Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 23:36:06 UTC |
---|
Update Date | 2021-09-26 22:55:45 UTC |
---|
HMDB ID | HMDB0246585 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 4-Tetradecanamidobenzylphosphonic acid |
---|
Description | 1096770-84-1 belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Based on a literature review very few articles have been published on 1096770-84-1. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-tetradecanamidobenzylphosphonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Tetradecanamidobenzylphosphonic acid 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 | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(O)(O)=O)C=C1 InChI=1S/C21H36NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(23)22-20-16-14-19(15-17-20)18-27(24,25)26/h14-17H,2-13,18H2,1H3,(H,22,23)(H2,24,25,26) |
---|
Synonyms | Value | Source |
---|
(4-(Tetradecanoylamino)benzyl)phosphonic acid | MeSH | 4-Tetradecanamidobenzylphosphonate | Generator |
|
---|
Chemical Formula | C21H36NO4P |
---|
Average Molecular Weight | 397.496 |
---|
Monoisotopic Molecular Weight | 397.238195641 |
---|
IUPAC Name | [(4-tetradecanamidophenyl)methyl]phosphonic acid |
---|
Traditional Name | (4-tetradecanamidophenyl)methylphosphonic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(O)(O)=O)C=C1 |
---|
InChI Identifier | InChI=1S/C21H36NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(23)22-20-16-14-19(15-17-20)18-27(24,25)26/h14-17H,2-13,18H2,1H3,(H,22,23)(H2,24,25,26) |
---|
InChI Key | OUXAHVRWFHOKHY-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Anilides |
---|
Direct Parent | Anilides |
---|
Alternative Parents | |
---|
Substituents | - Anilide
- N-arylamide
- Fatty amide
- Fatty acyl
- Organophosphonic acid derivative
- Organophosphonic acid
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Organophosphorus compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Not Available | 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 |
---|
4-Tetradecanamidobenzylphosphonic acid,1TMS,isomer #1 | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(=O)(O)O[Si](C)(C)C)C=C1 | 3491.7 | Semi standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,1TMS,isomer #1 | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(=O)(O)O[Si](C)(C)C)C=C1 | 3220.2 | Standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,1TMS,isomer #1 | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(=O)(O)O[Si](C)(C)C)C=C1 | 3933.7 | Standard polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,1TMS,isomer #2 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O)O)C=C1)[Si](C)(C)C | 3361.5 | Semi standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,1TMS,isomer #2 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O)O)C=C1)[Si](C)(C)C | 3170.4 | Standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,1TMS,isomer #2 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O)O)C=C1)[Si](C)(C)C | 4024.4 | Standard polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,2TMS,isomer #1 | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1 | 3448.4 | Semi standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,2TMS,isomer #1 | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1 | 3270.0 | Standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,2TMS,isomer #1 | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1 | 3604.0 | Standard polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,2TMS,isomer #2 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O)O[Si](C)(C)C)C=C1)[Si](C)(C)C | 3313.2 | Semi standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,2TMS,isomer #2 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O)O[Si](C)(C)C)C=C1)[Si](C)(C)C | 3125.1 | Standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,2TMS,isomer #2 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O)O[Si](C)(C)C)C=C1)[Si](C)(C)C | 3625.6 | Standard polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,3TMS,isomer #1 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)[Si](C)(C)C | 3289.9 | Semi standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,3TMS,isomer #1 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)[Si](C)(C)C | 3083.8 | Standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,3TMS,isomer #1 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1)[Si](C)(C)C | 3322.9 | Standard polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,1TBDMS,isomer #1 | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1 | 3734.0 | Semi standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,1TBDMS,isomer #1 | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1 | 3431.7 | Standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,1TBDMS,isomer #1 | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1 | 4025.9 | Standard polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,1TBDMS,isomer #2 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O)O)C=C1)[Si](C)(C)C(C)(C)C | 3641.6 | Semi standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,1TBDMS,isomer #2 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O)O)C=C1)[Si](C)(C)C(C)(C)C | 3340.8 | Standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,1TBDMS,isomer #2 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O)O)C=C1)[Si](C)(C)C(C)(C)C | 4033.7 | Standard polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,2TBDMS,isomer #1 | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 3956.8 | Semi standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,2TBDMS,isomer #1 | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 3597.6 | Standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,2TBDMS,isomer #1 | CCCCCCCCCCCCCC(=O)NC1=CC=C(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 3785.8 | Standard polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,2TBDMS,isomer #2 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 3816.7 | Semi standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,2TBDMS,isomer #2 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 3474.8 | Standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,2TBDMS,isomer #2 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 3750.7 | Standard polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,3TBDMS,isomer #1 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 4040.4 | Semi standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,3TBDMS,isomer #1 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 3546.8 | Standard non polar | 33892256 | 4-Tetradecanamidobenzylphosphonic acid,3TBDMS,isomer #1 | CCCCCCCCCCCCCC(=O)N(C1=CC=C(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 3549.5 | Standard polar | 33892256 |
|
---|