| Number |
qtl-m0524 |
| Declustering Potential(DP) |
30 |
| Collision Energy(CE) |
50 |
| Observed mass(Da) |
471.2021 |
| Exact mass(Da) |
471.2013 |
| Accurate mass error(ppm) |
1.61 |
| Molecular formula |
C26H30O8 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
471.3 |
| Product ions(Q3) |
161.2 |
| Main fragments |
161.2, 425.3, 213.1, 105.1 |
| Compound |
Limonin |
| Identification |
putative |
| class |
Terpene |
| Organism |
|
| Reference |
Wu et. al (2003) |
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:16226 |
| Agricola Citation Links |
IND44319571;; |
| ArrayExpress Database Links |
|
| BRAND Names |
Evodia fruit;; |
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
1180-71-8;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
limonin;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
|
| DrugBank Database Links |
|
| Formulae |
C26H30O8;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione;; |
| InChI |
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1;; |
| InChIKey |
KBDSLGBFQAGHBE-MSGMIQHVSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
EC 3.1.1.36;;EC 2.4.1.210;; |
| KEGG COMPOUND Database Links |
C16717 |
| KEGG DRUG Database Links |
D00173 |
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
08 Jul 2015;; |
| Mass |
470.51160;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
WO2007136428;;US2007190187;; |
| PubChem Database Links |
8145638;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
22999474;;22907263;;21338095;;19782062;; |
| RESID Database Links |
|
| Reactome Database Links |
R-HSA-749456;;R-HSA-749454;;R-HSA-380073;;R-HSA-3296233;; |
| Rhea Database Links |
RHEA:11256;;RHEA:10896;; |
| SABIO-RK Database Links |
|
| SMILES |
[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]45[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2)c1ccoc1;; |
| Secondary ChEBI ID |
CHEBI:25042;;CHEBI:14511;;CHEBI:14509;;CHEBI:6467;; |
| Star |
3;; |
| Synonyms |
limonoic acid 3,19:16,17-dilactone;;limonin;;Obaculactone;;Limonoic acid, di-delta-lactone;;Dictamnolactone;;Citrolimonin;;7,16-Dioxo-7,16-dideoxylimondiol;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9MB73;;P86808;; |
| ChEBI Image |
 |
| |
|
