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| Number |
qtl-m0132 |
| Declustering Potential(DP) |
40 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
317.2108 |
| Exact mass(Da) |
317.2111 |
| Accurate mass error(ppm) |
1.02 |
| Molecular formula |
C20H28O3 |
| Ionization model |
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| Ret. Time(min) |
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| Precursor ions(Q1) |
317.2 |
| Product ions(Q3) |
167.2 |
| Main fragments |
167.2, 275.5, 197.4, 147.2 |
| Compound |
Phytocassane A |
| Identification |
putative |
| class |
Terpene |
| Organism |
|
| Reference |
Shimizu et. al (2008) |
| CV(%) |
|
| H2 |
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| ChEBI_ID |
CHEBI:72664 |
| 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 |
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| ChEBI Name |
(+)-phytocassane A;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
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| CiteXplore Citation Links |
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| Definition |
A diterpenoid that is podocarp-12-ene-3,11-dione carrying additional hydroxy, vinyl and methyl substituents at positions 2, 12 and 13 respectively.;; |
| DrugBank Database Links |
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| Formulae |
C20H28O3;; |
| Gmelin Registry Numbers |
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| INN |
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| IUPAC Names |
(3S,4aS,4bS,8R,8aS,10aR)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione;; |
| InChI |
InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,20-/m0/s1;; |
| InChIKey |
XVEOIKIXOSKAFL-GARNVBSBSA-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 |
01 Mar 2013;; |
| Mass |
316.43450;; |
| MolBase Database Links |
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| PDBeChem Database Links |
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| Patent Database Links |
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| PubChem Database Links |
162012234;; |
| 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 |
[H][C@@]12CC[C@@]3([H])C(C)(C)C(=O)[C@@H](O)C[C@]3(C)[C@@]1([H])C(=O)C=C(C=C)[C@@H]2C;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
phytocassane A;;2beta-hydroxy-12,15-cassadiene-3,11-dione;;(3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione;; |
| UM-BBD compID Database Links |
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| UniProt Database Links |
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| ChEBI Image |
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