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| Number |
qtl-m0138 |
| Declustering Potential(DP) |
10 |
| Collision Energy(CE) |
20 |
| Observed mass(Da) |
319.2267 |
| Exact mass(Da) |
319.2268 |
| Accurate mass error(ppm) |
0.22 |
| Molecular formula |
C20H30O3 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
319.4 |
| Product ions(Q3) |
149.2 |
| Main fragments |
149.2, 283.1, 301.0, 253.2, 237.0 |
| Compound |
Phytocassane C |
| Identification |
putative |
| class |
Terpene |
| Organism |
|
| Reference |
Shimizu et. al (2008) |
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:72668 |
| Agricola Citation Links |
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| ArrayExpress Database Links |
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| BRAND Names |
|
| Beilstein Registry Numbers |
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| BioModels Database Links |
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| CAS Registry Numbers |
166547-23-5;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
(+)-phytocassane C;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
A diterpenoid that is podocarp-12-ene-11-one carrying two beta-hydroxy substituents at positions 1 and 3 as well as vinyl and methyl substituents at positions 12 and 13 respectively.;; |
| DrugBank Database Links |
|
| Formulae |
C20H30O3;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
(1R,4aS,4bS,5R,7S,8aS,10aS)-5,7-dihydroxy-2-ethenyl-1,4b,8,8-tetramethyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one;; |
| InChI |
InChI=1S/C20H30O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,18+,20+/m0/s1;; |
| InChIKey |
YQESGDRIAQDEQE-KETKXCOSSA-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 |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
01 Mar 2013;; |
| Mass |
318.45040;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
162012131;; |
| 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 |
|
| SMILES |
[H][C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)C[C@@H](O)[C@]3(C)[C@@]1([H])C(=O)C=C(C=C)[C@@H]2C;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
phytocassane C;;(1R,4aS,4bS,5R,7S,8aS,10aS)-5,7-dihydroxy-1,4b,8,8-tetramethyl-2-vinyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one;; |
| UM-BBD compID Database Links |
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| UniProt Database Links |
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| ChEBI Image |
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