Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-22 19:52:27 UTC |
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Update Date | 2021-09-14 15:45:53 UTC |
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HMDB ID | HMDB0061172 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | O-Desmethylvenlafaxine glucuronide |
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Description | O-Desmethylvenlafaxine glucuronide is a metabolite of venlafaxine (brand name: Effexor or Efexor). Venlafaxine is a bicyclic antidepressant and is usually categorized as a serotonin-norepinephrine reuptake inhibitor (SNRI), but it has been referred to as a serotonin-norepinephrine-dopamine reuptake inhibitor. It works by blocking the transporter reuptake proteins for key neurotransmitters affecting mood, thereby leaving more active neurotransmitters in the synapse. |
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Structure | CN(C)CC(C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1 InChI=1S/C22H33NO8/c1-23(2)12-15(22(29)10-4-3-5-11-22)13-6-8-14(9-7-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h6-9,15-19,21,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)/t15?,16-,17-,18+,19-,21+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H33NO8 |
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Average Molecular Weight | 439.505 |
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Monoisotopic Molecular Weight | 439.220617027 |
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IUPAC Name | (2S,3S,4S,5R,6S)-6-{4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-6-{4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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CAS Registry Number | 1021933-98-1 |
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SMILES | CN(C)CC(C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1(O)CCCCC1 |
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InChI Identifier | InChI=1S/C22H33NO8/c1-23(2)12-15(22(29)10-4-3-5-11-22)13-6-8-14(9-7-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h6-9,15-19,21,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)/t15?,16-,17-,18+,19-,21+/m0/s1 |
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InChI Key | GRDOISGIGBUYGA-NMXLZWJASA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- Alkyl glycoside
- O-glycosyl compound
- Phenoxy compound
- Phenol ether
- Aralkylamine
- Cyclohexanol
- Beta-hydroxy acid
- Fatty acyl
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Hydroxy acid
- Monocyclic benzene moiety
- Tertiary alcohol
- Cyclic alcohol
- 1,3-aminoalcohol
- Amino acid
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Amino acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Carbonyl group
- Amine
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 207.639 | 30932474 | DeepCCS | [M-H]- | 205.744 | 30932474 | DeepCCS | [M-2H]- | 238.986 | 30932474 | DeepCCS | [M+Na]+ | 213.285 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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O-Desmethylvenlafaxine glucuronide,1TMS,isomer #1 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1 | 3362.3 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,1TMS,isomer #2 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1 | 3342.9 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,1TMS,isomer #3 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1 | 3354.6 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,1TMS,isomer #4 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1 | 3343.1 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,1TMS,isomer #5 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3335.0 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TMS,isomer #1 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1 | 3320.7 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TMS,isomer #10 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3294.3 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TMS,isomer #2 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1 | 3320.7 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TMS,isomer #3 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1 | 3322.9 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TMS,isomer #4 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3306.8 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TMS,isomer #5 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1 | 3314.5 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TMS,isomer #6 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1 | 3316.9 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TMS,isomer #7 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3282.6 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TMS,isomer #8 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1 | 3313.2 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TMS,isomer #9 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3300.1 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TMS,isomer #1 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1 | 3308.5 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TMS,isomer #10 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3280.9 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TMS,isomer #2 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1 | 3318.5 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TMS,isomer #3 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3282.5 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TMS,isomer #4 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1 | 3318.8 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TMS,isomer #5 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3284.2 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TMS,isomer #6 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3289.4 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TMS,isomer #7 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1 | 3307.7 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TMS,isomer #8 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3276.0 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TMS,isomer #9 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3275.0 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,4TMS,isomer #1 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O)CCCCC1 | 3320.2 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,4TMS,isomer #2 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3282.6 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,4TMS,isomer #3 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3301.3 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,4TMS,isomer #4 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3289.0 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,4TMS,isomer #5 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3282.4 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,5TMS,isomer #1 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1 | 3301.0 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,1TBDMS,isomer #1 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1 | 3595.9 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,1TBDMS,isomer #2 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1 | 3589.9 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,1TBDMS,isomer #3 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1 | 3603.8 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,1TBDMS,isomer #4 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1 | 3615.3 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,1TBDMS,isomer #5 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 3575.8 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #1 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O)CCCCC1 | 3806.5 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #10 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 3770.9 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #2 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1 | 3788.6 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #3 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1 | 3790.8 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #4 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 3766.5 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #5 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1 | 3798.5 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #6 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1 | 3785.2 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #7 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 3754.2 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #8 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1 | 3811.1 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,2TBDMS,isomer #9 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 3765.4 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #1 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)C1(O)CCCCC1 | 3963.5 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #10 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 3973.0 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #2 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1 | 3989.0 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #3 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 3971.1 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #4 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1 | 3952.2 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #5 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 3953.8 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #6 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 3959.4 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #7 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1 | 3968.3 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #8 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 3950.5 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,3TBDMS,isomer #9 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 3948.5 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,4TBDMS,isomer #1 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1 | 4134.8 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,4TBDMS,isomer #2 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 4108.6 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,4TBDMS,isomer #3 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 4141.8 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,4TBDMS,isomer #4 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 4124.0 | Semi standard non polar | 33892256 | O-Desmethylvenlafaxine glucuronide,4TBDMS,isomer #5 | CN(C)CC(C1=CC=C(O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1 | 4115.0 | Semi standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethylvenlafaxine glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethylvenlafaxine 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethylvenlafaxine glucuronide 10V, Negative-QTOF | splash10-000i-0000900000-206cdb542f5527ca60b3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethylvenlafaxine glucuronide 20V, Negative-QTOF | splash10-08g0-6496500000-370b81f69351f3ca7c60 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethylvenlafaxine glucuronide 40V, Negative-QTOF | splash10-03xr-3190000000-0e1cb2ad0ab20366ffd2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethylvenlafaxine glucuronide 10V, Positive-QTOF | splash10-006x-2010900000-0f67408d75167f851239 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethylvenlafaxine glucuronide 20V, Positive-QTOF | splash10-0a4i-9003100000-0ac457ff4f2c4fb6f90c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Desmethylvenlafaxine glucuronide 40V, Positive-QTOF | splash10-0a4i-9201000000-75ba561c8cb829771662 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 62855116 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 71315801 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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