| Number |
qtl-m2082 |
| Declustering Potential(DP) |
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| Collision Energy(CE) |
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| Observed mass(Da) |
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| Exact mass(Da) |
|
| Accurate mass error(ppm) |
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| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
554.2 |
| Product ions(Q3) |
251.1 |
| Main fragments |
|
| Compound |
Bidenlignaside A |
| Identification |
putative |
| class |
|
| Organism |
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| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:65494 |
| 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 |
|
| ChEBI Name |
bidenlignaside A;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
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| CiteXplore Citation Links |
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| Definition |
A neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction.;; |
| DrugBank Database Links |
|
| Formulae |
C26H32O12;; |
| Gmelin Registry Numbers |
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| INN |
|
| IUPAC Names |
2-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-oxopropyl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenyl beta-D-glucopyranoside;; |
| InChI |
InChI=1S/C26H32O12/c1-35-19-10-14(5-6-16(19)29)17(30)11-18(31)15-8-13(4-3-7-27)9-20(36-2)25(15)38-26-24(34)23(33)22(32)21(12-28)37-26/h3-6,8-10,18,21-24,26-29,31-34H,7,11-12H2,1-2H3/b4-3+/t18?,21-,22-,23+,24-,26+/m1/s1;; |
| InChIKey |
SWUYIHFWXBMJBL-FZIOHWLZSA-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 |
07 Nov 2013;; |
| Mass |
536.52510;; |
| MolBase Database Links |
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| PDBeChem Database Links |
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| Patent Database Links |
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| PubChem Database Links |
160645060;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
16880667;; |
| 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 |
COc1cc(ccc1O)C(=O)CC(O)c1cc(\C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[5E-(3-hydroxypropenyl)-3-methoxy-2-O-(beta-D-glucosyl)phenyl] propan-1-one;; |
| UM-BBD compID Database Links |
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| UniProt Database Links |
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| ChEBI Image |
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