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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-11-30 15:52:43 UTC

Update Date

2020-02-26 21:38:27 UTC

HMDB ID

HMDB0013310

Secondary Accession Numbers

HMDB13310

Metabolite Identification

Common Name

Tetracosanoylglycine

Description

Tetracosanoylglycine is an acylglycine with C-24 fatty acid group as the acyl moiety. Acylglycines 1 possess a common amidoacetic acid moiety and are normally minor metabolites of fatty acids. Elevated levels of certain acylglycines appear in the urine and blood of patients with various fatty acid oxidation disorders. They are normally produced through the action of glycine N-acyltransferase which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine ↔ CoA + N-acylglycine.

Structure

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


  Mrv1652303102016522D          

 30 29  0  0  0  0            999 V2000
   14.7986  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5131  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2276  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000  -14.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -15.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0842  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -13.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434  -14.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3697  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6552  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9407  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5118  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3684  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815  -14.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670  -14.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526  -14.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  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
 22 21  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
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
M  END

HMDB0013310
     RDKit          3D
Tetracosanoylglycine
 81 80  0  0  0  0  0  0  0  0999 V2000
   -7.8274   -2.4191   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0693   -1.9132   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9608   -1.2277    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1638    0.0135    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -0.0749    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0533   -0.9521    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -1.1347    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    0.1759    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    0.1086    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -0.4921    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    0.1830   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    1.5880   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    2.0772   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    2.0387   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    2.5961   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    2.6214    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.2966    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.1911    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    0.2989   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    1.3016   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    1.3639   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    0.2344   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674   -1.1169   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793   -1.2284   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -0.2091   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964   -2.4815    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892   -2.6411    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783   -1.8495    2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381   -1.1970    2.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362   -1.8155    3.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4919   -1.6908   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384   -2.6466   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0268   -3.3929   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6668   -1.2906   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9966   -0.9772    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3306    0.4485    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5640    0.7874    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5573   -1.9242    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -1.6935    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390   -1.7495    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    0.6568    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132    0.8635    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.5376    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    1.1187    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -1.5411   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -0.7900    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -0.4671   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    0.0282   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    2.2712   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    1.9158   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    3.1739   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    1.5462   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    1.0751    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    2.8012    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    1.9229   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    3.6175   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    3.3252    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    3.1592    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    0.9440    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727    1.4344    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017   -0.7097    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.1981   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -0.7008   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    0.4874    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643    2.3445   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    1.0333   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617    1.7193   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585    2.2736   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714    0.5651   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.0912   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -1.7458   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033   -1.6576   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -3.3238   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357   -2.3016    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5809   -3.7243    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4279   -1.3422    3.7026 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
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  1 31  1  0
  1 32  1  0
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  3 36  1  0
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  4 38  1  0
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 26 78  1  0
 27 79  1  0
 27 80  1  0
 30 81  1  0
M  END


  Mrv1652303102016522D          

 30 29  0  0  0  0            999 V2000
   14.7986  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5131  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2276  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000  -14.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -15.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0842  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -13.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434  -14.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3697  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6552  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9407  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5118  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3684  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815  -14.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670  -14.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526  -14.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
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 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013310

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(28)27-24-26(29)30/h2-24H2,1H3,(H,27,28)(H,29,30)

> <INCHI_KEY>
ALGJSAHUUYIAIZ-UHFFFAOYSA-N

> <FORMULA>
C26H51NO3

> <MOLECULAR_WEIGHT>
425.688

> <EXACT_MASS>
425.386894503

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.00724319606908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-tetracosanamidoacetic acid

> <ALOGPS_LOGP>
9.06

> <JCHEM_LOGP>
8.707848858

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.99380161601848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046618031780419

