Dataset

lanatoside C

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81570 contains the MS mass spectrum of lanatoside C with the InChIkey JAYAGJDXJIDEKI-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3
SMILES CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O
InChI Key JAYAGJDXJIDEKI-UHFFFAOYSA-N
Molecular Formula C49H76O20
Exact Mass 984.493 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81570
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:22:00.019300
MetadataModified 2024-01-11T22:22:00.190794
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
3879 PubChem
60064391 NMRShiftDB
11019-78-6 ACToR
PD055771 ProbesDrugs
560025 eMolecules
HMDB0249790 Human Metabolome Database
SCHEMBL18223891 SureChEMBL
CHEMBL110309 ChEMBL
The data in this table is sourced from UniChem at EBI.