Ergosta-4,6,8(14),22-tetraen-3-one
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Formula: C28H40O
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Molecular weight: 392.60
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Smiles: CC(C)C(C)C=CC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C
Ergosta-4,6,8(14),22-tetraen-3-one
Names
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Mycotoxin name: Ergosta-4,6,8(14),22-tetraen-3-one
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First synonym: Ergosta-4,6,8(14),22-tetraen-3-one
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Synonyms: Ergosta-4,6,8(14),22-tetraen-3-one,19254-69-4,UNII-RI51Y55U8P,Ergosta-4,6,8(14),22-tetraen-3-one, (22E)-,RI51Y55U8P,(22E)-Ergosta-4,6,8(14),22-tetraen-3-one,(9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one,SCHEMBL6365010,CHEMBL3588948,CHEBI:69431,ZINC5761087,NSC785136,AKOS022184779,NSC-785136,W2324,(22E)-Ergosta-4,6,8(14),22-tetren-3-one,24-methylcholesta-4,6,8(14),22-tetraen-3-one,(22e,24r)-ergosta-4,6,8(14),22-tetraen-3-one,Q27104972
Identifiers / External links
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CAS: 19254-69-4
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PubChem CID: 6441416
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ChemSpiderID: 69920
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ChEMBL: CHEMBL3588948,CHEMBL6365010
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US FDA (UNII): UNII-RI51Y55U8P
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Wikidata (wiki): Q27104972
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Chemical Entities of Biological Interest (CHEBI): CHEBI:69431
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CompTox Chemicals Dashboard (DTXSID): DTXSID201296846
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SCHEMBL: SCHEMBL6365010
Structure
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Smiles: CC(C)C(C)C=CC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C
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Isomeric smiles: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C
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Inchi: InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20+,24+,26-,27-,28+/m0/s1
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Inchikey: OIMXTYUHMBQQJM-HSVWHVBGSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C28H40O
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Molecular weight: 392.60
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Monoisotopic mass: 392.307915895
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Fungi
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Fungi id Species 30 Alternaria alternata