RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0136774
RefMet name12-Dehydrotetracycline
Systematic name(4S,4aS,6S,12aS)-4-dimethylamino-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide
SynonymsPubChem Synonyms
Exact mass442.137618 (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
FormulaC22H22N2O8View other entries in RefMet with this formula
Molecular descriptors
Molfile50269 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,
25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1
InChIKeyDUAVZCXHIINBQU-ILGMQVKHSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC[C@]1(c2cccc(c2C(=O)C2=C1C[C@H]1[C@@H](C(=C(C(=O)[C@]1(C2=O)O)C(=O)N)O)N(C)C)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPolyketides
Main ClassTetracyclines
Sub ClassTetracyclines
Distribution of 12-Dehydrotetracycline in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting 12-Dehydrotetracycline
External Links
Pubchem CID54675762
ChEBI ID15808
KEGG IDC03206
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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