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Stemphyloxin i

  • Formula: C21H34O6

  • Molecular weight: 382.50

  • Smiles: CCC(CO)C1C(C2C(CC(CC2C(=O)C1(C)O)(C)O)C)(C)C(=O)C=CO

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Stemphyloxin i

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Stemphyloxin i

  • First synonym: Stemphyloxin i

  • Synonyms: Stemphyloxin I,Deacyl-FR 225654,81210-11-9,1(2H)-Naphthalenone, octahydro-2,7-dihydroxy-3-((1R)-1-(hydroxymethyl)propyl)-4-((2Z)-3-hydroxy-1-oxo-2-propenyl)-2,4,5,7-tetramethyl-, (2S,3R,4R,4aS,5R,7R,8aS)-rel-,CHEBI:145070,(2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-3-[(2R)-1-hydroxybutan-2-yl]-4-[(2Z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one,(2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-3-[(2R)-1-hydroxybutan-2-yl]-4-[(Z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one

Identifiers / External links

  • CAS: 81210-11-9

  • PubChem CID: 6440666

  • Chemical Entities of Biological Interest (CHEBI): CHEBI:145070

Structure

  • Smiles: CCC(CO)C1C(C2C(CC(CC2C(=O)C1(C)O)(C)O)C)(C)C(=O)C=CO

  • Isomeric smiles: CC[C@@H](CO)[C@@H]1[C@]([C@H]2[C@@H](C[C@@](C[C@@H]2C(=O)[C@@]1(C)O)(C)O)C)(C)C(=O)/C=C\O

  • Inchi: InChI=1S/C21H34O6/c1-6-13(11-23)17-20(4,15(24)7-8-22)16-12(2)9-19(3,26)10-14(16)18(25)21(17,5)27/h7-8,12-14,16-17,22-23,26-27H,6,9-11H2,1-5H3/b8-7-/t12-,13+,14+,16+,17-,19-,20-,21+/m1/s1

  • Inchikey: YRECHDUAXCBBOZ-HOCCXODSSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C21H34O6

  • Molecular weight: 382.50

  • Monoisotopic mass: 382.2355388

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