Dataset
Neohesperidin
Chemical Info
InChI | InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 |
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SMILES | C(C1(C(C(C(C(O1)(OC2(C(C(C(OC2(OC=3C(=C(C4=C(C3[H])OC(C(C4=O)([H])[H])(C=5C(=C(C(=C(C5[H])O[H])OC([H])([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 | ARGKVCXINMKCAZ-UZRWAPQLSA-N |
Molecular Formula | C28H34O15 |
Exact Mass | 610.190 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-BS003654 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:36:17.973790 |
MetadataModified | 2024-01-11T12:36:18.128040 |
MetadataPublished | 2017-12-01 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
ZINC000008234302 | ZINC |
MCULE-4044377173 | Mcule |
HY-N0101 | MedChemExpress |
9476 | Brenda |
MTBLC59016 | Metabolights |
SCHEMBL121675 | SureChEMBL |
J15.272B | Nikkaji |
442439 | PubChem |
60023886 | NMRShiftDB |
LMPK12140452 | LipidMaps |
14911998 | PubChem: Thomson Pharma |
OA5C88H3L0 | FDA SRS |
PD061202 | ProbesDrugs |
C09806 | KEGG Ligand |
59016 | ChEBI |
CHEMBL506398 | ChEMBL |
36095306 | eMolecules |
The data in this table is sourced from UniChem at EBI. |