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Showing metabocard for Arachidyl carnitine (HMDB0006460)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2007-05-23 10:07:09 UTC
Update Date2022-03-07 02:49:31 UTC
HMDB IDHMDB0006460
Secondary Accession Numbers
  • HMDB06460
Metabolite Identification
Common NameArachidyl carnitine
DescriptionArachidyl 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
Data?1582752384
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006460 (Arachidyl carnitine)


  Mrv0541 02231220392D          

 32 31  0  0  0  0            999 V2000
   10.2326  -10.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423  -11.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3823  -12.8242    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9707  -10.1606    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7207  -11.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3075  -11.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 30  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
Download

3D MOL for HMDB0006460 (Arachidyl carnitine)

HMDB0006460
     RDKit          3D
Arachidyl carnitine
 85 84  0  0  0  0  0  0  0  0999 V2000
   12.0542    0.9653    1.2231 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 85  1  0
M  CHG  2  27  -1  29   1
M  END
Download

3D SDF for HMDB0006460 (Arachidyl carnitine)


  Mrv0541 02231220392D          

 32 31  0  0  0  0            999 V2000
   10.2326  -10.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423  -11.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3823  -12.8242    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9707  -10.1606    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7207  -11.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3075  -11.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1172  -12.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3608  -12.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1649  -12.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6536  -13.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6026  -13.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7647   -9.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8473   -2.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246  -13.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8657  -13.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 16 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 21 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 26 27  1  0  0  0  0
 30 12  1  0  0  0  0
 31 30  2  0  0  0  0
 32 29  1  0  0  0  0
  8 30  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <DATABASE_ID>
HMDB0006460

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H53NO4/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/h25H,5-24H2,1-4H3

> <INCHI_KEY>
SVJLJQBGUITFLI-UHFFFAOYSA-N

> <FORMULA>
C27H53NO4

> <MOLECULAR_WEIGHT>
455.714

> <EXACT_MASS>
455.397459189

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
58.87265874531588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.8118225141949216

> <ALOGPS_LOGS>
-7.74

> <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>
155.48070000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arachidyl carnitine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006460 (Arachidyl carnitine)

HMDB0006460
     RDKit          3D
Arachidyl carnitine
 85 84  0  0  0  0  0  0  0  0999 V2000
   12.0542    0.9653    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5370   -0.0285    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1716   -0.5550    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163   -1.5361   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832   -2.2614    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   -1.5921    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -0.6938    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811   -0.1694    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881    0.6073    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.1137    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    1.8883   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396    2.4373   -0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690    1.2462   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    1.8105   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    0.6624   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -0.2548   -1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -1.4030   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -1.2831   -1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683   -0.4866   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018   -0.7313   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480   -1.4712   -2.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8588   -0.1549   -0.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2007   -0.2512   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7726    1.0899   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1815    1.6965   -2.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881    1.1580   -3.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6290    2.9452   -2.9265 O   0  0  0  0  0  1  0  0  0  0  0  0
   -9.0500   -0.9237    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1122   -0.4232    1.4082 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.3262    0.3741    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2925   -1.6033    2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0184    0.2917    1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3109    1.1685    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3887    1.9033    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984    0.5477    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2735    0.4357   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2062   -0.9072    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3514   -1.0096    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5883    0.3962    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4391   -2.3162   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6048   -1.0505   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016   -3.0294   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961   -2.9764    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853   -1.0044   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867   -2.3936    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428   -1.2841    2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672    0.1916    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -1.0693    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2947    0.4169    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    1.5088    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -0.0202   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    1.7427    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    0.2275    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    2.7355   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.2173   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    2.9663   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    3.0629    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    0.6313   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.7204    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    2.3044   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    2.5090    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    0.0459    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    1.0807   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081   -0.6019   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.3102   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -2.0384   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -2.1072   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452   -1.0320   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -2.3582   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -0.7036    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287    0.6320   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3195   -0.9066   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8794    1.0102   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7557    1.8046   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8509   -2.0358    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1014   -0.8687   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1797    1.0583    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1756   -0.2857    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6416    0.9064    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7566   -1.2501    3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2854   -1.9979    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9429   -2.3523    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9789    0.1700    3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0207    0.0269    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1160    1.4043    1.8375 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  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
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
M  CHG  2  27  -1  29   1
M  END
Download

PDB for HMDB0006460 (Arachidyl carnitine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      19.101 -20.423   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.612 -20.719   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      23.114 -23.939   0.000  0.00  0.00           N+1
HETATM    4  O   UNK     0      18.612 -18.966   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      18.145 -21.410   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      21.107 -22.181   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.619 -22.477   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.340 -23.765   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      24.574 -23.432   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.620 -25.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.658 -24.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.969 -23.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.892 -22.132   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.522 -21.429   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.445 -19.891   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.074 -19.189   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.998 -17.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.627 -16.948   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.551 -15.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.180 -14.707   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.103 -13.169   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.733 -12.467   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.656 -10.929   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.286 -10.226   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.209  -8.688   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.839  -7.985   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.762  -6.447   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.392  -5.744   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.315  -4.206   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.339 -24.373   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.416 -25.911   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.944  -3.504   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    6                                                       
CONECT    3    7    9   10   11                                             
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2    7    8                                                  
CONECT    7    3    6                                                       
CONECT    8    6   30                                                       
CONECT    9    3                                                            
CONECT   10    3                                                            
CONECT   11    3                                                            
CONECT   12   13   30                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   18   16                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   23   21                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   28   26                                                       
CONECT   28   27   29                                                       
CONECT   29   28   32                                                       
CONECT   30   12   31    8                                                  
CONECT   31   30                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END
Download

