Dataset

Asiaticoside

This MassBank record with Accession MSBNK-RIKEN-PR303873 contains the MS2 mass spectrum of Asiaticoside with the InChIkey WYQVAPGDARQUBT-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
SMILES CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Key WYQVAPGDARQUBT-UHFFFAOYSA-N
Molecular Formula C48H78O19
Exact Mass 959.133 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-PR303873
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:39:15.911787
MetadataModified 2024-01-11T20:39:16.074897
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
26143 Brenda
MCULE-7993808937 Mcule
HMDB0036656 Human Metabolome Database
31657626 eMolecules
PD056375 ProbesDrugs
108062 PubChem
16830-15-2 ACToR
80004722 NMRShiftDB
SCHEMBL664796 SureChEMBL
The data in this table is sourced from UniChem at EBI.