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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2007-05-23 09:50:54 UTC

Update Date

2022-03-07 02:49:31 UTC

HMDB ID

HMDB0006455

Secondary Accession Numbers

HMDB06455

Metabolite Identification

Common Name

Arachidonoylcarnitine

Description

Arachidonyl 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.).

Structure

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


  Mrv1652303062020192D          

 32 31  0  0  0  0            999 V2000
 9996.242710002.9512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.956910002.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.671110002.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.385110002.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.099410002.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.813710002.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.527910002.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.352710002.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.066910002.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.781110002.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.605210002.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.321010002.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.034810002.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10011.686010002.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.242710003.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.250710001.2895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9994.822210001.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  6  0  0  0
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  5  6  1  0  0  0  0
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 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  CHG  2  25   1  31  -1
M  END

HMDB0006455
     RDKit          3D
Arachidonoylcarnitine
 78 77  0  0  0  0  0  0  0  0999 V2000
   10.6913    2.3538   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0147    2.2991   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 32 77  1  0
 32 78  1  0
M  CHG  1  29   1
M  END


  Mrv1652303062020192D          

 32 31  0  0  0  0            999 V2000
 9996.242710002.9512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CHG  2  25   1  31  -1
M  END
> <DATABASE_ID>
HMDB0006455

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,15-16,18-19,25H,5-8,11,14,17,20-24H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t25-/m1/s1

> <INCHI_KEY>
RBFQHRALHSUPIA-JTPUQHSZSA-N

> <FORMULA>
C27H45NO4

> <MOLECULAR_WEIGHT>
447.66

> <EXACT_MASS>
447.334858933

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.394104286428764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.3641358875282528

