| Number |
qtl-m0215 |
| Declustering Potential(DP) |
10 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
302.3053 |
| Exact mass(Da) |
302.3054 |
| Accurate mass error(ppm) |
0.19 |
| Molecular formula |
C18H39NO2 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
302.2 |
| Product ions(Q3) |
284.3 |
| Main fragments |
284.3, 258.5, 240.4, 102.2, 88.2, 70.0 |
| Compound |
2-Amino-1,3-octadecanediol |
| Identification |
putative |
| class |
Others |
| Organism |
|
| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:46968 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
1772584;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
|
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
2-aminooctadecane-1,3-diol;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
An aminodiol that is octadecane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2.;; |
| DrugBank Database Links |
|
| Formulae |
C18H39NO2;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
2-aminooctadecane-1,3-diol;; |
| InChI |
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3;; |
| InChIKey |
OTKJDMGTUTTYMP-UHFFFAOYSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
15 Apr 2016;; |
| Mass |
301.50780;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
26744376;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
|
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
CCCCCCCCCCCCCCCC(O)C(N)CO;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
2-amino-1,3-octadecanediol;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
|
| ChEBI Image |
 |
| |
|
