Dataset

Apiin

This MassBank record with Accession MSBNK-BS-BS003824 contains the MS2 mass spectrum of Apiin with the InChIkey NTDLXWMIWOECHG-YRCFQSNFSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
SMILES C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O
InChI Key NTDLXWMIWOECHG-YRCFQSNFSA-N
Molecular Formula C26H28O14
Exact Mass 564.148 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-BS003824
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:33.014983
MetadataModified 2024-01-11T12:34:33.191245
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5280746 PubChem
60025879 NMRShiftDB
LMPK12110337 LipidMaps
SCHEMBL316910 SureChEMBL
6QU3EZE37U FDA SRS
LSM-18987 LINCS
PD002545 ProbesDrugs
MolPort-003-665-827 MolPort
92092 Brenda
158752 Brenda
100100 Brenda
MTBLC15932 Metabolights
29748 Brenda
15932 ChEBI
C04858 KEGG Ligand
CHEMBL1535342 ChEMBL
HY-N0577 MedChemExpress
153268 BindingDB
ZINC000003983878 ZINC
J41.409C Nikkaji
The data in this table is sourced from UniChem at EBI.