3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxybenzoic acid
Basic information
- CAS
80220-30-0- Standard SMILES
O=C(O)c1cc(O)c(O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1- InChIKey
PCNPDUJUHNLVNS-YANYRWCTSA-N- Molecular formula
- C13H16O13S
- Average molar mass
- 412.33 g/mol
- Monoisotopic mass
- 412.03116173
Overview
3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxybenzoic acid has been reported in Mimosa pudica and Gleditsia triacanthos with data available.
Names & identifiers
- Preferred name
- 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxybenzoic acid
- IUPAC
- 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxybenzoic acid
Database identifiers
- CAS
80220-30-0- PubChem CID
- 442991
- Nikkaji
- J1.004.501K
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 229 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 606
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Related reactions
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Compound notes
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