RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0157188
RefMet namePremithramycin A2'
Systematic name(1S,4aR,12aS)-3-acetyl-4a-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
SynonymsPubChem Synonyms
Exact mass674.221075 (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
FormulaC33H38O15View other entries in RefMet with this formula
Molecular descriptors
Molfile69876 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39
)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-40,42H,7,9-10H2,1-4H3/t12-,13-,17+,19-,20-,21+,22+,26
+,27-,30+,33-/m1/s1
InChIKeyMSZWVMYMDWJNJY-JYVXNHNOSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(=O)C1=C([C@@]2([C@@H](Cc3cc4cc(cc(c4c(c3C2=O)O)O)O)[C@@H](C1=O)OC)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O)O[C@H]1C[C@H]([C@H]([C@@H](C)O1)O)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassBenzenoids
Main ClassNaphthalenes
Sub ClassNaphthols
Distribution of Premithramycin A2' in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Premithramycin A2'
External Links
Pubchem CID443797
ChEBI ID32047
KEGG IDC12385
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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