Dataset
Madecassic acid
Chemical Info
InChI | InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 |
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SMILES | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O |
InChI Key | PRAUVHZJPXOEIF-AOLYGAPISA-N |
Molecular Formula | C30H48O6 |
Exact Mass | 504.345 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-BS003837 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:35:25.228043 |
MetadataModified | 2024-01-11T12:35:25.383993 |
MetadataPublished | 2017-12-01 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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CHEMBL481854 | ChEMBL |
ZINC000014243546 | ZINC |
50244879 | BindingDB |
MADECASSIC ACID | rxnorm |
HY-N0569 | MedChemExpress |
MTBLC73058 | Metabolights |
DB14037 | DrugBank |
73412 | PubChem |
73058 | ChEBI |
PD044736 | ProbesDrugs |
60028579 | NMRShiftDB |
J39.267G | Nikkaji |
SCHEMBL153239 | SureChEMBL |
M7O1N24J82 | FDA SRS |
The data in this table is sourced from UniChem at EBI. |