Dataset
Cercosporin
Chemical Info
InChI | InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3/t10-,11-/m1/s1 |
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SMILES | C[C@H](CC1=C(C(=C2C(=O)C=C3C4=C5C(=CC(=O)C6=C(C(=C(C(=C56)C1=C42)C[C@@H](C)O)OC)O)OCO3)O)OC)O |
InChI Key | MXLWQNCWIIZUQT-GHMZBOCLSA-N |
Molecular Formula | C29H26O10 |
Exact Mass | 534.153 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000540 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:22:59.231612 |
MetadataModified | 2024-01-11T09:22:59.386786 |
MetadataPublished | 2017-07-07 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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36101-35-6 | ACToR |
80002043 | NMRShiftDB |
91617 | PubChem |
ZINC000004536350 | ZINC |
The data in this table is sourced from UniChem at EBI. |