Basic information
- CAS
116964-02-4- Standard SMILES
OC[C@H]1O[C@@H](Oc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
MFKUFDGNYITGPN-WFRIJLMHSA-N- Molecular formula
- C22H28O13
- Average molar mass
- 500.4 g/mol
- Monoisotopic mass
- 500.15299094
Overview
Lawsoniaside has been reported in Lawsonia inermis with data available.
Names & identifiers
- Preferred name
- beta-D-Glucopyranoside, 2-hydroxy-1,4-naphthalenediyl bis-
- IUPAC
- (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]oxyoxane-3,4,5-triol
Names & synonyms
Lawsoniaside116964-02-4beta-D-Glucopyranoside, 2-hydroxy-1,4-naphthalenediyl bis-(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-((2-Hydroxynaphthalene-1,4-diyl)bis(oxy))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]oxyoxane-3,4,5-triolorb1696583SCHEMBL30849295DTXSID40922217(2S,3R,4S,5S,6R)-2-[(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triolAKOS030532107T326094-(Hexopyranosyloxy)-2-hydroxynaphthalen-1-yl hexopyranoside
Show more names
4-(beta-D-Glucopyranosyloxy)-2-hydroxynaphthalen-1-yl beta-D-glucopyranoside
Database identifiers
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 219 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 684
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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