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18916-17-1 molecular structure
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1-(4-{[(2R,3S,4R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

ChemBase ID: 120138
Molecular Formular: C27H34O14
Molecular Mass: 582.55046
Monoisotopic Mass: 582.19485577
SMILES and InChIs

SMILES:
[C@H]1([C@H](O[C@H](C([C@H]1O)O)CO)Oc1cc(c(c(c1)O)C(=O)CCc1ccc(cc1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O
Canonical SMILES:
OC[C@@H]1O[C@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@H]([C@@H](C1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18-,20-,21?,22+,23+,24+,25-,26-,27-/m0/s1
InChIKey:
CWBZAESOUBENAP-UECFNAJNSA-N

Cite this record

CBID:120138 http://www.chembase.cn/molecule-120138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-{[(2R,3S,4R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
IUPAC Traditional name
1-(4-{[(2R,3S,4R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
Synonyms
1-(4-(((2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl )propan-1-one
Naringin DC
Naringin dihydrochalcone
CAS Number
18916-17-1
PubChem SID
162214491
PubChem CID
66523441

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66523441 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.337157  H Acceptors 14 
H Donor LogD (pH = 5.5) 0.903484 
LogD (pH = 7.4) 0.89857626  Log P 0.90354675 
Molar Refractivity 136.7213 cm3 Polarizability 54.758804 Å3
Polar Surface Area 236.06 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Application(s)
Artificial sweetener expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 1. Raphael Ikan. Natural products: a laboratory guide. Publie' par Academic Press, 1991. 360 pages. ISBN 0123705517. Chapitre 1-Flavonoides, E. Synthesis of Naringin Dihydrochalcone?A Sweetening Agen
  • • t. pages 17-18.
  • • 2. P Tomasik, Chemical and Functional Properties of Food Saccharides, CRC Press, 2003, 440 p. (ISBN 9780849314865), p. 389
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PATENTS

PATENTS

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INTERNET

INTERNET

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