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13186-19-1 | D-Glucose, 6-(3,4,5-trihydroxybenzoate)
CAS No: 13186-19-1 Catalog No: AG000ZUF MDL No:
Product Description
Catalog Number:
AG000ZUF
Chemical Name:
D-Glucose, 6-(3,4,5-trihydroxybenzoate)
CAS Number:
13186-19-1
Molecular Formula:
C13H16O10
Molecular Weight:
332.2601
IUPAC Name:
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoate
InChI:
InChI=1S/C13H16O10/c14-3-8(17)11(20)12(21)9(18)4-23-13(22)5-1-6(15)10(19)7(16)2-5/h1-3,8-9,11-12,15-21H,4H2/t8-,9+,11+,12+/m0/s1
InChI Key:
SMZJCCHIPATQCN-LUTQBAROSA-N
SMILES:
O=C[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c1cc(O)c(c(c1)O)O)O)O)O)O
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
332.074g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
332.261g/mol
Monoisotopic Mass:
332.074g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
185A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.3
Literature
| Title | Journal |
|---|---|
| Characterisation of galloylated cyanogenic glucosides and hydrolysable tannins from leaves of Phyllagathis rotundifolia by LC-ESI-MS/MS. | Phytochemical analysis : PCA 20110101 |
| Phloroglucinol glycosides from the fresh fruits of Eucalyptus maideni. | Journal of natural products 20100226 |
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