Home > Compound List > Compound details
1401-55-4 molecular structure
click picture or here to close

2,3-dihydroxy-5-({[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoate

ChemBase ID: 130796
Molecular Formular: C76H52O46
Molecular Mass: 1701.19848
Monoisotopic Mass: 1700.17297418
SMILES and InChIs

SMILES:
c1c(cc(c(c1O)O)O)C(=O)Oc1cc(cc(c1O)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O
Canonical SMILES:
O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O
InChI:
InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
InChIKey:
LRBQNJMCXXYXIU-PPKXGCFTSA-N

Cite this record

CBID:130796 http://www.chembase.cn/molecule-130796.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydroxy-5-({[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoate
IUPAC Traditional name
2,3-dihydroxy-5-({[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoate
Synonyms
Tannic acid, ACS
Gallotannin
Tannin
Tannic acid
Tanninum
单宁酸, ACS
单宁
没食子鞣酸
单宁酸
鞣酸
CAS Number
1401-55-4
EC Number
215-753-2
MDL Number
MFCD00066397
Beilstein Number
8186396
Merck Index
149052
PubChem SID
24890284
24865158
162225074
24849966
24899872
24901441
PubChem CID
16129778
FEMA ID
3042
Council of Europe Number
74c

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6059637  H Acceptors 36 
H Donor 25  LogD (pH = 5.5) 13.508634 
LogD (pH = 7.4) 13.266062  Log P 13.512004 
Molar Refractivity 393.5704 cm3 Polarizability 149.96288 Å3
Polar Surface Area 777.98 Å2 Rotatable Bonds 31 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Soluble in water, warm glycerol, alcohol, acetone expand Show data source
Apperance
powder expand Show data source
Powder expand Show data source
Melting Point
218 °C(lit.) expand Show data source
ca 218°C dec. expand Show data source
Flash Point
199 °C expand Show data source
199°C(390°F) expand Show data source
390.2 °F expand Show data source
Auto Ignition Point
980 °F expand Show data source
Organoleptic
medicinal; woody expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
RTECS
WW5075000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
52/53 expand Show data source
52-52/53 expand Show data source
Safety Statements
61 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H303 expand Show data source
H412 expand Show data source
GHS Precautionary statements
P273 expand Show data source
P312 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
ACS reagent expand Show data source
for immobilization (of enzymes) expand Show data source
Ph Eur expand Show data source
puriss. expand Show data source
SAJ first grade expand Show data source
Suitability
meets USP testing specifications expand Show data source
Ignition Residue
≤0.1% (as SO4) expand Show data source
≤0.5% expand Show data source
Impurities
≤0.003% heavy metals (as Pb) expand Show data source
dextrines, gum matters, in accordance expand Show data source
resinous matters, in accordance expand Show data source
Cation Traces
As: ≤3 mg/kg expand Show data source
heavy metals: ≤0.003% expand Show data source
Zn: ≤0.005% expand Show data source
Loss on Drying
≤10% loss on drying expand Show data source
≤12.0% loss on drying, 105°C expand Show data source
≤9% loss on drying, 105 °C, 2 h expand Show data source
Quality
meets analytical specification of USP expand Show data source
Pharmacopeia
testing & handling conforms to Pharmacopeia expand Show data source
Empirical Formula (Hill Notation)
C76H52O46 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W304204 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in fiber drum
Sigma Aldrich - 48811 external link
Other Notes
Used for enzyme immobilization and protein adsorption1; Structure and metabolism of "gallotanins"2
Sigma Aldrich - 403040 external link
Packaging
50, 100, 500 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle