MiMeDB: Showing metabocard for L-Palmitoylcarnitine (MMDBc0031977)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:57:16 UTC

Update Date

2022-08-31 18:27:05 UTC

Metabolite ID

MMDBc0031977

Metabolite Identification

Common Name

L-Palmitoylcarnitine

Description

NULL

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652311191918112D          

 28 27  0  0  0  0            999 V2000
 9998.993110004.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.707410003.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.421710004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.136010003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.850310004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.564410003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.278810004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.993110003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.706810004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.422810003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.136710004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.852610003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.566510004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.280410003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.994310004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.710210003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.424110004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.138010003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.421710004.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.993110004.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.278810005.3126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9997.560410004.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.278810006.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.425210005.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.287010003.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.287010002.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.001110002.4154    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9997.572710002.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  6  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  21   1  27  -1
M  END

HMDB0000222
     RDKit          3D
Palmitoylcarnitine
 74 73  0  0  0  0  0  0  0  0999 V2000
    7.9893   -3.2449   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619   -2.7742   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792   -1.8916   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991   -2.6596   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -1.7783    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -1.2955    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -0.5562    2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.6976    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.6922    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    2.1134   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    2.6779    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    1.8482    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    2.4783    2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    3.8605    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    3.7247    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    2.8187    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259    3.1716    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    1.5708   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    0.6293   -0.0550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9848   -0.5168    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -1.2206    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -0.8680   -0.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -2.2680    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    0.2608   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321   -0.6178   -1.4079 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.8801   -2.0074   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1666   -0.1588   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7394   -0.4449   -2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161   -4.3113   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9710   -3.2090   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511   -2.5957   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1063   -2.1916   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745   -3.6497    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1830   -1.5358    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -1.0140   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -2.9596   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944   -3.5716    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -2.3639    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897   -0.9156   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -0.5973    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -2.1398    2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -1.2553    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -0.3938    3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.1771    2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    1.4772    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    0.1101    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    0.3249   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.6875   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    2.1211   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    3.7164    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    2.8421    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    1.5348    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    0.8917    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    2.5896    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    1.8527    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    4.5966    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    4.2143    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    3.3655   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    4.7228   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290    1.1552    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -0.0270    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -1.2313    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -2.2250    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    1.2293   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -0.0805   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4321   -2.5730   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913   -2.4547   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209   -2.2587   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0411   -0.8398   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -0.1307    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4464    0.8641   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648   -0.4901   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215   -1.2528   -3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009    0.5532   -3.1550 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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 19 60  1  1
 20 61  1  0
 20 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
M  CHG  1  25   1
M  END


  Mrv1652311191918112D          

 28 27  0  0  0  0            999 V2000
 9998.993110004.0773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.707410003.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.421710004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.136010003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.850310004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.564410003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.278810004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.993110003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.706810004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.422810003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.136710004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.852610003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.566510004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.280410003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.994310004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.710210003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.424110004.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.138010003.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.421710004.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.993110004.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.278810005.3126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9997.560410004.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.278810006.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.425210005.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.287010003.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.287010002.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.001110002.4154    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9997.572710002.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  6  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  21   1  27  -1
M  END
> <DATABASE_ID>
MMDBc0031977

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1

> <INCHI_KEY>
XOMRRQXKHMYMOC-OAQYLSRUSA-N

> <FORMULA>
C23H45NO4

> <MOLECULAR_WEIGHT>
399.6077

> <EXACT_MASS>
399.334858933

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35273260304272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.033547854194921

> <ALOGPS_LOGS>
-7.58

> <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>
66.43

> <JCHEM_REFRACTIVITY>
137.07670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palmitoylcarnitine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000222
     RDKit          3D
Palmitoylcarnitine
 74 73  0  0  0  0  0  0  0  0999 V2000
    7.9893   -3.2449   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619   -2.7742   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792   -1.8916   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991   -2.6596   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -1.7783    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -1.2955    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -0.5562    2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.6976    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.6922    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    2.1134   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    2.6779    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    1.8482    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    2.4783    2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    3.8605    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    3.7247    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    2.8187    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259    3.1716    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    1.5708   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    0.6293   -0.0550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9848   -0.5168    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -1.2206    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -0.8680   -0.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -2.2680    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    0.2608   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321   -0.6178   -1.4079 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.8801   -2.0074   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1666   -0.1588   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7394   -0.4449   -2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161   -4.3113   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9710   -3.2090   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511   -2.5957   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1063   -2.1916   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745   -3.6497    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1830   -1.5358    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -1.0140   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -2.9596   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944   -3.5716    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -2.3639    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897   -0.9156   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -0.5973    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -2.1398    2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -1.2553    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -0.3938    3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.1771    2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    1.4772    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    0.1101    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    0.3249   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.6875   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    2.1211   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    3.7164    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    2.8421    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    1.5348    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    0.8917    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    2.5896    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    1.8527    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    4.5966    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    4.2143    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    3.3655   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    4.7228   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290    1.1552    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -0.0270    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -1.2313    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -2.2250    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    1.2293   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -0.0805   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4321   -2.5730   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913   -2.4547   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209   -2.2587   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0411   -0.8398   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -0.1307    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4464    0.8641   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648   -0.4901   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215   -1.2528   -3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009    0.5532   -3.1550 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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 19 60  1  1
 20 61  1  0
 20 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
M  CHG  1  25   1
M  END

