Dataset

Echinocystic acid-3-O-glucoside

Chemical Info

InChI	InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)
SMILES	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O
InChI Key	WYDPEADEZMZKNM-UHFFFAOYSA-N
Molecular Formula	C36H58O9
Exact Mass	634.851 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR305314
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:38:15.209602
MetadataModified	2024-01-11T20:38:15.362099
MetadataPublished	2019-03-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
PD087434	ProbesDrugs
3568493	PubChem
The data in this table is sourced from UniChem at EBI.