| Number |
qtl-m0095 |
| Declustering Potential(DP) |
50 |
| Collision Energy(CE) |
20 |
| Observed mass(Da) |
223.1327 |
| Exact mass(Da) |
223.1329 |
| Accurate mass error(ppm) |
0.77 |
| Molecular formula |
C13H18O3 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
223.2 |
| Product ions(Q3) |
137.1 |
| Main fragments |
137.1, 121.1, 109.1, 91.1 |
| Compound |
(+)-Dehydrovomifoliol |
| Identification |
putative |
| class |
Others |
| Organism |
|
| Reference |
Zhang J et. al (2001) |
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:18429 |
| 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 |
dehydrovomifoliol;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
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| CiteXplore Citation Links |
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| Definition |
A fenchane monoterpenoid that is substituted by methyl groups at positions 3, 5, and 5, and by both a hydroxy group and a 3-oxobut-1-en-1-yl group at position 4.;; |
| DrugBank Database Links |
|
| Formulae |
C13H18O3;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one;; |
| InChI |
InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+;; |
| InChIKey |
JJRYPZMXNLLZFH-AATRIKPKSA-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 |
17 Jan 2012;; |
| Mass |
222.28022;; |
| MolBase Database Links |
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| PDBeChem Database Links |
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| Patent Database Links |
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| PubChem Database Links |
8143760;; |
| PubMed Central Citation Links |
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| PubMed Citation Links |
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| 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 |
CC(=O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C;; |
| Secondary ChEBI ID |
CHEBI:18465;;CHEBI:70;;CHEBI:11088;; |
| Star |
3;; |
| Synonyms |
(6RS)-6-hydroxy-9-apo-epsilon-carotene-3,9-dione;; |
| UM-BBD compID Database Links |
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| UniProt Database Links |
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| ChEBI Image |
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