Thalassiolin B

Properties Simple | Detailed

Property	Value
Formula	C₂₂H₂₃O₁₄S+
IUPAC Name	4-[7-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-oxo-chromen-2-yl]-2-methoxy-benzene-3,5,6-triid-1-olate
Molecular Mass	543.475 g·mol⁻¹
Heat of Formation	-2199.1 ± 16.7 kJ·mol⁻¹
Dipole Moment	4.69 ± 1.08 D
Volume	553.35 Å ³
Surface Area	470.29 Å ²
HOMO Energy	-9.12 ± 0.55 eV
LUMO Energy	-1.13 ± eV
Point Group Symmetry	C₁
Synonyms	4h-1-benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2-o-sulfo-.beta.-d-glucopyranosyl)oxy]- [(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-keto-chromen-7-yl]oxy-6-methylol-tetrahydropyran-3-yl] hydrogen sulfate [(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate [(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfate [(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate [(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-chromenyl]oxy]-6-(hydroxymethyl)-3-tetrahydropyranyl] hydrogen sulfate
InChIKey	UKJYXZRYJZSCBM-MIUGBVLSSA-N
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Links	PubChem ChemSpider
DOI	10.17614/Q4DV1D39V 10/f3bxbh
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