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.235690941127461

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057304580705536

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
159.94710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006455
     RDKit          3D
Arachidonoylcarnitine
 78 77  0  0  0  0  0  0  0  0999 V2000
   10.6913    2.3538   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0147    2.2991   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5061    2.3529   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588    1.1450   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    1.1542   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177    1.1027   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    0.1420   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265   -1.0104   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -2.2977   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -3.2554   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -3.1652   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -3.2805    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -2.3439    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -1.1118    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -0.6116   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -1.1873   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -2.4913    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -2.6936    1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -2.1874    1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -0.7371    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626    0.1155    1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712   -0.1689    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223    1.1648    1.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3044    1.5846    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150    0.8946    2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0944   -0.0530    2.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1323    1.3577    3.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662    1.7039   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926    1.2521   -0.9438 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.2429   -0.1565   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0412    1.8018   -2.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4635    1.7761   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6940    1.3399   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    2.9903   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7200    2.7566   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2104    1.3067    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3093    3.1416    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377    2.3000    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1929    3.2862   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    1.1517   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    0.2495   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653    0.5246   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5132    2.2211   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9333    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    0.1732    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -1.0183   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -0.9118   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158   -2.4081    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -4.1600    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -2.4434   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -4.1688   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -4.2218    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -2.5863    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -0.2931    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -0.9162   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    0.4173   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -0.6550   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -2.9836   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -3.2537    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -3.7713    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -2.1536    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -2.5665    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277   -2.6320    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886    1.6410    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957    2.7015    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828    1.3398    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5429    1.6112    4.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917    2.8222   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    1.6436   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2786   -0.8121   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166   -0.3933   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1868   -0.3290   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    1.2989   -2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9580    1.6401   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7703    2.8901   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2627    2.5722    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1661    0.9999   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0307    2.2764   -1.3358 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 23 64  1  1
 24 65  1  0
 24 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  CHG  1  29   1
M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  C   UNK     0    8659.6538672.176   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8660.9868671.404   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8662.3198672.176   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8663.6528671.404   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.9868672.176   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8666.3198671.404   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8667.6528672.176   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8669.1928672.176   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8670.5258671.404   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8671.8588672.176   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8673.3968672.176   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8674.7338671.404   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8676.0658672.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8677.6018672.176   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8678.9428671.404   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8680.2748672.176   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8681.8148672.176   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8683.1478671.404   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8684.4808672.176   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8685.8128671.404   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8687.1448672.176   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8688.4818671.404   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8662.3198673.715   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8659.6538673.715   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0    8658.3208674.481   0.000  0.00  0.00           N+1
HETATM   26  C   UNK     0    8656.9798673.711   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8658.3208676.022   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8656.7278675.402   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8658.3358671.385   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8658.3358669.846   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0    8659.6688669.074   0.000  0.00  0.00           O-1
HETATM   32  O   UNK     0    8657.0018669.074   0.000  0.00  0.00           O+0
CONECT    1    2   24   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
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   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    3                                                            
CONECT   24    1   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    1   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0006455
HETATM    1  C1  UNL     1      10.691   2.354  -1.563  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.015   2.299  -0.210  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.506   2.353  -0.473  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.159   1.145  -1.326  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.662   1.154  -1.629  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.918   1.103  -0.378  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.102   0.142  -0.071  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.826  -1.010  -0.936  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.155  -2.298  -0.267  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.332  -3.255  -0.007  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.892  -3.165  -0.368  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.022  -3.280   0.821  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.191  -2.344   1.179  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.975  -1.112   0.537  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.224  -0.612  -0.025  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.385  -1.187  -0.084  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.628  -2.491   0.437  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.551  -2.694   1.593  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.947  -2.187   1.467  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.053  -0.737   1.418  1.00  0.00           C  
HETATM   21  O1  UNL     1      -3.163   0.116   1.604  1.00  0.00           O  
HETATM   22  O2  UNL     1      -5.271  -0.169   1.136  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.622   1.165   1.030  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.304   1.585   2.297  1.00  0.00           C  
HETATM   25  C23 UNL     1      -7.515   0.895   2.688  1.00  0.00           C  
HETATM   26  O3  UNL     1      -8.094  -0.053   2.132  1.00  0.00           O  
HETATM   27  O4  UNL     1      -8.132   1.358   3.869  1.00  0.00           O  
HETATM   28  C24 UNL     1      -6.066   1.704  -0.241  1.00  0.00           C  
HETATM   29  N1  UNL     1      -7.193   1.252  -0.944  1.00  0.00           N1+
HETATM   30  C25 UNL     1      -7.243  -0.157  -1.254  1.00  0.00           C  
HETATM   31  C26 UNL     1      -7.041   1.802  -2.323  1.00  0.00           C  
HETATM   32  C27 UNL     1      -8.464   1.776  -0.522  1.00  0.00           C  
HETATM   33  H1  UNL     1      10.694   1.340  -2.010  1.00  0.00           H  
HETATM   34  H2  UNL     1      10.052   2.990  -2.217  1.00  0.00           H  
HETATM   35  H3  UNL     1      11.720   2.757  -1.475  1.00  0.00           H  
HETATM   36  H4  UNL     1      10.210   1.307   0.260  1.00  0.00           H  
HETATM   37  H5  UNL     1      10.309   3.142   0.451  1.00  0.00           H  
HETATM   38  H6  UNL     1       8.038   2.300   0.524  1.00  0.00           H  
HETATM   39  H7  UNL     1       8.193   3.286  -0.940  1.00  0.00           H  
HETATM   40  H8  UNL     1       8.683   1.152  -2.281  1.00  0.00           H  
HETATM   41  H9  UNL     1       8.464   0.249  -0.762  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.365   0.525  -2.450  1.00  0.00           H  
HETATM   43  H11 UNL     1       6.513   2.221  -2.049  1.00  0.00           H  
HETATM   44  H12 UNL     1       6.050   1.933   0.362  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.576   0.173   0.887  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.508  -1.018  -1.847  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.835  -0.912  -1.342  1.00  0.00           H  
HETATM   48  H16 UNL     1       6.216  -2.408   0.021  1.00  0.00           H  
HETATM   49  H17 UNL     1       4.719  -4.160   0.495  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.625  -2.443  -1.116  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.713  -4.169  -0.910  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.125  -4.222   1.393  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.619  -2.586   2.112  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.301  -0.293   1.307  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.801  -0.916  -0.230  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.150   0.417  -0.471  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.239  -0.655  -0.612  1.00  0.00           H  
HETATM   58  H26 UNL     1      -2.284  -2.984  -0.425  1.00  0.00           H  
HETATM   59  H27 UNL     1      -0.818  -3.254   0.393  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.645  -3.771   1.877  1.00  0.00           H  
HETATM   61  H29 UNL     1      -2.057  -2.154   2.470  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.348  -2.566   0.471  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.628  -2.632   2.242  1.00  0.00           H  
HETATM   64  H32 UNL     1      -4.589   1.641   1.203  1.00  0.00           H  
HETATM   65  H33 UNL     1      -6.396   2.701   2.399  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.583   1.340   3.143  1.00  0.00           H  
HETATM   67  H35 UNL     1      -7.543   1.611   4.648  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.192   2.822  -0.163  1.00  0.00           H  
HETATM   69  H37 UNL     1      -5.189   1.644  -0.961  1.00  0.00           H  
HETATM   70  H38 UNL     1      -7.279  -0.812  -0.377  1.00  0.00           H  
HETATM   71  H39 UNL     1      -6.417  -0.393  -1.950  1.00  0.00           H  
HETATM   72  H40 UNL     1      -8.187  -0.329  -1.824  1.00  0.00           H  
HETATM   73  H41 UNL     1      -6.152   1.299  -2.750  1.00  0.00           H  
HETATM   74  H42 UNL     1      -7.958   1.640  -2.905  1.00  0.00           H  
HETATM   75  H43 UNL     1      -6.770   2.890  -2.228  1.00  0.00           H  
HETATM   76  H44 UNL     1      -8.263   2.572   0.227  1.00  0.00           H  
HETATM   77  H45 UNL     1      -9.166   1.000  -0.149  1.00  0.00           H  
HETATM   78  H46 UNL     1      -9.031   2.276  -1.336  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7    7   44
CONECT    7    8   45
CONECT    8    9   46   47
CONECT    9   10   10   48
CONECT   10   11   49
CONECT   11   12   50   51
CONECT   12   13   13   52
CONECT   13   14   53
CONECT   14   15   54   55
CONECT   15   16   16   56
CONECT   16   17   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   28   64
CONECT   24   25   65   66
CONECT   25   26   26   27
CONECT   27   67
CONECT   28   29   68   69
CONECT   29   30   31   32
CONECT   30   70   71   72
CONECT   31   73   74   75
CONECT   32   76   77   78
END

