Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2013-06-15 18:11:19 UTC |
---|
Update Date | 2021-09-14 14:59:37 UTC |
---|
HMDB ID | HMDB0060629 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Hydroxydesmthyl doxepin glucuronide |
---|
Description | Hydroxydesmthyl doxepin glucuronide is a metabolite of doxepin. Doxepin is a psychotropic agent with tricyclic antidepressant and anxiolytic properties, known under many brand-names such as Aponal, the original preparation by Boehringer-Mannheim, now part of the Roche group; Adapine, Doxal, Deptran, Sinquan and Sinequan. As doxepin hydrochloride, it is the active ingredient in cream-based preparations (Zonalon and Xepin) for the treatment of dermatological itch. (Wikipedia) |
---|
Structure | CN(C)CC\C=C1/C2=C(COC3=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C3)C=CC=C2 InChI=1S/C25H29NO8/c1-26(2)11-5-8-17-16-7-4-3-6-14(16)13-32-19-10-9-15(12-18(17)19)33-25-22(29)20(27)21(28)23(34-25)24(30)31/h3-4,6-10,12,20-23,25,27-29H,5,11,13H2,1-2H3,(H,30,31)/b17-8+ |
---|
Synonyms | Not Available |
---|
Chemical Formula | C25H29NO8 |
---|
Average Molecular Weight | 471.4997 |
---|
Monoisotopic Molecular Weight | 471.189316909 |
---|
IUPAC Name | 6-{[(2E)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
---|
Traditional Name | 6-{[(2E)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CN(C)CC\C=C1/C2=C(COC3=C1C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C3)C=CC=C2 |
---|
InChI Identifier | InChI=1S/C25H29NO8/c1-26(2)11-5-8-17-16-7-4-3-6-14(16)13-32-19-10-9-15(12-18(17)19)33-25-22(29)20(27)21(28)23(34-25)24(30)31/h3-4,6-10,12,20-23,25,27-29H,5,11,13H2,1-2H3,(H,30,31)/b17-8+ |
---|
InChI Key | RECOUBTVNVWWDB-CAOOACKPSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzoxepines |
---|
Sub Class | Dibenzoxepines |
---|
Direct Parent | Dibenzoxepines |
---|
Alternative Parents | |
---|
Substituents | - Dibenzoxepine
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Alkyl aryl ether
- Beta-hydroxy acid
- Hydroxy acid
- Benzenoid
- Monosaccharide
- Pyran
- Oxane
- Amino acid or derivatives
- Amino acid
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Organooxygen compound
- Organopnictogen compound
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Amine
- Hydrocarbon derivative
- Organic nitrogen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C12 | 3801.2 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C=C12 | 3801.2 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #2 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C12 | 3828.0 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #2 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C=C12 | 3828.0 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #3 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C12 | 3834.7 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #3 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C=C12 | 3834.7 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #4 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C12 | 3804.5 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TMS,isomer #4 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C=C12 | 3804.5 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C12 | 3742.5 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C12 | 3742.5 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #2 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12 | 3777.5 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #2 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12 | 3777.5 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #3 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12 | 3786.6 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #3 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12 | 3786.6 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #4 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C12 | 3747.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #4 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C12 | 3747.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #5 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12 | 3785.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #5 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12 | 3785.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #6 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C12 | 3764.4 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TMS,isomer #6 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C12 | 3764.4 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12 | 3735.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C12 | 3735.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #2 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12 | 3756.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #2 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C12 | 3756.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #3 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12 | 3770.7 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #3 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12 | 3770.7 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #4 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12 | 3726.9 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TMS,isomer #4 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12 | 3726.9 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,4TMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12 | 3749.8 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,4TMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C12 | 3749.8 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12 | 4054.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12 | 4054.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #2 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12 | 4080.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #2 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12 | 4080.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #3 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4092.8 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #3 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4092.8 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #4 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C12 | 4056.9 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,1TBDMS,isomer #4 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C12 | 4056.9 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12 | 4207.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C12 | 4207.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #2 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12 | 4228.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #2 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12 | 4228.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #3 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4236.5 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #3 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4236.5 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #4 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12 | 4209.8 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #4 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12 | 4209.8 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #5 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4242.8 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #5 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4242.8 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #6 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4228.4 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,2TBDMS,isomer #6 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4228.4 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12 | 4375.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #1 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C12 | 4375.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #2 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4412.5 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #2 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4412.5 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #3 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4399.0 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #3 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4399.0 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #4 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4376.3 | Semi standard non polar | 33892256 | Hydroxydesmthyl doxepin glucuronide,3TBDMS,isomer #4 | CN(C)CC/C=C1\C2=CC=CC=C2COC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C12 | 4376.3 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxydesmthyl doxepin glucuronide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9104200000-45cfe30b22a906bdd0c5 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxydesmthyl doxepin glucuronide GC-MS (3 TMS) - 70eV, Positive | splash10-00di-9152037000-6df8bbf545417cdd2d18 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxydesmthyl doxepin glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxydesmthyl doxepin glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 10V, Positive-QTOF | splash10-0f6t-0090800000-09b12b174469f3725e34 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 20V, Positive-QTOF | splash10-000t-1090000000-f6a1bef96ec53447fe0f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 40V, Positive-QTOF | splash10-06xt-4290000000-d4cb7c0c32d7f6657d31 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 10V, Negative-QTOF | splash10-00dl-1140900000-71b2dc18f01f3c87dc79 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 20V, Negative-QTOF | splash10-0006-2290300000-a4ba36b88b02e88ce14c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 40V, Negative-QTOF | splash10-01ox-3190000000-a23274c9b76642fb358a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 10V, Positive-QTOF | splash10-0fft-0140900000-a3475078ebfab87302df | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 20V, Positive-QTOF | splash10-0f6t-0249800000-c9512153239198a2ceae | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 40V, Positive-QTOF | splash10-0bwa-8966300000-8574519d1b38070a8dc7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 10V, Negative-QTOF | splash10-00di-0020900000-101127d40c2fa701236c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 20V, Negative-QTOF | splash10-00dl-4162900000-bcd1b7cc3603066a4d49 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxydesmthyl doxepin glucuronide 40V, Negative-QTOF | splash10-0006-2090100000-13b1baba289b97f09195 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|