Dataset

Oleanolic acid base + O-HexA-Hex

This MassBank record with Accession MSBNK-RIKEN-PR308912 contains the MS2 mass spectrum of Oleanolic acid base + O-HexA-Hex with the InChIkey BQPYEFAVIPEQIK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)
SMILES O=C(O)C7OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CCC5(C(=O)O)(CCC1(C)C4(C)(CCC3(C2(C)(C))))))C(O)C(OC6OC(CO)C(O)C(O)C6(O))C7(O)
InChI Key BQPYEFAVIPEQIK-UHFFFAOYSA-N
Molecular Formula C42H66O14
Exact Mass 794.976 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-PR308912
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:46.121164
MetadataModified 2024-01-11T20:43:46.327850
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
70123726 NMRShiftDB
HMDB0034533 Human Metabolome Database
5087641 PubChem
The data in this table is sourced from UniChem at EBI.