Dataset

Hederagenin base + O-HexA-Hex

This MassBank record with Accession MSBNK-RIKEN-PR310666 contains the MS2 mass spectrum of Hederagenin base + O-HexA-Hex with the InChIkey JDGKHHCYVKBIIT-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-30(49)31(29(48)32(57-35)33(50)51)56-34-28(47)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)
SMILES O=C(O)C7OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CCC5(C(=O)O)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(O)C(OC6OC(CO)C(O)C(O)C6(O))C7(O)
InChI Key JDGKHHCYVKBIIT-UHFFFAOYSA-N
Molecular Formula C42H66O15
Exact Mass 810.975 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-PR310666
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:38:10.300921
MetadataModified 2024-01-11T20:38:10.507878
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HMDB0034540 Human Metabolome Database
70122552 NMRShiftDB
197010 ChEBI
12442935 PubChem
The data in this table is sourced from UniChem at EBI.