RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0157069 | |
---|---|---|
RefMet name | Deinoxanthin | |
Systematic name | (5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one | |
Synonyms | PubChem Synonyms | |
Exact mass | 582.407295 (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 | C40H54O3 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 157247 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42 )40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t38-/m1/ s1 | |
InChIKey | GJFBHWJTMDTLNX-WYRSRSBYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CC(C1(C)C)O)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Prenol Lipids | |
Main Class | Isoprenoids | |
Sub Class | C40 isoprenoids | |
Distribution of Deinoxanthin in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Platform | Platform (MS/NMR) used for detection | |
Chromatography | Chromatography methods used for detection | |
Studies | NMDR Studies reporting Deinoxanthin | |
External Links | ||
Pubchem CID | 16061289 | |
LIPID MAPS | LMPR01070575 | |
ChEBI ID | 80464 | |
KEGG ID | C16347 | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |