Dataset

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

This MassBank record with Accession MSBNK-RIKEN-PR310689 contains the MS2 mass spectrum of Soyasapogenol B base + O-dHex, O-HexA-HexA-dHex with the InChIkey BZPDIKFPGLGIHP-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C54H86O23/c1-21-29(56)31(58)37(64)45(70-21)73-28-19-50(5)16-17-53(8)23(24(50)18-49(28,3)4)10-11-26-51(6)14-13-27(52(7,20-55)25(51)12-15-54(26,53)9)72-47-41(35(62)33(60)39(74-47)43(66)67)77-48-42(36(63)34(61)40(75-48)44(68)69)76-46-38(65)32(59)30(57)22(2)71-46/h10,21-22,24-42,45-48,55-65H,11-20H2,1-9H3,(H,66,67)(H,68,69)
SMILES CC1OC(OC2CC3(C)CCC4(C)C(=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC45C)C3CC2(C)C)C(O)C(O)C1O
InChI Key BZPDIKFPGLGIHP-UHFFFAOYSA-N
Molecular Formula C54H86O23
Exact Mass 1103.259 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-PR310689
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:37:19.891808
MetadataModified 2025-02-09T18:22:36.250248
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
139291802 PubChem
The data in this table is sourced from UniChem at EBI.