| |
| Number |
qtl-m0711 |
| Declustering Potential(DP) |
60 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
567.3 |
| Product ions(Q3) |
405.2 |
| Main fragments |
405.2, 331.2, 315.2, 270.2 |
| Compound |
Monotropein |
| Identification |
putative |
| class |
Others |
| Organism |
|
| Reference |
Bailleul F et. al (1980) |
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:6988 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
5945-50-6;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
monotropein;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
An iridoid monoterpenoid that is 1,4a,7,7a-tetrahydrocyclopenta[c]pyran substituted by a beta-D-glucopyranosyloxy group at position 1, a carboxylic acid group at position 4, and at position 7 by a hydroxy and |
| DrugBank Database Links |
|
| Formulae |
C16H22O11;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
(1S,4aS,7R,7aS)-1-(beta-D-glucopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid;; |
| InChI |
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1;; |
| InChIKey |
HPWWQPXTUDMRBI-NJPMDSMTSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
C09788 |
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
LMPR0102070012;; |
| Last Modified |
28 Jul 2014;; |
| Mass |
390.33930;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
CN101817856;; |
| PubChem Database Links |
164174556;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
23261679;;16204945;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
[H][C@]12C=C[C@](O)(CO)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
Monotropeine;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
|
| ChEBI Image |
 |
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