Dataset

Soyasapogenol B base + O-HexA-dHex-dHex-Pen

This MassBank record with Accession MSBNK-RIKEN-PR310684 contains the MS2 mass spectrum of Soyasapogenol B base + O-HexA-dHex-dHex-Pen with the InChIkey JDICAJDVZQOPIE-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C53H86O21/c1-22-31(56)34(59)38(63)44(68-22)71-30-19-48(3,4)18-25-24-10-11-28-50(6)14-13-29(51(7,21-54)27(50)12-15-53(28,9)52(24,8)17-16-49(25,30)5)70-47-42(37(62)36(61)40(72-47)43(65)66)74-46-41(33(58)26(55)20-67-46)73-45-39(64)35(60)32(57)23(2)69-45/h10,22-23,25-42,44-47,54-64H,11-21H2,1-9H3,(H,65,66)
SMILES O=C(O)C9OC(OC3CCC4(C)(C5CC=C2C6CC(C)(C)CC(OC1OC(C)C(O)C(O)C1(O))C6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(OC8OCC(O)C(O)C8(OC7OC(C)C(O)C(O)C7(O)))C(O)C9(O)
InChI Key JDICAJDVZQOPIE-UHFFFAOYSA-N
Molecular Formula C53H86O21
Exact Mass 1059.250 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-PR310684
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:21.389475
MetadataModified 2024-01-11T20:43:21.589201
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
182152 ChEBI
78117427 PubChem
The data in this table is sourced from UniChem at EBI.