Dataset
Apiin
Chemical Info
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 |
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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-BS003827 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:34:17.444941 |
MetadataModified | 2024-01-11T12:34:17.599731 |
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. |