> <JCHEM_PKA_STRONGEST_BASIC>
-1.678196375539362

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
126.69509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracosanamidoacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013310
     RDKit          3D
Tetracosanoylglycine
 81 80  0  0  0  0  0  0  0  0999 V2000
   -7.8274   -2.4191   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0693   -1.9132   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9608   -1.2277    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1638    0.0135    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -0.0749    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0533   -0.9521    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -1.1347    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    0.1759    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    0.1086    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -0.4921    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    0.1830   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    1.5880   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    2.0772   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    2.0387   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    2.5961   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    2.6214    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.2966    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.1911    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    0.2989   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    1.3016   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    1.3639   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    0.2344   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674   -1.1169   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793   -1.2284   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -0.2091   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964   -2.4815    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892   -2.6411    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783   -1.8495    2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381   -1.1970    2.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362   -1.8155    3.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4919   -1.6908   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384   -2.6466   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0268   -3.3929   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6668   -1.2906   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7384   -2.8293   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5662   -1.9487    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9966   -0.9772    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3306    0.4485    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5640    0.7874    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984   -0.3873   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118    0.9865    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2208   -0.5214    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5573   -1.9242    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -1.6935    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390   -1.7495    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    0.6568    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132    0.8635    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.5376    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    1.1187    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -1.5411   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -0.7900    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -0.4671   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    0.0282   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    2.2712   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    1.9158   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    3.1739   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    1.5462   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    1.0751    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    2.8012    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    1.9229   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    3.6175   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    3.3252    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    3.1592    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    0.9440    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727    1.4344    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017   -0.7097    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.1981   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -0.7008   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    0.4874    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643    2.3445   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    1.0333   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617    1.7193   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585    2.2736   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714    0.5651   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.0912   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -1.7458   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033   -1.6576   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -3.3238   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357   -2.3016    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5809   -3.7243    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4279   -1.3422    3.7026 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 30 81  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      27.624 -27.861   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.958 -27.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.292 -27.861   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.625 -27.091   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.959 -27.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.293 -27.091   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.626 -27.861   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      36.960 -27.091   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      35.626 -29.401   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      26.291 -27.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.627 -27.091   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      39.627 -25.551   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      40.961 -27.861   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      38.294 -27.861   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.957 -27.861   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.623 -27.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.289 -27.861   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.956 -27.091   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.622 -27.861   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.288 -27.091   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.955 -27.861   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.621 -27.091   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.287 -27.861   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.954 -27.091   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.620 -27.861   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.286 -27.091   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.953 -27.861   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.619 -27.091   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.285 -27.861   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.952 -27.091   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   14                                                       
CONECT    9    7                                                            
CONECT   10    1   15                                                       
CONECT   11   12   13   14                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11    8                                                       
CONECT   15   10   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   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0013310
HETATM    1  C1  UNL     1      -7.827  -2.419  -1.260  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.069  -1.913  -0.620  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.961  -1.228   0.680  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.164   0.014   0.768  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.696  -0.075   0.525  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.053  -0.952   1.575  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.582  -1.135   1.414  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.886   0.176   1.481  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.384   0.109   1.341  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.949  -0.492   0.041  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.388   0.183  -1.185  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.116   1.588  -1.478  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.731   2.077  -1.581  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.024   2.039  -0.294  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.421   2.596  -0.588  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.281   2.621   0.640  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.499   1.297   1.249  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.078   0.191   0.498  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.446   0.299  -0.081  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.673   1.302  -1.135  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.065   1.364  -1.648  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.605   0.234  -2.380  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.767  -1.117  -1.827  1.00  0.00           C  
HETATM   24  C24 UNL     1       7.579  -1.228  -0.608  1.00  0.00           C  
HETATM   25  O1  UNL     1       8.088  -0.209  -0.097  1.00  0.00           O  
HETATM   26  N1  UNL     1       7.796  -2.481   0.001  1.00  0.00           N  
HETATM   27  C25 UNL     1       8.589  -2.641   1.196  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.978  -1.849   2.284  1.00  0.00           C  
HETATM   29  O2  UNL     1       6.938  -1.197   2.061  1.00  0.00           O  
HETATM   30  O3  UNL     1       8.536  -1.816   3.549  1.00  0.00           O  
HETATM   31  H1  UNL     1      -7.492  -1.691  -2.032  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.038  -2.647  -0.542  1.00  0.00           H  
HETATM   33  H3  UNL     1      -8.027  -3.393  -1.820  1.00  0.00           H  
HETATM   34  H4  UNL     1      -9.667  -1.291  -1.348  1.00  0.00           H  
HETATM   35  H5  UNL     1      -9.738  -2.829  -0.468  1.00  0.00           H  
HETATM   36  H6  UNL     1      -8.566  -1.949   1.465  1.00  0.00           H  
HETATM   37  H7  UNL     1      -9.997  -0.977   1.072  1.00  0.00           H  
HETATM   38  H8  UNL     1      -8.331   0.448   1.796  1.00  0.00           H  
HETATM   39  H9  UNL     1      -8.564   0.787   0.049  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.398  -0.387  -0.466  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.312   0.986   0.619  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.221  -0.521   2.602  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.557  -1.924   1.586  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.421  -1.694   0.469  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.239  -1.750   2.285  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.143   0.657   2.444  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.313   0.863   0.692  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.992  -0.538   2.154  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.006   1.119   1.529  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.463  -1.541  -0.026  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.899  -0.790   0.009  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.967  -0.467  -2.047  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.505   0.028  -1.375  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.598   2.271  -0.670  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.672   1.916  -2.432  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.790   3.174  -1.920  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.147   1.546  -2.394  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.069   1.075   0.171  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.422   2.801   0.421  1.00  0.00           H  
HETATM   60  H30 UNL     1       1.845   1.923  -1.348  1.00  0.00           H  
HETATM   61  H31 UNL     1       1.327   3.617  -0.998  1.00  0.00           H  
HETATM   62  H32 UNL     1       3.113   3.325   0.611  1.00  0.00           H  
HETATM   63  H33 UNL     1       1.573   3.159   1.414  1.00  0.00           H  
HETATM   64  H34 UNL     1       1.468   0.944   1.606  1.00  0.00           H  
HETATM   65  H35 UNL     1       3.073   1.434   2.225  1.00  0.00           H  
HETATM   66  H36 UNL     1       3.102  -0.710   1.208  1.00  0.00           H  
HETATM   67  H37 UNL     1       2.351  -0.198  -0.293  1.00  0.00           H  
HETATM   68  H38 UNL     1       4.774  -0.701  -0.433  1.00  0.00           H  
HETATM   69  H39 UNL     1       5.192   0.487   0.781  1.00  0.00           H  
HETATM   70  H40 UNL     1       4.364   2.345  -0.886  1.00  0.00           H  
HETATM   71  H41 UNL     1       3.957   1.033  -1.997  1.00  0.00           H  
HETATM   72  H42 UNL     1       6.762   1.719  -0.813  1.00  0.00           H  
HETATM   73  H43 UNL     1       6.158   2.274  -2.360  1.00  0.00           H  
HETATM   74  H44 UNL     1       7.571   0.565  -2.927  1.00  0.00           H  
HETATM   75  H45 UNL     1       5.930   0.091  -3.313  1.00  0.00           H  
HETATM   76  H46 UNL     1       5.884  -1.746  -1.854  1.00  0.00           H  
HETATM   77  H47 UNL     1       7.403  -1.658  -2.686  1.00  0.00           H  
HETATM   78  H48 UNL     1       7.367  -3.324  -0.430  1.00  0.00           H  
HETATM   79  H49 UNL     1       9.636  -2.302   0.979  1.00  0.00           H  
HETATM   80  H50 UNL     1       8.581  -3.724   1.469  1.00  0.00           H  
HETATM   81  H51 UNL     1       9.428  -1.342   3.703  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   70   71
CONECT   21   22   72   73
CONECT   22   23   74   75
CONECT   23   24   76   77
CONECT   24   25   25   26
CONECT   26   27   78
CONECT   27   28   79   80
CONECT   28   29   29   30
CONECT   30   81
END

