Detail Information

Number qtl-m1021
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) 414.9
Product ions(Q3) 119.2
Main fragments 119.2, 91.2, 117.4
Compound Diosgenin
Identification standard
class Others
Organism
Reference
CV(%)
H2
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