Basic information
- CAS
168753-27-3- Standard SMILES
O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
HWGACSBPJIKSNP-KMKFZPLVSA-O- Molecular formula
- C39H39O21+
- Average molar mass
- 843.7 g/mol
- Monoisotopic mass
- 843.19838325
Overview
4'''-demalonylsalvianin is an anthocyanin cation. It is functionally related to a pelargonidin. It is a conjugate acid of a 4'''-demalonylsalvianin(1-).
Names & identifiers
- Preferred name
- 4'''-Demalonylsalvianin
- IUPAC
- 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
- English name
- 4'''-demalonylsalvianin
- Molecular formula
- C39H39O21+
- Molecular weight
- 843.71436
Names & synonyms
4'''-DemalonylsalvianinMonodemalonylsalvianin168753-27-33-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acidpelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside)3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 6-O-(carboxyacetyl)-beta-D-glucopyranosideSCHEMBL5072299CHEBI:31121DTXSID20415213LMPK12010447Q271141523,5,7,4'-Tetrahydroxyflavylium 3- (6''-p-caffeylglucoside)-5-(6'''-malonylglucoside)
Show more names
3-({6-O-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-5-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside
Properties
Computed structural properties
- Topological polar surface area
- 330 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 15
- Heavy atoms
- 60
- Formal charge
- 1
- Complexity
- 1,460
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Anthocyanidins [PK1201]
Chemistry & industry
Suppliers1 total
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
Additional notes
DefinitionChEBI: 4'''-demalonylsalvianin is an anthocyanin cation. It is functionally related to a pelargonidin. It is a conjugate acid of a 4'''-demalonylsalvianin(1-).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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