PubChem
14866015	PubChem: Thomson Pharma
PD012060	ProbesDrugs
14866014	PubChem: Thomson Pharma
60027573	NMRShiftDB
CHEMBL501515	ChEMBL
26750358	eMolecules
30513029	eMolecules
The data in this table is sourced from UniChem at EBI.