Dataset
Eriodictyol-7-neohesperidoside
Chemical Info
InChI | InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 |
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SMILES | C(C1(C(C(C(C(O1)(OC2(C(C(C(OC2(OC3=C(C(=C4C(=O)C(C(OC4=C3[H])(C5=C(C(=C(C(=C5[H])[H])O[H])O[H])[H])[H])([H])[H])O[H])[H])[H])(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H] |
InChI Key | OBKKEZLIABHSGY-DOYQYKRZSA-N |
Molecular Formula | C27H32O15 |
Exact Mass | 596.174 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003512 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:35:29.537197 |
MetadataModified | 2024-01-11T12:35:29.698203 |
MetadataPublished | 2017-12-01 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
14764828 | PubChem: Thomson Pharma |
13241-32-2 | ACToR |
60022478 | NMRShiftDB |
PD119965 | ProbesDrugs |
ZINC000008234301 | ZINC |
MTBLC7502 | Metabolights |
MolPort-001-741-223 | MolPort |
C09805 | KEGG Ligand |
529615 | eMolecules |
LMPK12140359 | LipidMaps |
7502 | ChEBI |
HY-N4119 | MedChemExpress |
CHEMBL3609603 | ChEMBL |
DTXSID70157530 | EPA CompTox Dashboard |
MCULE-4058220272 | Mcule |
HMDB0302534 | Human Metabolome Database |
J213.772K | Nikkaji |
SCHEMBL7203878 | SureChEMBL |
114627 | PubChem |
The data in this table is sourced from UniChem at EBI. |