Dataset

Soyasaponin I; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V

This MassBank record with Accession MSBNK-MSSJ-MSJ00879 contains the MS2 mass spectrum of Soyasaponin I with the InChIkey PTDAHAWQAGSZDD-IOVCITQVSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI Key PTDAHAWQAGSZDD-IOVCITQVSA-N
Molecular Formula C48H78O18
Exact Mass 942.519 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-MSSJ-MSJ00879
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Maintainer
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MetadataPublished 2021-12-07
Related Molecule
  • (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB5345670 ChemicalBook
    ZINC000238809332 ZINC
    7701 Brenda
    MTBLC9211 Metabolights
    SCHEMBL397064 SureChEMBL
    122097 PubChem
    60078025 NMRShiftDB
    16153197 PubChem: Thomson Pharma
    51330-27-9 ACToR
    PD080516 ProbesDrugs
    9211 ChEBI
    C08983 KEGG Ligand
    CHEMBL511016 ChEMBL
    J21.686K Nikkaji
    HMDB0034649 Human Metabolome Database
    HY-N0310 MedChemExpress
    The data in this table is sourced from UniChem at EBI.