Dataset
Spiraeoside
Chemical Info
InChI | InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 |
---|---|
SMILES | C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])O[H])O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H] |
InChI Key | OIUBYZLTFSLSBY-HMGRVEAOSA-N |
Molecular Formula | C21H20O12 |
Exact Mass | 464.096 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-BS003310 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:34:58.318903 |
MetadataModified | 2024-01-11T12:34:58.472278 |
MetadataPublished | 2017-12-01 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
CHEMBL402947 | ChEMBL |
36095549 | eMolecules |
30512689 | eMolecules |
DTXSID00174078 | EPA CompTox Dashboard |
ZINC000004349687 | ZINC |
50362884 | BindingDB |
MCULE-3523271321 | Mcule |
229830 | Brenda |
CB4778149 | ChemicalBook |
229829 | Brenda |
14809281 | PubChem: Thomson Pharma |
MTBLC75839 | Metabolights |
HMDB0037932 | Human Metabolome Database |
138081 | Brenda |
13691 | Brenda |
49390 | Brenda |
174045 | Brenda |
25125 | Brenda |
83696 | Brenda |
49391 | Brenda |
5320844 | PubChem |
60023819 | NMRShiftDB |
PD166756 | ProbesDrugs |
16223042 | PubChem: Thomson Pharma |
K2B74751XI | FDA SRS |
20229-56-5 | ACToR |
SCHEMBL1155660 | SureChEMBL |
LMPK12112184 | LipidMaps |
J94.563C | Nikkaji |
75839 | ChEBI |
The data in this table is sourced from UniChem at EBI. |