L-Octanoylcarnitine
PubChem CID: 11953814
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| Compound Synonyms | L-Octanoylcarnitine, 25243-95-2, Octanoyl-L-carnitine, (-)-Octanoylcarnitine, O-octanoyl-L-carnitine, L-O-Octanoylcarnitine, Octanoylcarnitine, L-, O-octanoyl-R-carnitine, L-Carnitine octanoyl ester, MO15H97RNR, octanoylcarnitine, (3R)-3-octanoyloxy-4-(trimethylazaniumyl)butanoate, UNII-MO15H97RNR, (3S)-3-OCTANOYLOXY-4-TRIMETHYLAZANIUMYLBUTANOATE, CHEBI:18102, 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-((1-oxooctyl)oxy)-, inner salt, (2R)-, (3R)-3-octanoyloxy-4-(trimethylammonio)butanoate, (3-carboxylato-2-octanoyloxy-propyl)-trimethyl-ammonium, Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt, C8-Carnitine, 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[(1-oxooctyl)oxy]-, inner salt, (2R)-, Acylcarnitine C8:0, O-octanoyl-(R)-carnitine, L-Octanoylcarnitine (Standard), SCHEMBL2915508, DTXSID00948094, ABA24395, LMFA07070002, AKOS037646299, O-octanoyl-L-carnitine (charged form), HY-113161R, AS-67961, Octanoyl-L-carnitine, >=97.0% (TLC), HY-113161, CS-0062317, C02838, G14518, (R)-3-(Octanoyloxy)-4-(trimethylammonio)butanoate, (3R)-3-(octanoyloxy)-4-(trimethylazaniumyl)butanoate, Q27102821 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Description | L-Octanoylcarnitine is the physiologically active form of octanoylcarnitine. (PMID 11274033) Octanoylcarnitine is detected in medium-chain acyl-CoA dehydrogenase (MCAD) deficiency . MCAD is characterized by intolerance to prolonged fasting, recurrent episodes of hypoglycemic coma with medium-chain dicarboxylic aciduria, impaired ketogenesis, and low plasma and tissue carnitine levels. (OMIM 201450) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Enzyme Uniprot Id | Q9UKG9 |
| Iupac Name | (3R)-3-octanoyloxy-4-(trimethylazaniumyl)butanoate |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 3.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C15H29NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXTATJFJDMJMIY-CYBMUJFWSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | 0.515 |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Logd | -0.276 |
| Synonyms | (-)-Octanoylcarnitine, L-Carnitine octanoyl ester, L-O-Octanoylcarnitine, L-Octanoyl-L-carnitine, L-Octanoylcarnitine, O-Octanoyl-(R)-carnitine, O-Octanoyl-R-carnitine, Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt, Octanoyl-L-carnitine, Octanoylcarnitine |
| Substituent Name | Acyl-carnitine, Carnitine, Acyl choline, Choline, Dicarboxylic acid or derivatives, Quaternary ammonium salt, Carboxylic acid salt, Carboxylic acid ester, Ether, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organic salt, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Organic zwitterion, Aliphatic acyclic compound |
| Compound Name | L-Octanoylcarnitine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 287.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.21 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 287.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4569799999999997 |
| Inchi | InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 |
| Smiles | CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Vincetoxicum Pycnostelma (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients