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476-66-4 molecular structure
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6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione dihydrate

ChemBase ID: 103233
Molecular Formular: C14H10O10
Molecular Mass: 338.2232
Monoisotopic Mass: 338.02739652
SMILES and InChIs

SMILES:
O.O.Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
Canonical SMILES:
Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O.O.O
InChI:
InChI=1S/C14H6O8.2H2O/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19;;/h1-2,15-18H;2*1H2
InChIKey:
ZEPCRIPMALGRJR-UHFFFAOYSA-N

Cite this record

CBID:103233 http://www.chembase.cn/molecule-103233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione dihydrate
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione dihydrate
IUPAC Traditional name
ellagic acid dihydrate
Synonyms
2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione dihydrate
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione dihydrate
Benzoaric acid
lagistase
4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactone
ELLAGIC ACID
CAS Number
476-66-4
EC Number
207-508-3
MDL Number
MFCD00149494
PubChem SID
162090587
PubChem CID
16760409

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.538316  H Acceptors
H Donor LogD (pH = 5.5) 1.9992744 
LogD (pH = 7.4) -0.53068095  Log P 2.3159225 
Molar Refractivity 70.6076 cm3 Polarizability 27.52004 Å3
Polar Surface Area 133.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
Hydrophobicity(logP)
0.376 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
DJ2620000 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Salt Data
2 H2O expand Show data source
Certificate of Analysis
Download expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151029 external link
Crystalline
Dihydrate
Reportedly suppresses the delayed cutaneous hypersensitivity reaction to tuberculin and bovine serum albumin in guinea pigs.

REFERENCES

REFERENCES

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  • • J. Immunol., 106: 450 (1971).
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PATENTS

PATENTS

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INTERNET

INTERNET

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