HMDB0013310
     RDKit          3D
Tetracosanoylglycine
 81 80  0  0  0  0  0  0  0  0999 V2000
   -7.8274   -2.4191   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0693   -1.9132   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9608   -1.2277    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1638    0.0135    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -0.0749    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0533   -0.9521    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -1.1347    1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    0.1759    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    0.1086    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -0.4921    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    0.1830   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    1.5880   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    2.0772   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    2.0387   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    2.5961   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    2.6214    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.2966    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.1911    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    0.2989   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    1.3016   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    1.3639   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047    0.2344   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674   -1.1169   -1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793   -1.2284   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0884   -0.2091   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964   -2.4815    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892   -2.6411    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783   -1.8495    2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381   -1.1970    2.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362   -1.8155    3.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4919   -1.6908   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384   -2.6466   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0268   -3.3929   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6668   -1.2906   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7384   -2.8293   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5662   -1.9487    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9966   -0.9772    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3306    0.4485    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5640    0.7874    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984   -0.3873   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3118    0.9865    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2208   -0.5214    2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5573   -1.9242    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -1.6935    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390   -1.7495    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    0.6568    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132    0.8635    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.5376    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    1.1187    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -1.5411   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -0.7900    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -0.4671   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    0.0282   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    2.2712   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    1.9158   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    3.1739   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    1.5462   -2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    1.0751    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    2.8012    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448    1.9229   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    3.6175   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    3.3252    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    3.1592    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    0.9440    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727    1.4344    2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017   -0.7097    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.1981   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735   -0.7008   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    0.4874    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643    2.3445   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    1.0333   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617    1.7193   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585    2.2736   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714    0.5651   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295    0.0912   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -1.7458   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033   -1.6576   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -3.3238   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357   -2.3016    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5809   -3.7243    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4279   -1.3422    3.7026 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 30 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Tetracosanamidoacetic acid	ChEBI
N-Lignoceroylglycine	ChEBI
Tetracosanamidoacetic acid	ChEBI
2-Tetracosanamidoacetate	Generator
Tetracosanamidoacetate	Generator
Acylglycine c:24	HMDB
Tetracosanoylglycine	ChEBI

Chemical Formula

C₂₆H₅₁NO₃

Average Molecular Weight

425.688

Monoisotopic Molecular Weight

425.386894503

IUPAC Name

2-tetracosanamidoacetic acid

Traditional Name

tetracosanamidoacetic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C26H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(28)27-24-26(29)30/h2-24H2,1H3,(H,27,28)(H,29,30)

