Dataset

Madecassoside

This MassBank record with Accession MSBNK-RIKEN-PR305435 contains the MS2 mass spectrum of Madecassoside with the InChIkey BNMGUJRJUUDLHW-UHFFFAOYSA-N.

Chemical Information

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
SMILES CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Key BNMGUJRJUUDLHW-UHFFFAOYSA-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-PR305435
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MetadataPublished 2019-03-28
Related Molecule
  • [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL8816653 SureChEMBL
    60028500 NMRShiftDB
    34540-22-2 ACToR
    PD043673 ProbesDrugs
    HMDB0040122 Human Metabolome Database
    HY-N0568 MedChemExpress
    161823 PubChem
    The data in this table is sourced from UniChem at EBI.