| Number |
mr1585 |
| Declustering Potential(DP) |
10 |
| Collision Energy(CE) |
50 |
| Observed mass(Da) |
600.3381 |
| Exact mass(Da) |
600.3378 |
| Accurate mass error(ppm) |
0.28 |
| Molecular formula |
C30H46O11 |
| Ionization model |
NH4+ |
| Ret. Time(min) |
11.76 |
| Precursor ions(Q1) |
600.3381 |
| Product ions(Q3) |
255.3 |
| Main fragments |
255.3, 298.1, 265.1, 237.2, 147.2 |
| Compound |
Lupulin A |
| Identification |
putative |
| class |
Terpene |
| Organism |
Ajuga pseudoiva |
| Reference |
Jannet et. al (1999) |
| CV(%) |
174.03 |
| H2 |
0.80 |
| ChEBI_ID |
CHEBI:66597 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
|
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
lupulin A;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
A diterpenoid isolated from Ajuga lupulina and has been shown to exhibit anti-inflammatory and antibacterial activities.;; |
| DrugBank Database Links |
|
| Formulae |
C30H46O11;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
(1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5-[(2S,5R)-5-methoxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate;; |
| InChI |
InChI=1S/C30H46O11/c1-8-15(2)26(34)41-25-20(33)12-21-28(6,22-10-19-11-24(35-7)40-27(19)39-22)16(3)9-23(38-18(5)32)29(21,13-36-17(4)31)30(25)14-37-30/h15-16,19-25,27,33H,8-14H2,1-7H3/t15?,16-,19?,20-,21-,22+,23+,24-,25+,27?,28+,29+,30-/m1/s1;; |
| InChIKey |
UEZOFWAZJUOMCN-HKDNVZQMSA-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 |
25 Mar 2013;; |
| Mass |
582.67960;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
160710642;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
8759163;;21073945;;19946570;;17191906;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
[H][C@]1(CC2C[C@H](OC)OC2O1)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])C[C@@H](O)[C@H](OC(=O)C(C)CC)[C@]21CO1;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
|
| UM-BBD compID Database Links |
|
| UniProt Database Links |
|
| ChEBI Image |
 |
| |
|
