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4233-96-9 molecular structure
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(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

ChemBase ID: 127522
Molecular Formular: C22H18O11
Molecular Mass: 458.37172
Monoisotopic Mass: 458.0849114
SMILES and InChIs

SMILES:
Oc1cc(cc(O)c1O)C(=O)O[C@@H]1Cc2c(cc(O)cc2O)O[C@H]1c1cc(O)c(O)c(O)c1
Canonical SMILES:
Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O
InChI:
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1
InChIKey:
WMBWREPUVVBILR-NQIIRXRSSA-N

Cite this record

CBID:127522 http://www.chembase.cn/molecule-127522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
IUPAC Traditional name
gallocatechin gallate
Synonyms
(-)-Gallocatechin gallate
(-)-Gallocatechin gallate
(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)
Gallocatechin gallate
CAS Number
4233-96-9
MDL Number
MFCD00214298
PubChem SID
162221841
24895275
PubChem CID
199472
Wikipedia Title
Gallocatechin_gallate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G6782 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9929934  H Acceptors 10 
H Donor LogD (pH = 5.5) 3.0747623 
LogD (pH = 7.4) 2.9740098  Log P 3.0761456 
Molar Refractivity 111.7453 cm3 Polarizability 42.63128 Å3
Polar Surface Area 197.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
DH9000000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Biological Source
from green tea expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G6782 external link
Biochem/physiol Actions
Antioxidant

REFERENCES

REFERENCES

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PATENTS

PATENTS

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