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38216-54-5 molecular structure
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(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-2,3-dihydro-1-benzofuran-3-one

ChemBase ID: 160888
Molecular Formular: C15H10O6
Molecular Mass: 286.2363
Monoisotopic Mass: 286.04773804
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)O/C(=C\c1cc(c(cc1)O)O)/C2=O)O)O
Canonical SMILES:
Oc1cc2O/C(=C\c3ccc(c(c3)O)O)/C(=O)c2c(c1)O
InChI:
InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-
InChIKey:
WBEFUVAYFSOUEA-PQMHYQBVSA-N

Cite this record

CBID:160888 http://www.chembase.cn/molecule-160888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-2,3-dihydro-1-benzofuran-3-one
IUPAC Traditional name
aureusidin
Synonyms
(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-3(2H)-benzofuranone
Cernuin
Aureusidin
CAS Number
38216-54-5
PubChem SID
162255023
PubChem CID
5281220

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A794550 external link Add to cart
PubChem 5281220 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 5281220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.669575  H Acceptors
H Donor LogD (pH = 5.5) 2.635104 
LogD (pH = 7.4) 2.4455278  Log P 2.6380131 
Molar Refractivity 74.9699 cm3 Polarizability 27.75584 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - A794550 external link
Aureusidin synthase, which plays a key role in the yellow coloration of snapdragon flowers, is a homolog of plant polyphenol oxidase (PPO).

REFERENCES

REFERENCES

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  • • Gandia-Herrero, F., et al.: Nature, 437, 334 (1983)
  • • Schwartz, S., et al.: Food Chem .Toxicol., 21, 531 (1983)
  • • Ros, J., et al.: Biochem. J., 295, 309 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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