| |
| Number |
qtl-m0589 |
| Declustering Potential(DP) |
60 |
| Collision Energy(CE) |
40 |
| Observed mass(Da) |
497.3107 |
| Exact mass(Da) |
497.3109 |
| Accurate mass error(ppm) |
0.39 |
| Molecular formula |
C27H44O8 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
497.1 |
| Product ions(Q3) |
335.3 |
| Main fragments |
335.3, 261.1, 173.3, 161.2 |
| Compound |
Polypodine B |
| Identification |
putative |
| class |
Terpene |
| Organism |
|
| Reference |
Harborne et. al (1999) |
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:28485 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
4770654;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
|
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
polypodine B;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
|
| DrugBank Database Links |
|
| Formulae |
C27H44O8;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
(2beta,3beta,5beta,22R)-2,3,5,14,20,22,25-heptahydroxycholest-7-en-6-one;; |
| InChI |
InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1;; |
| InChIKey |
GMFLGNRCCFYOKL-ACCCYTKYSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
28 Jul 2014;; |
| Mass |
496.63350;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
26675629;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
|
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C;; |
| Secondary ChEBI ID |
CHEBI:26198;;CHEBI:8316;; |
| Star |
3;; |
| Synonyms |
2beta,3beta,5beta,14,20,22R,25-heptahydroxycholest-7-en-6-one;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
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| ChEBI Image |
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