Basic information
- CAS
22631-97-6- Standard SMILES
CC1=C(O)C(C)=C(CO)C(=O)C1=O- InChIKey
NIZXGIRUXUPPCW-UHFFFAOYSA-N- Molecular formula
- C9H10O4
- Average molar mass
- 182.17 g/mol
- Monoisotopic mass
- 182.0579088
Overview
Shanorellin is a member of the class monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2, 3, 5 and 6 are replaced by hydroxy, methyl, methyl and hydroxymethyl groups, respectively. It is a secondary metabolite synthesized by several fungi of the Ascomycota phylum. It has a role as a fungal metabolite. It is a diol, a beta-hydroxy ketone and a member of monohydroxy-1,4-benzoquinones.
Names & identifiers
- Preferred name
- Shanorellin
- IUPAC
- 5-hydroxy-3-(hydroxymethyl)-4,6-dimethylcyclohexa-3,5-diene-1,2-dione
- English name
- 2-Hydroxy-6-hydroxymethyl-3,5-dimethyl-1,4-benzoquinone
- Molecular weight
- 0
Names & synonyms
Shanorellin22631-97-62,6-Dimethyl-3-hydroxymethyl-5-hydroxy-1,4-benzoquinone5-hydroxy-3-(hydroxymethyl)-4,6-dimethylcyclohexa-3,5-diene-1,2-dione2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-4-hydroxy-6-(hydroxymethyl)-3,5-dimethylcyclohexa-3,5-diene-1,2-dione2-hydroxy-6-hydroxymethyl-3,5-dimethyl-1,4-benzoquinoneDTXSID40945289CHEBI:156385ISBZQQHZWPNKOK-UHFFFAOYSA-Np-Benzoquinone, 2-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2-hydroxy-6-hydroxymethyl-3,5-dimethyl-2,5-cyclohexadiene-1,4-dione
Show more names
2-hydroxy-6-(hydroxymethyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione2-Hydroxy-6-(hydroxymethyl)-3,5-dimethylbenzo-1,4-quinone #
Database identifiers
- CAS
22631-97-6- PubChem CID
- 89778
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 347
Chemistry & industry
Additional notes
DefinitionChEBI: Shanorellin is a member of the class monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2, 3, 5 and 6 are replaced by hydroxy, methyl, methyl and hydroxymethyl groups, respectively. It is a secondary metabolite synthesized by several fungi of the Ascomycota phylum. It has a role as a fungal metabolite. It is a diol, a beta-hydroxy ketone and a member of monohydroxy-1,4-benzoquinones.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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