RefMet Compound Details

MW structure74631 (View MW Metabolite Database details)
RefMet nameIsorhamnetin-3-O-rutinoside
Systematic name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILESCC1[C@@H]([C@H](C([C@H](OCC2[C@H]([C@H](C([C@@H](O2)Oc2c(=O)c3c(cc(cc3oc2c2ccc(c(c2)OC)O)O)O)O)O)O)O1)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass624.169040 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC28H32O16View other entries in RefMet with this formula
InChIInChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26
)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21+,22+,23?,24?,27+,28-/m0/s1
InChIKeyUIDGLYUNOUKLBM-ZJNQJRHWSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassPolyketides
Main ClassFlavonoids
Sub ClassFlavones and Flavonols
Pubchem CID45933931
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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