Dataset

Madecassoside

This MassBank record with Accession MSBNK-RIKEN-PR301889 contains the MS2 mass spectrum of Madecassoside with the InChIkey BNMGUJRJUUDLHW-CIZDPPTDSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1
SMILES C[C@@H]1CC[C@@]2(CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI Key BNMGUJRJUUDLHW-CIZDPPTDSA-N
Molecular Formula C48H78O20
Exact Mass 975.132 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-PR301889
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:40:05.709952
MetadataModified 2024-01-11T20:40:05.867878
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
45356919 PubChem
PD088377 ProbesDrugs
ZINC000238808796 ZINC
CB6210654 ChemicalBook
The data in this table is sourced from UniChem at EBI.