Dataset
Isoschaftoside
Chemical Info
InChI | InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 |
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SMILES | Oc(c([C@H](O5)[C@@H]([C@H]([C@@H]([C@H]5CO)O)O)O)1)c([C@H](O4)[C@@H]([C@@H](O)[C@@H](O)C4)O)c(c(C2=O)c1OC(c(c3)ccc(O)c3)=C2)O |
InChI Key | OVMFOVNOXASTPA-VYUBKLCTSA-N |
Molecular Formula | C26H28O14 |
Exact Mass | 564.148 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00722 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:36:05.038602 |
MetadataModified | 2024-01-11T16:36:05.298632 |
MetadataPublished | 2016-01-19 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
52012-29-0 | ACToR |
60022858 | NMRShiftDB |
16865390 | PubChem: Thomson Pharma |
LMPK12110243 | LipidMaps |
H27X8715V3 | FDA SRS |
PD125721 | ProbesDrugs |
3084995 | PubChem |
CHEMBL2437365 | ChEMBL |
75589 | ChEBI |
SCHEMBL5082977 | SureChEMBL |
MTBLC75589 | Metabolights |
MolPort-039-141-255 | MolPort |
HY-N1458 | MedChemExpress |
J376.232G | Nikkaji |
ZINC000059730688 | ZINC |
The data in this table is sourced from UniChem at EBI. |