Dataset

alpha-Hederin

This MassBank record with Accession MSBNK-RIKEN-PR305413 contains the MS2 mass spectrum of alpha-Hederin with the InChIkey KEOITPILCOILGM-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)
SMILES CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O
InChI Key KEOITPILCOILGM-UHFFFAOYSA-N
Molecular Formula C41H66O12
Exact Mass 750.967 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-PR305413
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:31:04.508881
MetadataModified 2025-02-09T18:29:39.173369
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
267360 PubChem
HMDB0248219 Human Metabolome Database
CHEMBL1980760 ChEMBL
PD056566 ProbesDrugs
70040515 NMRShiftDB
27013-91-8 ACToR
The data in this table is sourced from UniChem at EBI.