| Number |
mr1433 |
| 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) |
16.01 |
| Precursor ions(Q1) |
414.9 |
| Product ions(Q3) |
119.2 |
| Main fragments |
119.2, 91.2, 117.4 |
| Compound |
Diosgenin |
| Identification |
standard |
| class |
Terpene |
| Organism |
|
| Reference |
|
| CV(%) |
121.64 |
| H2 |
0.56 |
| ChEBI_ID |
CHEBI:4629 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
512-04-9;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
diosgenin;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
A sapogenin that is spirostan which is substituted by a hydroxy group at the 3beta position, contains a double bond at the 5-6 position, and has R- configuration at position 25. A natural product found in Dioscorea |
| DrugBank Database Links |
|
| Formulae |
C27H42O3;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
|
| InChI |
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1;; |
| InChIKey |
WQLVFSAGQJTQCK-VKROHFNGSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
EC 3.2.1.189;; |
| KEGG COMPOUND Database Links |
C08898 |
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
LMST01080037;; |
| Last Modified |
20 Nov 2014;; |
| Mass |
414.62060;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
US3019220;; |
| PubChem Database Links |
163626637;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
23423339;;23302635;;23246979;;22904823;;22901014;;22837815;;22754381;;22719792;;22266324;;21990007;;20622501;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
RHEA:36827;; |
| SABIO-RK Database Links |
|
| SMILES |
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2;; |
| Secondary ChEBI ID |
CHEBI:67838;; |
| Star |
3;; |
| Synonyms |
diosgenin;;Diosgenin;;(25R)-spirost-5-en-3beta-ol;;(20R,25R)-spirost-5-en-3beta-ol;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
|
| ChEBI Image |
 |
| |
|
