Dataset

Medicagenic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003802 contains the MS2 mass spectrum of Medicagenic acid with the InChIkey IDGXIXSKISLYAC-WNTKNEGGSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
SMILES C([C@@]12C(C([C@]3([H])[C@@]([C@@]1([H])C(C(=C4[C@]2(C(C([C@@]5([C@@]4([H])C(C(C(C5([H])[H])([H])[H])(C([H])([H])[H])C([H])([H])[H])([H])[H])C(=O)O[H])([H])[H])([H])[H])C([H])([H])[H])[H])([H])[H])(C([C@@]([H])([C@@]([H])([C@@]3(C([H])([H])[H])C(=O)O[H])O[H])O[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key IDGXIXSKISLYAC-WNTKNEGGSA-N
Molecular Formula C30H46O6
Exact Mass 502.329 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-BS-BS003802
Version
Author
Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J14.220D Nikkaji
    167977 ChEBI
    50531256 BindingDB
    HY-N2472 MedChemExpress
    LMPR0106150034 LipidMaps
    KADTOY CCDC
    CHEMBL520726 ChEMBL
    ZINC000005663696 ZINC
    CB41365205 ChemicalBook
    65048 PubChem
    7X05537I17 FDA SRS
    SCHEMBL1050033 SureChEMBL
    PD125452 ProbesDrugs
    60022468 NMRShiftDB
    599-07-5 ACToR
    The data in this table is sourced from UniChem at EBI.