Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 22:34:49 UTC |
---|
Update Date | 2021-09-26 23:17:28 UTC |
---|
HMDB ID | HMDB0259744 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Valbenazine |
---|
Description | Valbenazine belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on Valbenazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Valbenazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Valbenazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | COC1=C(OC)C=C2C3CC(OC(=O)C(N)C(C)C)C(CC(C)C)CN3CCC2=C1 InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3 |
---|
Synonyms | Value | Source |
---|
9,10-Dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11BH-pyrido[2,1-a]isoquinolin-2-yl 2-amino-3-methylbutanoic acid | HMDB |
|
---|
Chemical Formula | C24H38N2O4 |
---|
Average Molecular Weight | 418.578 |
---|
Monoisotopic Molecular Weight | 418.283157712 |
---|
IUPAC Name | 9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl 2-amino-3-methylbutanoate |
---|
Traditional Name | 9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl 2-amino-3-methylbutanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=C(OC)C=C2C3CC(OC(=O)C(N)C(C)C)C(CC(C)C)CN3CCC2=C1 |
---|
InChI Identifier | InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3 |
---|
InChI Key | GEJDGVNQKABXKG-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Alpha amino acid esters |
---|
Alternative Parents | |
---|
Substituents | - Alpha-amino acid ester
- Valine or derivatives
- Tetrahydroisoquinoline
- Anisole
- Phenol ether
- Alkyl aryl ether
- Fatty acid ester
- Aralkylamine
- Piperidine
- Fatty acyl
- Benzenoid
- Tertiary amine
- Tertiary aliphatic amine
- Carboxylic acid ester
- Organoheterocyclic compound
- Azacycle
- Ether
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Hydrocarbon derivative
- Organooxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Primary amine
- Amine
- 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 | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Valbenazine,1TMS,isomer #1 | COC1=CC2=C(C=C1OC)C1CC(OC(=O)C(N[Si](C)(C)C)C(C)C)C(CC(C)C)CN1CC2 | 3091.3 | Semi standard non polar | 33892256 | Valbenazine,1TMS,isomer #1 | COC1=CC2=C(C=C1OC)C1CC(OC(=O)C(N[Si](C)(C)C)C(C)C)C(CC(C)C)CN1CC2 | 3100.0 | Standard non polar | 33892256 | Valbenazine,1TMS,isomer #1 | COC1=CC2=C(C=C1OC)C1CC(OC(=O)C(N[Si](C)(C)C)C(C)C)C(CC(C)C)CN1CC2 | 4032.6 | Standard polar | 33892256 | Valbenazine,2TMS,isomer #1 | COC1=CC2=C(C=C1OC)C1CC(OC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(CC(C)C)CN1CC2 | 3187.4 | Semi standard non polar | 33892256 | Valbenazine,2TMS,isomer #1 | COC1=CC2=C(C=C1OC)C1CC(OC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(CC(C)C)CN1CC2 | 3263.6 | Standard non polar | 33892256 | Valbenazine,2TMS,isomer #1 | COC1=CC2=C(C=C1OC)C1CC(OC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(CC(C)C)CN1CC2 | 3941.4 | Standard polar | 33892256 | Valbenazine,1TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C1CC(OC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(CC(C)C)CN1CC2 | 3272.1 | Semi standard non polar | 33892256 | Valbenazine,1TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C1CC(OC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(CC(C)C)CN1CC2 | 3337.8 | Standard non polar | 33892256 | Valbenazine,1TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C1CC(OC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(CC(C)C)CN1CC2 | 4107.2 | Standard polar | 33892256 | Valbenazine,2TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C1CC(OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC(C)C)CN1CC2 | 3609.3 | Semi standard non polar | 33892256 | Valbenazine,2TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C1CC(OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC(C)C)CN1CC2 | 3684.0 | Standard non polar | 33892256 | Valbenazine,2TBDMS,isomer #1 | COC1=CC2=C(C=C1OC)C1CC(OC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC(C)C)CN1CC2 | 4032.4 | Standard polar | 33892256 |
| Show more...
---|