Dataset

Tiliroside

This MassBank record with Accession MSBNK-BS-BS003231 contains the MS2 mass spectrum of Tiliroside with the InChIkey DVGGLGXQSFURLP-VWMSDXGPSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
SMILES C1(=C(C(=C(C(=C1/C(=C(/C(=O)OC([C@]2([H])[C@]([H])([C@@]([H])([C@]([H])([C@@]([H])(O2)OC3=C(OC4=C(C(=C(C(=C4C3=O)O[H])[H])O[H])[H])C5=C(C(=C(C(=C5[H])[H])O[H])[H])[H])O[H])O[H])O[H])([H])[H])\[H])/[H])[H])[H])O[H])[H])[H]
InChI Key DVGGLGXQSFURLP-VWMSDXGPSA-N
Molecular Formula C30H26O13
Exact Mass 594.137 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-BS003231
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:39.391345
MetadataModified 2024-01-11T12:33:39.563258
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C17140 KEGG Ligand
CHEMBL266564 ChEMBL
5320686 PubChem
60024913 NMRShiftDB
LMPK12111791 LipidMaps
PD082091 ProbesDrugs
15359958 PubChem: Thomson Pharma
20316-62-5 ACToR
SCHEMBL23597 SureChEMBL
14862615 PubChem: Thomson Pharma
15M04TXR9M FDA SRS
MTBLC80944 Metabolights
143461 Brenda
MolPort-001-740-347 MolPort
37678 Brenda
CB9169225 ChemicalBook
80944 ChEBI
MCULE-6075035042 Mcule
HY-N2443 MedChemExpress
ZINC000017654711 ZINC
TILIROSIDE rxnorm
J415.720F Nikkaji
J15.510A Nikkaji
The data in this table is sourced from UniChem at EBI.