Basic information
- Standard SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
UYLDMCQVSGIZMI-ROOKUYIKSA-O- Molecular formula
- C27H31O17+
- Average molar mass
- 627.5 g/mol
- Monoisotopic mass
- 627.15557595
Overview
Delphinidin 3-O-sophoroside is an anthocyanidin glycoside.
Names & identifiers
- Preferred name
- Delphinidin 3-O-sophoroside
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Names & synonyms
Delphinidin 3-O-sophorosideRefChem:131641Delphinidin 3-sophorosideCHEBI:80439LMPK12010280Q271494893,5,7,3',4',5'-Hexahydroxyflavylium 3-glucosyl-(1->2)-glucoside(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Database identifiers
- ChEBI
CHEBI:80439- Nikkaji
- J2.418.075A
Properties
Computed structural properties
- Topological polar surface area
- 281 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 7
- Heavy atoms
- 44
- Formal charge
- 1
- Complexity
- 919
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Anthocyanidins [PK1201]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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