Dataset
Pygenic acid A b
Chemical Info
InChI | InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1 |
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SMILES | C([C@]1([H])C(C([C@@]2(C(C([C@@]3(C(=C(C([C@@]4([H])[C@]3(C(C([C@]5([H])[C@@]4(C([C@]([H])([C@]([H])(C5(C([H])([H])[H])C([H])([H])[H])O[H])O[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C([H])([H])[H])([H])[H])[H])[C@]2([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C(=O)O[H])([H])[H])([H])[H])([H])([H])[H] |
InChI Key | HFGSQOYIOKBQOW-RFMFWNHYSA-N |
Molecular Formula | C30H48O4 |
Exact Mass | 472.355 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-BS003193 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:35:37.313146 |
MetadataModified | 2024-01-11T12:35:37.484254 |
MetadataPublished | 2017-12-01 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
15917998 | PubChem |
SCHEMBL4962201 | SureChEMBL |
60023027 | NMRShiftDB |
J89.685C | Nikkaji |
CB0947158 | ChemicalBook |
22665 | Brenda |
ZINC000014980289 | ZINC |
HY-N1823 | MedChemExpress |
CHEMBL237535 | ChEMBL |
The data in this table is sourced from UniChem at EBI. |