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 |
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ArrayExpress Database Links |
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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 |
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UniProt Database Links |
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ChEBI Image |
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