Dataset

Soyasapogenol B base + O-HexA-pen-Hex, O-Hex

This MassBank record with Accession MSBNK-RIKEN-PR308936 contains the MS2 mass spectrum of Soyasapogenol B base + O-HexA-pen-Hex, O-Hex with the InChIkey RCDRIURETSURJH-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C53H86O23/c1-48(2)16-23-22-8-9-28-50(4)12-11-29(51(5,21-56)27(50)10-13-53(28,7)52(22,6)15-14-49(23,3)17-30(48)73-44-38(65)31(58)24(57)20-69-44)72-47-42(37(64)36(63)40(74-47)43(67)68)76-46-41(35(62)33(60)26(19-55)71-46)75-45-39(66)34(61)32(59)25(18-54)70-45/h8,23-42,44-47,54-66H,9-21H2,1-7H3,(H,67,68)
SMILES CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)CC1OC1OCC(O)C(O)C1O
InChI Key RCDRIURETSURJH-UHFFFAOYSA-N
Molecular Formula C53H86O23
Exact Mass 1091.248 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-PR308936
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:06:21.482134
MetadataModified 2025-02-09T18:31:42.153803
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
139292044 PubChem
The data in this table is sourced from UniChem at EBI.