HZI

Mangiferin

Created:2022-02-10
Last modified:  2023-08-16

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count5
Bond Count51
Aromatic Bond Count12
2D diagram of HZI
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Chemical Component Summary

NameMangiferin
Synonyms2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3,6,7-tetrakis(oxidanyl)xanthen-9-one
Systematic Name (OpenEye OEToolkits)2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3,6,7-tetrakis(oxidanyl)xanthen-9-one
FormulaC19 H18 O11
Molecular Weight422.34
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O
SMILESOpenEye OEToolkits2.0.7c1c2c(cc(c1O)O)Oc3cc(c(c(c3C2=O)O)C4C(C(C(C(O4)CO)O)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O
Canonical SMILESOpenEye OEToolkits2.0.7 c1c2c(cc(c1O)O)Oc3cc(c(c(c3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChIInChI1.06 InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1
InChIKeyInChI1.06 AEDDIBAIWPIIBD-ZJKJAXBQSA-N

Related Resource References

Resource NameReference
PubChem 5281647
ChEMBL CHEMBL464825
ChEBI CHEBI:6682
CCDC/CSD GIVXUF01