Heptadecanoyl carnitine
PubChem CID: 53477803
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Heptadecanoyl carnitine, Heptadecanoylcarnitine, Carnitine heptadecanoate, 3-(heptadecanoyloxy)-4-(trimethylazaniumyl)butanoate, 3-carboxy-N,N,N-trimethyl-2-[(1-oxoheptadecyl)oxy]-1-Propanaminium inner salt, CAR(17:0), C17 carnitine, Heptadecanoate carnitine, O-heptadecanoylcarnitine, Carnitine heptadecanoic acid, Heptadecanoyl acid carnitine, SCHEMBL19182624, CHEBI:131887, DTXSID001134501, LMFA07070067, 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[(1-oxoheptadecyl)oxy]-, inner salt, 106182-29-0 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Description | Heptadecanoyl carnitine is an acylcarnitine. Numerous disorders have been described that lead to disturbances in energy production and in intermediary metabolism in the organism which are characterized by the production and excretion of unusual acylcarnitines. A mutation in the gene coding for carnitine-acylcarnitine translocase or the OCTN2 transporter aetiologically causes a carnitine deficiency that results in poor intestinal absorption of dietary L-carnitine, its impaired reabsorption by the kidney and, consequently, in increased urinary loss of L-carnitine. Determination of the qualitative pattern of acylcarnitines can be of diagnostic and therapeutic importance. The betaine structure of carnitine requires special analytical procedures for recording. The ionic nature of L-carnitine causes a high water solubility which decreases with increasing chain length of the ester group in the acylcarnitines. Therefore, the distribution of L-carnitine and acylcarnitines in various organs is defined by their function and their physico-chemical properties as well. High performance liquid chromatography (HPLC) permits screening for free and total carnitine, as well as complete quantitative acylcarnitine determination, including the long-chain acylcarnitine profile. (PMID: 17508264, Monatshefte fuer Chemie (2005), 136(8), 1279-1291., Int J Mass Spectrom. 1999, 188:39-52.) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-heptadecanoyloxy-4-(trimethylazaniumyl)butanoate |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 8.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C24H47NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWSFAVOTORHAAL-UHFFFAOYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -1.097 |
| Rotatable Bond Count | 20.0 |
| State | Solid |
| Logd | -0.634 |
| Synonyms | 3-carboxy-N,N,N-trimethyl-2-[(1-oxoheptadecyl)oxy]-1-Propanaminium inner salt, Carnitine heptadecanoate, Carnitine heptadecanoic acid, Heptadecanoate carnitine, Heptadecanoic acid, Heptadecanoyl acid carnitine, heptadecanoyl carnitine, Heptadecanoylcarnitine, 3-Carboxy-N,N,N-trimethyl-2-[(1-oxoheptadecyl)oxy]-1-propanaminium inner salt, C17 Carnitine, Heptadecanoate |
| Compound Name | Heptadecanoyl carnitine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.351 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 413.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -6.720086600000001 |
| Inchi | InChI=1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3 |
| Smiles | CCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Acyl carnitines |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients