1,3,6-Trigalloyl glucose

1,3,6-Trigalloyl glucose
Names
	IUPAC name β-D-Glucopyranose 1,3,6-tris(3,4,5-trihydroxybenzoate)
	Systematic IUPAC name (2R,3R,4S,5R,6S)-3,5-Dihydroxyoxane-2,4,6-triyl tris(3,4,5-trihydroxybenzoate)
	Other names 1,3,6-Trigalloyl-β-D-glucose; 1,3,6-Tris-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose
Identifiers
CAS Number	18483-17-5 ;
3D model (JSmol)	Interactive image ;
ChEBI	CHEBI:24182 ;
ChEMBL	ChEMBL389895 ;
ChemSpider	398744 ;
ECHA InfoCard	100.155.493
EC Number	627-120-1;
KEGG	C17458 ;
PubChem CID	452707 ;
UNII	O8718334XJ ;
CompTox Dashboard (EPA)	DTXSID3041667 ;
	InChI InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1 Key: RNKMOGIPOMVCHO-SJMVAQJGSA-N; InChI=1/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1 Key: RNKMOGIPOMVCHO-SJMVAQJGBQ;
	SMILES c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)c3cc(c(c(c3)O)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O;
Properties
Chemical formula	C27H24O18
Molar mass	636.46 g/mol
Hazards
	GHS labelling:
Pictograms
Signal word	Warning
Hazard statements	H315, H319, H335
Precautionary statements	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references

Last updated April 26, 2023

1,3,6-Trigalloyl glucose is a gallotannin. It can be found in Paeonia lactiflora and Terminalia chebula .^[1]

References

↑ Encyclopedia of Traditional Chinese Medicines: Molecular Structures. Jiaju Zhou, Guirong Xie, Xinjian Yan , p. 126, at Google Books

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[1] Encyclopedia of Traditional Chinese Medicines: Molecular Structures. Jiaju Zhou, Guirong Xie, Xinjian Yan , p. 126, at Google Books

[1]

Names

IUPAC name β-D-Glucopyranose 1,3,6-tris(3,4,5-trihydroxybenzoate)
Systematic IUPAC name (2R,3R,4S,5R,6S)-3,5-Dihydroxyoxane-2,4,6-triyl tris(3,4,5-trihydroxybenzoate)
Other names 1,3,6-Trigalloyl-β-D-glucose 1,3,6-Tris-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose
Identifiers
CAS Number	18483-17-5 ^Y
3D model (JSmol)	Interactive image
ChEBI	CHEBI:24182
ChEMBL	ChEMBL389895
ChemSpider	398744
ECHA InfoCard	100.155.493
EC Number	627-120-1
KEGG	C17458
PubChem CID	452707
UNII	O8718334XJ ^Y
CompTox Dashboard (EPA)	DTXSID3041667
InChI InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1 Key: RNKMOGIPOMVCHO-SJMVAQJGSA-N InChI=1/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1 Key: RNKMOGIPOMVCHO-SJMVAQJGBQ
SMILES c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)c3cc(c(c(c3)O)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O
Properties
Chemical formula	C₂₇H₂₄O₁₈
Molar mass	636.46 g/mol
Hazards
GHS labelling:
Pictograms
Signal word	Warning
Hazard statements	H315, H319, H335
Precautionary statements	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references