HEADER    PROTEIN                                 19-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-NOV-19         0                                  
HETATM    1  C   UNK     0    8664.7878674.278   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8666.1218673.506   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8667.4548674.278   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8668.7878673.506   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8670.1218674.278   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8671.4548673.506   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8672.7878674.278   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8674.1208673.506   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8675.4538674.278   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8676.7898673.506   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8678.1228674.278   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8679.4588673.506   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8680.7918674.278   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8682.1238673.506   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8683.4568674.278   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8684.7928673.506   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8686.1258674.278   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8687.4588673.506   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8667.4548675.817   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8664.7878675.817   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0    8663.4548676.584   0.000  0.00  0.00           N+1
HETATM   22  C   UNK     0    8662.1138675.813   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8663.4548678.124   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8661.8608677.504   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8663.4698673.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8663.4698671.947   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8664.8028671.175   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0    8662.1368671.175   0.000  0.00  0.00           O+0
CONECT    1    2   20   25                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    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   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19    3                                                            
CONECT   20    1   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    1   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0000222
HETATM    1  C1  UNL     1       7.989  -3.245  -1.873  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.162  -2.774  -0.455  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.979  -1.892  -0.021  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.699  -2.660  -0.089  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.498  -1.778   0.315  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.661  -1.295   1.692  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.542  -0.556   2.289  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.073   0.698   1.689  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.437   0.692   0.353  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.018   2.113  -0.041  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.054   2.678   0.928  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.191   1.848   1.062  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.182   2.478   2.024  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.611   3.861   1.555  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.259   3.725   0.188  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.432   2.819   0.384  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.426   3.172   1.042  1.00  0.00           O  
HETATM   18  O2  UNL     1      -3.371   1.571  -0.195  1.00  0.00           O  
HETATM   19  C17 UNL     1      -4.461   0.629  -0.055  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.985  -0.517   0.811  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.834  -1.221   0.266  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.359  -0.868  -0.839  1.00  0.00           O  
HETATM   23  O4  UNL     1      -2.241  -2.268   0.923  1.00  0.00           O  
HETATM   24  C20 UNL     1      -5.002   0.261  -1.381  1.00  0.00           C  
HETATM   25  N1  UNL     1      -6.132  -0.618  -1.408  1.00  0.00           N1+
HETATM   26  C21 UNL     1      -5.880  -2.007  -1.252  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.167  -0.159  -0.488  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.739  -0.445  -2.750  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.616  -4.311  -1.873  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.971  -3.209  -2.420  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.251  -2.596  -2.365  1.00  0.00           H  
HETATM   32  H4  UNL     1       9.106  -2.192  -0.352  1.00  0.00           H  
HETATM   33  H5  UNL     1       8.174  -3.650   0.222  1.00  0.00           H  
HETATM   34  H6  UNL     1       7.183  -1.536   1.015  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.965  -1.014  -0.690  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.494  -2.960  -1.135  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.694  -3.572   0.526  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.598  -2.364   0.149  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.590  -0.916  -0.404  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.569  -0.597   1.693  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.993  -2.140   2.392  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.631  -1.255   2.380  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.783  -0.394   3.410  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.364   1.177   2.456  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.904   1.477   1.630  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.458   0.110   0.398  1.00  0.00           H  
HETATM   47  H19 UNL     1       3.017   0.325  -0.495  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.993   2.687  -0.033  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.650   2.121  -1.080  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.795   3.716   0.544  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.451   2.842   1.946  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.646   1.535   0.112  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.118   0.892   1.589  1.00  0.00           H  
HETATM   54  H26 UNL     1      -0.697   2.590   2.997  1.00  0.00           H  
HETATM   55  H27 UNL     1      -2.084   1.853   2.042  1.00  0.00           H  
HETATM   56  H28 UNL     1      -0.789   4.597   1.549  1.00  0.00           H  
HETATM   57  H29 UNL     1      -2.359   4.214   2.293  1.00  0.00           H  
HETATM   58  H30 UNL     1      -1.568   3.366  -0.571  1.00  0.00           H  
HETATM   59  H31 UNL     1      -2.652   4.723  -0.085  1.00  0.00           H  
HETATM   60  H32 UNL     1      -5.229   1.155   0.537  1.00  0.00           H  
HETATM   61  H33 UNL     1      -3.745  -0.027   1.807  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.786  -1.231   1.054  1.00  0.00           H  
HETATM   63  H35 UNL     1      -1.477  -2.225   1.568  1.00  0.00           H  
HETATM   64  H36 UNL     1      -5.351   1.229  -1.856  1.00  0.00           H  
HETATM   65  H37 UNL     1      -4.201  -0.081  -2.101  1.00  0.00           H  
HETATM   66  H38 UNL     1      -6.432  -2.573  -2.069  1.00  0.00           H  
HETATM   67  H39 UNL     1      -6.291  -2.455  -0.320  1.00  0.00           H  
HETATM   68  H40 UNL     1      -4.821  -2.259  -1.448  1.00  0.00           H  
HETATM   69  H41 UNL     1      -8.041  -0.840  -0.627  1.00  0.00           H  
HETATM   70  H42 UNL     1      -6.808  -0.131   0.541  1.00  0.00           H  
HETATM   71  H43 UNL     1      -7.446   0.864  -0.799  1.00  0.00           H  
HETATM   72  H44 UNL     1      -7.865  -0.490  -2.683  1.00  0.00           H  
HETATM   73  H45 UNL     1      -6.422  -1.253  -3.438  1.00  0.00           H  
HETATM   74  H46 UNL     1      -6.501   0.553  -3.155  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   24   60
CONECT   20   21   61   62
CONECT   21   22   22   23
CONECT   23   63
CONECT   24   25   64   65
CONECT   25   26   27   28
CONECT   26   66   67   68
CONECT   27   69   70   71
CONECT   28   72   73   74
END