HMDB0006455
     RDKit          3D
Arachidonoylcarnitine
 78 77  0  0  0  0  0  0  0  0999 V2000
   10.6913    2.3538   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0147    2.2991   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5061    2.3529   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588    1.1450   -1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    1.1542   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177    1.1027   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016    0.1420   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265   -1.0104   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -2.2977   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -3.2554   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -3.1652   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -3.2805    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -2.3439    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -1.1118    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -0.6116   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -1.1873   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -2.4913    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -2.6936    1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -2.1874    1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -0.7371    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626    0.1155    1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712   -0.1689    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223    1.1648    1.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3044    1.5846    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150    0.8946    2.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0944   -0.0530    2.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1323    1.3577    3.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662    1.7039   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926    1.2521   -0.9438 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.2429   -0.1565   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0412    1.8018   -2.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4635    1.7761   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6940    1.3399   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    2.9903   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7200    2.7566   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2104    1.3067    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3093    3.1416    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377    2.3000    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1929    3.2862   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    1.1517   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    0.2495   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653    0.5246   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5132    2.2211   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9333    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    0.1732    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077   -1.0183   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -0.9118   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158   -2.4081    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -4.1600    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -2.4434   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -4.1688   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -4.2218    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -2.5863    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -0.2931    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -0.9162   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    0.4173   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -0.6550   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -2.9836   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -3.2537    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -3.7713    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -2.1536    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -2.5665    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277   -2.6320    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5886    1.6410    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957    2.7015    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828    1.3398    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5429    1.6112    4.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917    2.8222   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894    1.6436   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2786   -0.8121   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166   -0.3933   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1868   -0.3290   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    1.2989   -2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9580    1.6401   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7703    2.8901   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2627    2.5722    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1661    0.9999   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0307    2.2764   -1.3358 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 23 64  1  1
 24 65  1  0
 24 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  CHG  1  29   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Arachidonoyl carnitine	HMDB
Arachidonyl carnitine	HMDB
Arachidonylcarnitine	HMDB
C20:4(N-6) Carnitine	HMDB
O-Arachidonoylcarnitine	HMDB
Arachidonoylcarnitine	HMDB

