| Number |
qtl-m0257 |
| Declustering Potential(DP) |
30 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
317.2107 |
| Exact mass(Da) |
317.2111 |
| Accurate mass error(ppm) |
1.33 |
| Molecular formula |
C20H28O3 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
317.2 |
| Product ions(Q3) |
147.1 |
| Main fragments |
147.1, 299.2, 281.3, 173.2, 105.1, 91.1 |
| Compound |
Cafestol |
| Identification |
putative |
| class |
Terpene |
| Organism |
|
| Reference |
Harborne et. al (1999) |
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:3291 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
469-83-0;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
Cafestol;; |
| Charge |
|
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
|
| DrugBank Database Links |
|
| Formulae |
C20H28O3;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
|
| InChI |
InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1;; |
| InChIKey |
DNJVYWXIDISQRD-HWUKTEKMSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
C09066 |
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
28 Jul 2014;; |
| Mass |
|
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
223439185;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
|
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3;; |
| Secondary ChEBI ID |
|
| Star |
2;; |
| Synonyms |
Cafestol;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
|
| ChEBI Image |
 |
| |
|