HMDB0000222
     RDKit          3D
Palmitoylcarnitine
 74 73  0  0  0  0  0  0  0  0999 V2000
    7.9893   -3.2449   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619   -2.7742   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792   -1.8916   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991   -2.6596   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -1.7783    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -1.2955    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -0.5562    2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.6976    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.6922    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    2.1134   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    2.6779    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    1.8482    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    2.4783    2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    3.8605    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    3.7247    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    2.8187    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259    3.1716    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    1.5708   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    0.6293   -0.0550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9848   -0.5168    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -1.2206    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -0.8680   -0.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -2.2680    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    0.2608   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321   -0.6178   -1.4079 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.8801   -2.0074   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1666   -0.1588   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7394   -0.4449   -2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161   -4.3113   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9710   -3.2090   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511   -2.5957   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1063   -2.1916   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745   -3.6497    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1830   -1.5358    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -1.0140   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   -2.9596   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944   -3.5716    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -2.3639    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897   -0.9156   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -0.5973    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -2.1398    2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -1.2553    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -0.3938    3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.1771    2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    1.4772    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    0.1101    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    0.3249   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.6875   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    2.1211   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    3.7164    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    2.8421    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    1.5348    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    0.8917    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    2.5896    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    1.8527    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    4.5966    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    4.2143    2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    3.3655   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    4.7228   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290    1.1552    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -0.0270    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -1.2313    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -2.2250    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    1.2293   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -0.0805   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4321   -2.5730   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913   -2.4547   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209   -2.2587   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0411   -0.8398   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -0.1307    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4464    0.8641   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648   -0.4901   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215   -1.2528   -3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009    0.5532   -3.1550 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  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 19 60  1  1
 20 61  1  0
 20 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
M  CHG  1  25   1
M  END