Chemical Formula

C₂₇H₄₆NO₄

Average Molecular Weight

448.667

Monoisotopic Molecular Weight

448.342135385

IUPAC Name

(3R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

(3R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-4-(trimethylammonio)butanoate

CAS Registry Number

36816-11-2

SMILES

CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C

InChI Identifier

InChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,15-16,18-19,25H,5-8,11,14,17,20-24H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-/t25-/m1/s1

InChI Key

RBFQHRALHSUPIA-JTPUQHSZSA-O

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 salt
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

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

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
logP	1.76	ALOGPS
logP	2.36	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	4.24	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	159.95 m³·mol⁻¹	ChemAxon
Polarizability	53.39 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	239.968	30932474
DeepCCS	[M-H]-	237.573	30932474
DeepCCS	[M-2H]-	270.458	30932474
DeepCCS	[M+Na]+	245.881	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Arachidonoylcarnitine	CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C	4001.6	Standard polar	33892256
Arachidonoylcarnitine	CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C	2665.9	Standard non polar	33892256
Arachidonoylcarnitine	CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C	3084.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Arachidonoylcarnitine,1TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C)C[N+](C)(C)C	3119.5	Semi standard non polar	33892256
Arachidonoylcarnitine,1TBDMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)C[N+](C)(C)C	3368.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidonoylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidonoylcarnitine 10V, Positive-QTOF	splash10-0002-0000900000-7de8aad25191fedff5d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidonoylcarnitine 20V, Positive-QTOF	splash10-000j-9000500000-cab319522381dc70cd82	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidonoylcarnitine 40V, Positive-QTOF	splash10-000i-9000000000-e9262cbaff8cb4ad0ba6	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023916

KNApSAcK ID

Not Available

Chemspider ID

71080955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136212424

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pierre G, Macdonald A, Gray G, Hendriksz C, Preece MA, Chakrapani A: Prospective treatment in carnitine-acylcarnitine translocase deficiency. J Inherit Metab Dis. 2007 Oct;30(5):815. Epub 2007 May 12. [PubMed:17508264 ]

Showing metabocard for Arachidonoylcarnitine (HMDB0006455)

MOL for HMDB0006455 (Arachidonoylcarnitine)

3D MOL for HMDB0006455 (Arachidonoylcarnitine)

3D SDF for HMDB0006455 (Arachidonoylcarnitine)

3D-SDF for HMDB0006455 (Arachidonoylcarnitine)

PDB for HMDB0006455 (Arachidonoylcarnitine)

3D PDB for HMDB0006455 (Arachidonoylcarnitine)

SMILES for HMDB0006455 (Arachidonoylcarnitine)

INCHI for HMDB0006455 (Arachidonoylcarnitine)

Structure for HMDB0006455 (Arachidonoylcarnitine)

3D Structure for HMDB0006455 (Arachidonoylcarnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra