NP-MRD: Showing NP-Card for (+/-)-myristoylcarnitine (NP0233380)

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Record Information

Version

2.0

Created at

2022-09-06 14:57:32 UTC

Updated at

2022-09-06 14:57:32 UTC

NP-MRD ID

NP0233380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+/-)-myristoylcarnitine

Description

O-Tetradecanoylcarnitine, also known as myristoylcarnitine, belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Thus, O-tetradecanoylcarnitine is considered to be a fatty ester lipid molecule. O-Tetradecanoylcarnitine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310061800332D          

 26 25  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6026    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    3.4618    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.4276    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END

     RDKit          3D

 67 66  0  0  0  0  0  0  0  0999 V2000
    7.3652    2.9008    1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065    1.4617    1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615    0.8541    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   -0.5566    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -1.1669   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -1.2045   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -1.8086   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -1.9059   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -0.5617   -1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.7001   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532    0.6478   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    0.6037   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -0.3502    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -0.4130    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563    0.0021    2.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664   -0.8809    0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697   -0.9633    0.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7843   -2.4326    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2002   -2.6549    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0172   -1.7733    1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461   -3.9548    0.9451 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.1463   -0.2005   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175    1.2028   -0.3999 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.8856    1.7916   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290    1.4373   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9754    1.9143    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    2.8873    2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793    3.4544    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126    3.3223    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657    0.9060    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876    1.4703    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234    0.8750    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    1.5069   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4814   -0.6492   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102   -1.1716    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655   -0.5695   -1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111   -2.2163   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -0.1611   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848   -1.7588    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570   -2.8202   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -1.1497   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -2.3780   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -2.5896   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.1743   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    0.1120   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1317   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -1.3688    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    1.3135   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    1.0295    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    0.2569   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.6307    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -0.0430    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -1.3585    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537   -0.5992    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -3.0115    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4955   -2.9018   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8982   -0.6635   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2319   -0.3586   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7952    2.9011   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9092    1.5200   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531    1.5534   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760    2.2141   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    1.8550   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1500    0.5193   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5458    2.9393    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716    2.1061    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5908    1.4131    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 19 20  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 17 54  1  1
 18 55  1  0
 18 56  1  0
 22 57  1  0
 22 58  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
M  CHG  2  21  -1  23   1
M  END


  Mrv1652310061800332D          

 26 25  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6026    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    3.4618    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.4276    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_ID>
NP0233380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3

> <INCHI_KEY>
PSHXNVGSVNEJBD-UHFFFAOYSA-N

> <FORMULA>
C21H41NO4

> <MOLECULAR_WEIGHT>
371.562

> <EXACT_MASS>
371.303558804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.71501477970047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(tetradecanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.1444105241949205

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022333

> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999

> <JCHEM_REFRACTIVITY>
127.87469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(tetradecanoyloxy)-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-18         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.532   4.922   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.992   6.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.072   6.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.198  10.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.532   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.532  11.082   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      32.532   6.462   0.000  0.00  0.00           N+1
HETATM   23  O   UNK     0      32.532  12.622   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      33.865  10.312   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      28.530  10.312   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      29.864   8.002   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   21                                                       
CONECT   17   19   20                                                       
CONECT   18   19   22                                                       
CONECT   19   17   18   26                                                  
CONECT   20   17   23   24                                                  
CONECT   21   16   25   26                                                  
CONECT   22    2    3    4   18                                             
CONECT   23   20                                                            
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
3-(Tetradecanoyloxy)-4-(trimethylammonio)butanoate	ChEBI
Myristoylcarnitine	ChEBI
O-Myristoylcarnitine	ChEBI
Tetradecanoylcarnitine	ChEBI
3-(Tetradecanoyloxy)-4-(trimethylammonio)butanoic acid	Generator

Chemical Formula

C₂₁H₄₁NO₄

Average Mass

371.5620 Da

Monoisotopic Mass

371.30356 Da

IUPAC Name

3-(tetradecanoyloxy)-4-(trimethylazaniumyl)butanoate

Traditional Name

3-(tetradecanoyloxy)-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3

InChI Key

PSHXNVGSVNEJBD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Substituents

Acyl-carnitine
Dicarboxylic acid or derivatives
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

O-acylcarnitine (CHEBI:73061 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.86	ALOGPS
logP	1.14	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	127.87 m³·mol⁻¹	ChemAxon
Polarizability	45.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6426854

PDB ID

Not Available

ChEBI ID

73061

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (+/-)-myristoylcarnitine (NP0233380)

MOL for NP0233380 ((+/-)-myristoylcarnitine)

3D MOL for NP0233380 ((+/-)-myristoylcarnitine)

3D SDF for NP0233380 ((+/-)-myristoylcarnitine)

3D-SDF for NP0233380 ((+/-)-myristoylcarnitine)

PDB for NP0233380 ((+/-)-myristoylcarnitine)

3D PDB for NP0233380 ((+/-)-myristoylcarnitine)

SMILES for NP0233380 ((+/-)-myristoylcarnitine)

INCHI for NP0233380 ((+/-)-myristoylcarnitine)

Structure for NP0233380 ((+/-)-myristoylcarnitine)

3D Structure for NP0233380 ((+/-)-myristoylcarnitine)