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34425-22-4 molecular structure
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5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium chloride

ChemBase ID: 176252
Molecular Formular: C21H21ClO10
Molecular Mass: 468.83844
Monoisotopic Mass: 468.08232455
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1OC([C@H](C([C@@H]1O)O)O)CO)c1ccc(cc1)O)O)O.[Cl-]
Canonical SMILES:
OCC1O[C@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(cc2)O)O)[C@H](C([C@@H]1O)O)O.[Cl-]
InChI:
InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16?,17-,18?,19-,21+;/m1./s1
InChIKey:
CAHGSEFWVUVGGL-XWJIBMMDSA-N

Cite this record

CBID:176252 http://www.chembase.cn/molecule-176252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium chloride
IUPAC Traditional name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium chloride
Synonyms
3-(β-D-Galactopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyryliumChloride
3-(Galactosyloxy)-4',5,7-trihydroxyflavylium Chloride
Pelargonidin 3-Galactoside
Pelargonidin 3-β-D-Galactoside
CAS Number
34425-22-4
PubChem SID
164232162
PubChem CID
46782687

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P218510 external link Add to cart
PubChem 46782687 external link
Data Source Data ID Price
TRC
P218510 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.396818  H Acceptors 10 
H Donor LogD (pH = 5.5) 0.6192396 
LogD (pH = 7.4) -0.59826374  Log P 0.6714 
Molar Refractivity 114.2766 cm3 Polarizability 43.362774 Å3
Polar Surface Area 173.21 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P218510 external link
A galactoside of Pelargonidin. A naturally occurring anthocyanin which was tested for cell proliferation inhibitory activity against human cancer cell lines.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hertog, M., et al.: Lancet, 342, 1007 (1993)
  • • Frankel, E., et al.: J. Agric. Food Chem., 43, 890 (1993)
  • • Rackova, L., et al.: Bioorg. Med. Chem., 13, 6477 (1993)
  • • Amic, D., et al.: Curr. Med. Chem., 14, 827 (1993)
  • • Ray, S., et al.: Cent. Eur. J. Chem., 6,
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PATENTS

PATENTS

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INTERNET

INTERNET

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