Synonyms

Value	Source
(3R)-3-(Hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate	ChEBI
(3R)-3-Palmitoyloxy-4-(trimethylammonio)butanoate	ChEBI
Hexadecanoyl-L-carnitine	ChEBI
Hexadecanoylcarnitine	ChEBI
Hexadecenoyl carnitine	ChEBI
L-Carnitine palmitoyl ester	ChEBI
O-Hexadecanoyl-(R)-carnitine	ChEBI
O-Hexadecanoyl-R-carnitine	ChEBI
Palmitoyl-L-carnitine	ChEBI
Palmitoylcarnitine	ChEBI
(3R)-3-(Hexadecanoyloxy)-4-(trimethylazaniumyl)butanoic acid	Generator
(3R)-3-Palmitoyloxy-4-(trimethylammonio)butanoic acid	Generator
(+)-Palmitoylcarnitine	HMDB
3-Carboxy-N,N,N-trimethyl-2-[(1-oxohexadecyl)oxy]-1-propanaminium	HMDB
L(-)-Palmitylcarnitine	HMDB
L-Palmitoyl-L-carnitine	HMDB
Palmitoyl-(-)-carnitine	HMDB
Palmityl-L-carnitine	HMDB
Palmitylcarnitine	HMDB
(2R)-Palmitoylcarnitine	HMDB
C16 Carnitine	HMDB
L-Palmitoylcarnitine	HMDB

Molecular Formula

C₂₃H₄₅NO₄

Average Mass

399.6077

Monoisotopic Mass

399.334858933

IUPAC Name

(3R)-3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate

Traditional Name

palmitoylcarnitine

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1

InChI Key

XOMRRQXKHMYMOC-OAQYLSRUSA-N

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-acyl-L-carnitine (CHEBI:17490 )
O-palmitoylcarnitine (CHEBI:17490 )
Fatty acyl carnitines (C02990 )
Fatty acyl carnitines (LMFA07070004 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	1.77	ALOGPS
logP	2.03	ChemAxon
logS	-7.6	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	20	ChemAxon
Refractivity	137.08 m³·mol⁻¹	ChemAxon
Polarizability	50.35 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9220000000-890219021b84f6894540	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0udi-1000900000-109f35c9819eb5eed7b7	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-000i-9000000000-9d6bb14eddb4cfa8341a	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-000i-9000000000-87b1d0debe4e0cb7bd31	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-014i-0139500000-21c36c851939b94d4523	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-014i-0029600000-69ebe292c2ce42c8d810	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0f6x-0139600000-197944fd1aa4ac44bdd2	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0uxr-0000613900-006582b143e5906e51cc	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0uxr-0000614900-14a5d773f652b71671fb	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0f6x-0139600000-b0528be9c13e412551af	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000900000-b54b0a7f2164f15f15f2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-9000500000-d7434e08a3e0942fa2e9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000412	L-Carnitine	L-Palmitoylcarnitine	carnitine palmitoyltransferase 1A (liver)	VMH	1988962
MMDBr0000413	L-Palmitoylcarnitine	L-Carnitine	carnitine palmitoyltransferase 1A (liver)	VMH	1528846 1988962
MMDBr0000414	L-Palmitoylcarnitine	L-Palmitoylcarnitine	solute carrier family 25 (carnitine/acylcarnitine translocase), member 20	VMH	14598172
MMDBr0002555	L-Carnitine	L-Palmitoylcarnitine	carnitine palmitoyltransferase 1A (liver)	VMH	1735445 1988962 2355017 6361812 7892212
MMDBr0002556	L-Carnitine	L-Palmitoylcarnitine	carnitine palmitoyltransferase 1A (liver)	VMH	1735445 1988962 2355017 6361812 7892212
MMDBr0006761	L-Palmitoylcarnitine	L-Carnitine	Not Available	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0000222

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021910

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

17490

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Finocchiaro G, Taroni F, Rocchi M, Martin AL, Colombo I, Tarelli GT, DiDonato S: cDNA cloning, sequence analysis, and chromosomal localization of the gene for human carnitine palmitoyltransferase. Proc Natl Acad Sci U S A. 1991 Jan 15;88(2):661-5. doi: 10.1073/pnas.88.2.661. [PubMed:1988962 ]
Palmieri F: The mitochondrial transporter family (SLC25): physiological and pathological implications. Pflugers Arch. 2004 Feb;447(5):689-709. doi: 10.1007/s00424-003-1099-7. Epub 2003 Nov 4. [PubMed:14598172 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for L-Palmitoylcarnitine (MMDBc0031977)

MOL for #<Metabolite:0x00007fecdceeaea0>

3D MOL for #<Metabolite:0x00007fecdceeaea0>

3D SDF for #<Metabolite:0x00007fecdceeaea0>

3D-SDF for #<Metabolite:0x00007fecdceeaea0>

PDB for #<Metabolite:0x00007fecdceeaea0>

3D PDB for #<Metabolite:0x00007fecdceeaea0>

SMILES for #<Metabolite:0x00007fecdceeaea0>

INCHI for #<Metabolite:0x00007fecdceeaea0>

Structure for #<Metabolite:0x00007fecdceeaea0>

3D Structure for #<Metabolite:0x00007fecdceeaea0>