| Number |
qtl-m0300 |
| Declustering Potential(DP) |
30 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
340.2599 |
| Exact mass(Da) |
340.2595 |
| Accurate mass error(ppm) |
1.27 |
| Molecular formula |
C18H33N3O3 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
340.1 |
| Product ions(Q3) |
322.2 |
| Main fragments |
322.2, 209.3, 227.3, 96.0, 114.0, 191.4 |
| Compound |
Chinese bittersweet alkaloid II |
| Identification |
putative |
| class |
Others |
| Organism |
|
| Reference |
Win et. al (1999) |
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:65617 |
| 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 |
2alpha-(2'-pyrrolyl)-4alpha-methoxycarbonyl-5beta-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
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| CiteXplore Citation Links |
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| Definition |
An oxazinane alkaloid that is methyl (4S)-1,3-oxazinane-4-carboxylate substituted by a (1H-pyrrol-2-yl group at position 2 and a 2-methylheptyl group at position 5. Isolated from Celastrus angulatus, it exh |
| DrugBank Database Links |
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| Formulae |
C18H30N2O3;; |
| Gmelin Registry Numbers |
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| INN |
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| IUPAC Names |
methyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylatemethyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate;; |
| InChI |
InChI=1S/C18H30N2O3/c1-4-5-6-8-13(2)11-14-12-23-17(15-9-7-10-19-15)20-16(14)18(21)22-3/h7,9-10,13-14,16-17,19-20H,4-6,8,11-12H2,1-3H3/t13?,14-,16-,17+/m0/s1;; |
| InChIKey |
UNQFHHAPQIDJED-AZZBFNOKSA-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 |
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| Last Modified |
03 Mar 2015;; |
| Mass |
322.44240;; |
| MolBase Database Links |
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| PDBeChem Database Links |
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| Patent Database Links |
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| PubChem Database Links |
160710101;; |
| PubMed Central Citation Links |
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| PubMed Citation Links |
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| 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 |
CCCCCC(C)C[C@H]1CO[C@@H](N[C@@H]1C(=O)OC)c1ccc[nH]1;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
chinese bittersweet alkaloid II;;4alpha-methoxycarbonyl-5beta-(2''-methylheptyl)-2alpha-(2'-pyrrolyl)-3,4,5,6-tetrahydro-1,3,2H-oxazine;; |
| UM-BBD compID Database Links |
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| UniProt Database Links |
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| ChEBI Image |
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