Resiniferatoxin
Resiniferatoxin Structure
Systematic / IUPAC Name: [(1R,2R,6R,10S,11R,15R,17R)-13-Benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.0~1,10~ 0~2,6~ 0~11,15~]octadeca-3,8-dien-8-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate
ID: Reference6517
Other Names:
RTX;
4-Hydroxy-3-methoxy-benzeneacetic acid, [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epoxyazuleno[5,4-E]-1,3-benzodioxol-5-yl]methyl ester;
6,7-Deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-(phenylmethyl)daphnetoxin 20-(3-hydroxy-5-methoxybenzeneacetate);
Benzeneacetic acid, 4-hydroxy-3-methoxy-, [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epoxyazuleno[5,4-E]-1,3-benzodioxol-5-yl]methyl ester
Formula: C37H40O9
Class: Endogenous Metabolites
Spectral Data
Resiniferatoxin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Elite |
| No. of Spectral Trees | 1 |
| No. of Spectra | 5747 |
| Tandem Spectra | MS1, MS2, MS3, MS4, MS5, MS6 |
| Ionization Methods | NSI |
| Analyzers | IT; FT |
| Last Modification | 3/29/2017 7:32:08 AM |
Identificators
| InChI | InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36?,37-/m1/s1 |
| InChI Key | DSDNAKHZNJAGHN-IHCAYWNCSA-N |
| Canonical SMILES | CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C |
| CAS | 57444629 |
| Splash | |
| Other Names |
RTX; 4-Hydroxy-3-methoxy-benzeneacetic acid, [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epoxyazuleno[5,4-E]-1,3-benzodioxol-5-yl]methyl ester; 6,7-Deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-(phenylmethyl)daphnetoxin 20-(3-hydroxy-5-methoxybenzeneacetate); Benzeneacetic acid, 4-hydroxy-3-methoxy-, [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epoxyazuleno[5,4-E]-1,3-benzodioxol-5-yl]methyl ester |
In Other Databases
| PubChem | 104826 |
| ChemIDPlus | 057444629 |
| Wikipedia | Resiniferatoxin |
| ChemSpider | 94623 |