RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0135309 | |
---|---|---|
RefMet name | Gentiopicrin | |
Systematic name | (5R,6S)-5-ethenyl-6-(beta-D-glucopyranosyloxy)-5,6-dihydro-1H,3H-Pyrano[3,4-c]pyran-1-one | |
Synonyms | PubChem Synonyms | |
Exact mass | 356.110735 (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 |
Formula | C16H20O9 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 28061 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-, 11-,12+,13-,15+,16+/m1/s1 | |
InChIKey | DUAGQYUORDTXOR-GPQRQXLASA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Prenol Lipids | |
Main Class | Isoprenoids | |
Sub Class | C10 isoprenoids | |
Distribution of Gentiopicrin in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Studies | NMDR Studies reporting Gentiopicrin | |
External Links | ||
Pubchem CID | 88708 | |
LIPID MAPS | LMPR0102070009 | |
ChEBI ID | 5321 | |
KEGG ID | C09782 | |
EPA CompTox | DTXCID60819594 | |
PhytoHub DB | PHUB000041 | |
Spectral data for Gentiopicrin standards | ||
MassBank(EU) | View MS spectra | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |