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| Number |
mr1042 |
| Declustering Potential(DP) |
50 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
317.2097 |
| Exact mass(Da) |
317.2084 |
| Accurate mass error(ppm) |
4.49 |
| Molecular formula |
C20H28O3 |
| Ionization model |
|
| Ret. Time(min) |
16.47 |
| Precursor ions(Q1) |
317.2097 |
| Product ions(Q3) |
173.1 |
| Main fragments |
173.1, 299.2, 281.2, 147.1 |
| Compound |
Phytocassane D |
| Identification |
putative |
| class |
Terpene |
| Organism |
Oryza sativa |
| Reference |
Shimizu et. al (2008) |
| CV(%) |
661.55 |
| H2 |
0.52 |
| ChEBI_ID |
CHEBI:72669 |
| 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 D;; |
| 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-2,11-dione carrying additional hydroxy, vinyl and methyl substituents at positions 1, 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 |
(2R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-1,4a,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5(2H,4H)-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/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m0/s1;; |
| InChIKey |
DGUIKAVSMBLZCL-HHDROYBHSA-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 |
162012236;; |
| 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@@H](O)C(=O)C[C@]3(C)[C@@]1([H])C(=O)C=C(C=C)[C@@H]2C;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
phytocassane D;;(2R,4aS,4bS,8R,8aS,10aR)-2-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,4a,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5(2H,4H)-dione;; |
| UM-BBD compID Database Links |
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| UniProt Database Links |
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| ChEBI Image |
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