Dataset

Medicagenic acid

This MassBank record with Accession MSBNK-BS-BS003801 contains the MS2 mass spectrum of Medicagenic acid with the InChIkey IDGXIXSKISLYAC-WNTKNEGGSA-N.

Chemical Info

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-BS003801
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:07.378295
MetadataModified 2024-01-11T12:33:07.524362
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
KADTOY CCDC
J14.220D Nikkaji
LMPR0106150034 LipidMaps
ZINC000005663696 ZINC
167977 ChEBI
50531256 BindingDB
HY-N2472 MedChemExpress
CHEMBL520726 ChEMBL
PD125452 ProbesDrugs
60022468 NMRShiftDB
599-07-5 ACToR
CB41365205 ChemicalBook
65048 PubChem
SCHEMBL1050033 SureChEMBL
7X05537I17 FDA SRS
The data in this table is sourced from UniChem at EBI.