3D PDB for HMDB0006460 (Arachidyl carnitine)

COMPND    HMDB0006460
HETATM    1  C1  UNL     1      12.054   0.965   1.223  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.537  -0.029   0.210  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.172  -0.555   0.762  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.616  -1.536  -0.195  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.383  -2.261   0.079  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.085  -1.592   0.285  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.915  -0.694   1.462  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.481  -0.169   1.515  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.188   0.607   0.271  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.734   1.114   0.408  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.433   1.888  -0.831  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.040   2.437  -0.788  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.069   1.246  -0.681  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.315   1.810  -0.668  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.324   0.662  -0.521  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.187  -0.255  -1.682  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.097  -1.403  -1.672  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.530  -1.283  -1.822  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.368  -0.487  -0.889  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.802  -0.731  -1.316  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.048  -1.471  -2.263  1.00  0.00           O  
HETATM   22  O2  UNL     1      -6.859  -0.155  -0.682  1.00  0.00           O  
HETATM   23  C21 UNL     1      -8.201  -0.251  -0.920  1.00  0.00           C  
HETATM   24  C22 UNL     1      -8.773   1.090  -1.285  1.00  0.00           C  
HETATM   25  C23 UNL     1      -8.182   1.697  -2.495  1.00  0.00           C  
HETATM   26  O3  UNL     1      -7.288   1.158  -3.176  1.00  0.00           O  
HETATM   27  O4  UNL     1      -8.629   2.945  -2.926  1.00  0.00           O1-
HETATM   28  C24 UNL     1      -9.050  -0.924   0.099  1.00  0.00           C  
HETATM   29  N1  UNL     1      -9.112  -0.423   1.408  1.00  0.00           N1+
HETATM   30  C25 UNL     1     -10.326   0.374   1.664  1.00  0.00           C  
HETATM   31  C26 UNL     1      -9.292  -1.603   2.286  1.00  0.00           C  
HETATM   32  C27 UNL     1      -8.018   0.292   1.957  1.00  0.00           C  
HETATM   33  H1  UNL     1      11.311   1.169   2.005  1.00  0.00           H  
HETATM   34  H2  UNL     1      12.389   1.903   0.716  1.00  0.00           H  
HETATM   35  H3  UNL     1      12.998   0.548   1.682  1.00  0.00           H  
HETATM   36  H4  UNL     1      11.273   0.436  -0.761  1.00  0.00           H  
HETATM   37  H5  UNL     1      12.206  -0.907   0.092  1.00  0.00           H  
HETATM   38  H6  UNL     1      10.351  -1.010   1.734  1.00  0.00           H  
HETATM   39  H7  UNL     1       9.588   0.396   0.796  1.00  0.00           H  
HETATM   40  H8  UNL     1      10.439  -2.316  -0.341  1.00  0.00           H  
HETATM   41  H9  UNL     1       9.605  -1.050  -1.242  1.00  0.00           H  
HETATM   42  H10 UNL     1       8.202  -3.029  -0.756  1.00  0.00           H  
HETATM   43  H11 UNL     1       8.596  -2.976   0.969  1.00  0.00           H  
HETATM   44  H12 UNL     1       6.885  -1.004  -0.674  1.00  0.00           H  
HETATM   45  H13 UNL     1       6.287  -2.394   0.337  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.043  -1.284   2.420  1.00  0.00           H  
HETATM   47  H15 UNL     1       7.567   0.192   1.475  1.00  0.00           H  
HETATM   48  H16 UNL     1       4.829  -1.069   1.566  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.295   0.417   2.414  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.815   1.509   0.167  1.00  0.00           H  
HETATM   51  H19 UNL     1       5.184  -0.020  -0.644  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.623   1.743   1.305  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.083   0.227   0.530  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.146   2.736  -0.933  1.00  0.00           H  
HETATM   55  H23 UNL     1       3.477   1.217  -1.729  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.822   2.966  -1.720  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.850   3.063   0.111  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.321   0.631  -1.564  1.00  0.00           H  
HETATM   59  H27 UNL     1       1.202   0.720   0.291  1.00  0.00           H  
HETATM   60  H28 UNL     1      -0.550   2.304  -1.654  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.482   2.509   0.175  1.00  0.00           H  
HETATM   62  H30 UNL     1      -1.006   0.046   0.386  1.00  0.00           H  
HETATM   63  H31 UNL     1      -2.317   1.081  -0.357  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.108  -0.602  -1.805  1.00  0.00           H  
HETATM   65  H33 UNL     1      -1.343   0.310  -2.657  1.00  0.00           H  
HETATM   66  H34 UNL     1      -1.932  -2.038  -0.709  1.00  0.00           H  
HETATM   67  H35 UNL     1      -1.729  -2.107  -2.498  1.00  0.00           H  
HETATM   68  H36 UNL     1      -3.845  -1.032  -2.896  1.00  0.00           H  
HETATM   69  H37 UNL     1      -3.955  -2.358  -1.729  1.00  0.00           H  
HETATM   70  H38 UNL     1      -4.194  -0.704   0.163  1.00  0.00           H  
HETATM   71  H39 UNL     1      -4.229   0.632  -1.026  1.00  0.00           H  
HETATM   72  H40 UNL     1      -8.319  -0.907  -1.840  1.00  0.00           H  
HETATM   73  H41 UNL     1      -9.879   1.010  -1.523  1.00  0.00           H  
HETATM   74  H42 UNL     1      -8.756   1.805  -0.432  1.00  0.00           H  
HETATM   75  H43 UNL     1      -8.851  -2.036   0.039  1.00  0.00           H  
HETATM   76  H44 UNL     1     -10.101  -0.869  -0.324  1.00  0.00           H  
HETATM   77  H45 UNL     1     -10.180   1.058   2.528  1.00  0.00           H  
HETATM   78  H46 UNL     1     -11.176  -0.286   1.939  1.00  0.00           H  
HETATM   79  H47 UNL     1     -10.642   0.906   0.744  1.00  0.00           H  
HETATM   80  H48 UNL     1      -9.757  -1.250   3.230  1.00  0.00           H  
HETATM   81  H49 UNL     1      -8.285  -1.998   2.571  1.00  0.00           H  
HETATM   82  H50 UNL     1      -9.943  -2.352   1.838  1.00  0.00           H  
HETATM   83  H51 UNL     1      -7.979   0.170   3.084  1.00  0.00           H  
HETATM   84  H52 UNL     1      -7.021   0.027   1.623  1.00  0.00           H  
HETATM   85  H53 UNL     1      -8.116   1.404   1.837  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   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18   66   67
CONECT   18   19   68   69
CONECT   19   20   70   71
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   28   72
CONECT   24   25   73   74
CONECT   25   26   26   27
CONECT   28   29   75   76
CONECT   29   30   31   32
CONECT   30   77   78   79
CONECT   31   80   81   82
CONECT   32   83   84   85
END
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SMILES for HMDB0006460 (Arachidyl carnitine)

CCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
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INCHI for HMDB0006460 (Arachidyl carnitine)

InChI=1S/C27H53NO4/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/h25H,5-24H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(Icosanoyloxy)-4-(trimethylammonio)butanoateChEBI
ArachidoylcarnitineChEBI
EicosanoylcarnitineChEBI
IcosanoylcarnitineChEBI
O-ArachidoylcarnitineChEBI
O-EicosanoylcarnitineChEBI
3-(Icosanoyloxy)-4-(trimethylammonio)butanoic acidGenerator
O-IcosanoylcarnitineChEBI, HMDB
Chemical FormulaC27H53NO4
Average Molecular Weight455.714
Monoisotopic Molecular Weight455.397459189
IUPAC Name3-(icosanoyloxy)-4-(trimethylazaniumyl)butanoate
Traditional Namearachidyl carnitine
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
InChI Identifier
InChI=1S/C27H53NO4/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/h25H,5-24H2,1-4H3
InChI KeySVJLJQBGUITFLI-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentAcyl 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.3e-06 g/LALOGPS
logP3.37ALOGPS
logP3.81ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity155.48 m³·mol⁻¹ChemAxon
Polarizability58.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+220.75730932474
DeepCCS[M-H]-216.73830932474
DeepCCS[M-2H]-253.2830932474
DeepCCS[M+Na]+229.57330932474
AllCCS[M+H]+235.232859911
AllCCS[M+H-H2O]+233.632859911
AllCCS[M+NH4]+236.632859911
AllCCS[M+Na]+237.032859911
AllCCS[M-H]-223.532859911
AllCCS[M+Na-2H]-225.732859911
AllCCS[M+HCOO]-228.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.10.56 minutes32390414
Predicted by Siyang on May 30, 202225.2686 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.35 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid59.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3387.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid394.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid294.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid222.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid736.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1140.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1042.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)531.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2710.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid697.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2580.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid702.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid567.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate394.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA232.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Arachidyl carnitineCCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C3328.0Standard polar33892256
Arachidyl carnitineCCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C2858.0Standard non polar33892256
Arachidyl carnitineCCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C3106.0Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
  • Mitochondria
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023920
KNApSAcK IDNot Available
Chemspider ID28639199
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2614347
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477833
PDB IDNot Available
ChEBI ID73100
Food Biomarker OntologyNot Available
VMH IDARACHCRN
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]