| Number |
qtl-m1625 |
| Declustering Potential(DP) |
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| Collision Energy(CE) |
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| Observed mass(Da) |
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| Exact mass(Da) |
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| Accurate mass error(ppm) |
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| Molecular formula |
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| Ionization model |
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| Ret. Time(min) |
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| Precursor ions(Q1) |
348.4 |
| Product ions(Q3) |
109.1 |
| Main fragments |
|
| Compound |
Tianshic acid |
| Identification |
putative |
| class |
Fatty acid |
| Organism |
|
| Reference |
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| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:66230 |
| Agricola Citation Links |
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| ArrayExpress Database Links |
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| BRAND Names |
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| Beilstein Registry Numbers |
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| BioModels Database Links |
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| CAS Registry Numbers |
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| COMe Database Links |
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| ChEBI ID |
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| ChEBI Name |
tianshic acid;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
470504;;344523;; |
| CiteXplore Citation Links |
|
| Definition |
An olefinic fatty acid that is (9E)-octadec-9-enoic acid substituted by hydroxy groups at positions 8, 11 and 12. It has been isolated from Allium fistulosum and Ophiopogon japonicus.;; |
| DrugBank Database Links |
|
| Formulae |
C18H34O5;; |
| Gmelin Registry Numbers |
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| INN |
|
| IUPAC Names |
(9E)-8,11,12-trihydroxyoctadec-9-enoic acid;; |
| InChI |
InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+;; |
| InChIKey |
YFCZLXRIKFCQFU-BUHFOSPRSA-N;; |
| IntAct Database Links |
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| IntEnz Database Links |
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| KEGG COMPOUND Database Links |
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| KEGG DRUG Database Links |
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| KEGG GLYCAN Database Links |
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| LIPID MAPS class Database Links |
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| LIPID MAPS instance Database Links |
|
| Last Modified |
09 Jun 2016;; |
| Mass |
330.45960;; |
| MolBase Database Links |
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| PDBeChem Database Links |
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| Patent Database Links |
|
| PubChem Database Links |
160710108;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
23186307;;18619265;;16651764;;12381110;; |
| RESID Database Links |
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| Reactome Database Links |
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| Rhea Database Links |
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| SABIO-RK Database Links |
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| SMILES |
CCCCCCC(O)C(O)\C=C\C(O)CCCCCCC(O)=O;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
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| UM-BBD compID Database Links |
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| UniProt Database Links |
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| ChEBI Image |
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