InChI Key

ALGJSAHUUYIAIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0013310)

Cellular substructure

Membrane (HMDB: HMDB0013310)

Source

Endogenous

Endogenous (HMDB: HMDB0013310)

Process

Not Available

Role

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	4.1e-05 g/L	ALOGPS
logP	9.06	ALOGPS
logP	8.71	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	126.7 m³·mol⁻¹	ChemAxon
Polarizability	57.01 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
DarkChem	[M+H]+	212.69	31661259
DarkChem	[M-H]-	213.015	31661259
DeepCCS	[M+H]+	210.023	30932474
DeepCCS	[M-H]-	207.473	30932474
DeepCCS	[M-2H]-	240.676	30932474
DeepCCS	[M+Na]+	216.366	30932474
AllCCS	[M+H]+	224.7	32859911
AllCCS	[M+H-H2O]+	222.8	32859911
AllCCS	[M+NH4]+	226.4	32859911
AllCCS	[M+Na]+	226.9	32859911
AllCCS	[M-H]-	209.8	32859911
AllCCS	[M+Na-2H]-	212.2	32859911
AllCCS	[M+HCOO]-	215.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetracosanoylglycine	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O	4183.9	Standard polar	33892256
Tetracosanoylglycine	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O	3155.3	Standard non polar	33892256
Tetracosanoylglycine	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O	3387.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetracosanoylglycine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O[Si](C)(C)C	3404.8	Semi standard non polar	33892256
Tetracosanoylglycine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O)[Si](C)(C)C	3430.5	Semi standard non polar	33892256
Tetracosanoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3462.4	Semi standard non polar	33892256
Tetracosanoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3380.6	Standard non polar	33892256
Tetracosanoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3417.3	Standard polar	33892256
Tetracosanoylglycine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3622.1	Semi standard non polar	33892256
Tetracosanoylglycine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3677.8	Semi standard non polar	33892256
Tetracosanoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3947.0	Semi standard non polar	33892256
Tetracosanoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3664.6	Standard non polar	33892256
Tetracosanoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3600.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tetracosanoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kgo-8966000000-4f4f55a7c6e37b133cfa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetracosanoylglycine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9332200000-a8639b801380a4843f7e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetracosanoylglycine 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 - Tetracosanoylglycine 10V, Positive-QTOF	splash10-004i-6107900000-bd9754dc4bcc819dbe7c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoylglycine 20V, Positive-QTOF	splash10-056r-9115000000-61876d45060fd4794fc2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoylglycine 40V, Positive-QTOF	splash10-004i-9322000000-ec716d8380ed8127a760	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoylglycine 10V, Negative-QTOF	splash10-00di-0002900000-f903385d049073a521a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoylglycine 20V, Negative-QTOF	splash10-00di-7207900000-b9f88bb9b08e1a5f968d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoylglycine 40V, Negative-QTOF	splash10-05fr-9001000000-71af60c1796ab6d22cd3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoylglycine 10V, Negative-QTOF	splash10-00di-1000900000-c0f4e61261d876afbce7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoylglycine 20V, Negative-QTOF	splash10-00di-9000200000-ae7e21666f59fdc880ab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoylglycine 40V, Negative-QTOF	splash10-00di-9000000000-006ebcc0e5a29ed26e1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoylglycine 10V, Positive-QTOF	splash10-004i-7001900000-c7a847a8466805559e08	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoylglycine 20V, Positive-QTOF	splash10-004i-9002100000-f19fcc7aa1461da918af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetracosanoylglycine 40V, Positive-QTOF	splash10-0a6r-9000000000-05f4443ed38af89e8d6e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB029374

KNApSAcK ID

Not Available

Chemspider ID

30776704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481665

PDB ID

Not Available

ChEBI ID

87767

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

O'Byrne J, Hunt MC, Rai DK, Saeki M, Alexson SE: The human bile acid-CoA:amino acid N-acyltransferase functions in the conjugation of fatty acids to glycine. J Biol Chem. 2003 Sep 5;278(36):34237-44. Epub 2003 Jun 16. [PubMed:12810727 ]

Showing metabocard for Tetracosanoylglycine (HMDB0013310)

MOL for HMDB0013310 (Tetracosanoylglycine)

3D MOL for HMDB0013310 (Tetracosanoylglycine)

3D SDF for HMDB0013310 (Tetracosanoylglycine)

3D-SDF for HMDB0013310 (Tetracosanoylglycine)

PDB for HMDB0013310 (Tetracosanoylglycine)

3D PDB for HMDB0013310 (Tetracosanoylglycine)

SMILES for HMDB0013310 (Tetracosanoylglycine)

INCHI for HMDB0013310 (Tetracosanoylglycine)

Structure for HMDB0013310 (Tetracosanoylglycine)

3D Structure for HMDB0013310 (Tetracosanoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra