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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-11-30 15:52:47 UTC

Update Date

2020-02-26 21:38:28 UTC

HMDB ID

HMDB0013314

Secondary Accession Numbers

HMDB13314

Metabolite Identification

Common Name

Tricosanoylglycine

Description

Tricosanoylglycine is an acylglycine with C-23 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          

 29 28  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  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
M  END

HMDB0013314
     RDKit          3D
Tricosanoylglycine
 78 77  0  0  0  0  0  0  0  0999 V2000
  -11.2714    0.0255   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8775    0.3487   -2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9536    0.1266   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4468    1.0508    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8373    1.0788    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4501    1.4567    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    0.6011    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    1.1416    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    0.2760    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    0.7891    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    0.0122    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.4153    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -2.3321    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464   -2.2264    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -1.0592    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.2496    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -2.4319    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -2.3717   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650   -1.1693   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -1.1733   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110    0.0556   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2313   -0.0309   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    1.1057   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502    2.0085   -2.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4136    1.1746   -1.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2470    2.2698   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6105    2.1046   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9434    1.1359   -0.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5701    3.0752   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8324    0.9501   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7822   -0.4906   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3258   -0.6964   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8227    1.3846   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5700   -0.3264   -2.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0306   -0.9420   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567    0.2948   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5445    0.8052    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4061    2.1072   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611    0.0425    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336    1.7460    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2107    1.4765    2.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2780    2.5402    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946   -0.4590    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3252    0.7603    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    1.1943    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    2.1592    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    0.4610   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414   -0.7857    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    0.7412    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    1.8463    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.0789   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    0.6040    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -1.5420    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -1.8119    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -3.3802    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -2.4397   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -3.1477    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -2.4078    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -0.1382    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -0.8937   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -0.3253    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -1.3298    2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -2.4663    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -3.4101    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -3.3016   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -2.3078   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -1.1769   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -0.2590   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -2.0478   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631   -1.0960    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    0.0742   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    0.9896   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565   -0.9794   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039   -0.1723    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8077    0.4368   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    3.2523   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224    2.3193   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4231    3.1603   -0.6374 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  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 29 78  1  0
M  END


  Mrv1652303102016522D          

 29 28  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  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
M  END
> <DATABASE_ID>
HMDB0013314

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)

> <INCHI_KEY>
RDUKYODUVJPRLK-UHFFFAOYSA-N

> <FORMULA>
C25H49NO3

> <MOLECULAR_WEIGHT>
411.6615

> <EXACT_MASS>
411.371244439

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.82943003560824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-tricosanamidoacetic acid

> <ALOGPS_LOGP>
8.82

> <JCHEM_LOGP>
8.263280193000002

> <ALOGPS_LOGS>
-6.90

> <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>
122.09409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricosanamidoacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013314
     RDKit          3D
Tricosanoylglycine
 78 77  0  0  0  0  0  0  0  0999 V2000
  -11.2714    0.0255   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8775    0.3487   -2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9536    0.1266   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4468    1.0508    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8373    1.0788    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4501    1.4567    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    0.6011    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    1.1416    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    0.2760    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    0.7891    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    0.0122    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.4153    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -2.3321    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464   -2.2264    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -1.0592    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.2496    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -2.4319    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -2.3717   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650   -1.1693   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -1.1733   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110    0.0556   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2313   -0.0309   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    1.1057   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502    2.0085   -2.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4136    1.1746   -1.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2470    2.2698   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6105    2.1046   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9434    1.1359   -0.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5701    3.0752   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8324    0.9501   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7822   -0.4906   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3258   -0.6964   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8227    1.3846   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5700   -0.3264   -2.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0306   -0.9420   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567    0.2948   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5445    0.8052    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4061    2.1072   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611    0.0425    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336    1.7460    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2107    1.4765    2.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2780    2.5402    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946   -0.4590    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3252    0.7603    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    1.1943    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    2.1592    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    0.4610   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414   -0.7857    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    0.7412    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    1.8463    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.0789   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    0.6040    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -1.5420    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -1.8119    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -3.3802    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -2.4397   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -3.1477    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -2.4078    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -0.1382    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -0.8937   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -0.3253    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -1.3298    2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -2.4663    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -3.4101    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -3.3016   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -2.3078   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -1.1769   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -0.2590   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -2.0478   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631   -1.0960    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    0.0742   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    0.9896   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565   -0.9794   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039   -0.1723    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8077    0.4368   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    3.2523   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224    2.3193   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4231    3.1603   -0.6374 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  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 29 78  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
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                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0013314
HETATM    1  C1  UNL     1     -11.271   0.026  -1.641  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.878   0.349  -2.068  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.954   0.127  -0.847  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.447   1.051   0.198  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.837   1.079   1.529  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.450   1.457   1.782  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.415   0.601   1.151  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.041   1.142   1.633  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.973   0.276   0.994  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.653   0.789   1.452  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.457   0.012   0.874  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.500  -1.415   1.265  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.459  -2.332   0.804  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.946  -2.226   1.131  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.763  -1.059   0.768  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.234  -1.250   1.203  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.881  -2.432   0.573  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.912  -2.372  -0.927  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.665  -1.169  -1.442  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.091  -1.173  -0.978  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.811   0.056  -1.521  1.00  0.00           C  
HETATM   22  C22 UNL     1       8.231  -0.031  -1.004  1.00  0.00           C  
HETATM   23  C23 UNL     1       9.064   1.106  -1.452  1.00  0.00           C  
HETATM   24  O1  UNL     1       8.550   2.009  -2.198  1.00  0.00           O  
HETATM   25  N1  UNL     1      10.414   1.175  -1.048  1.00  0.00           N  
HETATM   26  C24 UNL     1      11.247   2.270  -1.469  1.00  0.00           C  
HETATM   27  C25 UNL     1      12.611   2.105  -0.911  1.00  0.00           C  
HETATM   28  O2  UNL     1      12.943   1.136  -0.182  1.00  0.00           O  
HETATM   29  O3  UNL     1      13.570   3.075  -1.211  1.00  0.00           O  
HETATM   30  H1  UNL     1     -11.832   0.950  -1.464  1.00  0.00           H  
HETATM   31  H2  UNL     1     -11.782  -0.491  -2.492  1.00  0.00           H  
HETATM   32  H3  UNL     1     -11.326  -0.696  -0.796  1.00  0.00           H  
HETATM   33  H4  UNL     1      -9.823   1.385  -2.415  1.00  0.00           H  
HETATM   34  H5  UNL     1      -9.570  -0.326  -2.883  1.00  0.00           H  
HETATM   35  H6  UNL     1      -9.031  -0.942  -0.588  1.00  0.00           H  
HETATM   36  H7  UNL     1      -7.957   0.295  -1.255  1.00  0.00           H  
HETATM   37  H8  UNL     1     -10.545   0.805   0.334  1.00  0.00           H  
HETATM   38  H9  UNL     1      -9.406   2.107  -0.249  1.00  0.00           H  
HETATM   39  H10 UNL     1      -9.061   0.043   1.997  1.00  0.00           H  
HETATM   40  H11 UNL     1      -9.534   1.746   2.169  1.00  0.00           H  
HETATM   41  H12 UNL     1      -7.211   1.476   2.903  1.00  0.00           H  
HETATM   42  H13 UNL     1      -7.278   2.540   1.450  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.495  -0.459   1.370  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.325   0.760   0.035  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.003   1.194   2.716  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.931   2.159   1.214  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.047   0.461  -0.103  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.141  -0.786   1.153  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.540   0.741   2.566  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.471   1.846   1.183  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.484   0.079  -0.235  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.594   0.604   1.217  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.745  -1.542   2.372  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.471  -1.812   0.804  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.797  -3.380   1.139  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.619  -2.440  -0.331  1.00  0.00           H  
HETATM   57  H28 UNL     1       1.461  -3.148   0.686  1.00  0.00           H  
HETATM   58  H29 UNL     1       1.134  -2.408   2.245  1.00  0.00           H  
HETATM   59  H30 UNL     1       1.490  -0.138   1.363  1.00  0.00           H  
HETATM   60  H31 UNL     1       1.783  -0.894  -0.307  1.00  0.00           H  
HETATM   61  H32 UNL     1       3.756  -0.325   0.941  1.00  0.00           H  
HETATM   62  H33 UNL     1       3.187  -1.330   2.305  1.00  0.00           H  
HETATM   63  H34 UNL     1       4.932  -2.466   0.994  1.00  0.00           H  
HETATM   64  H35 UNL     1       3.453  -3.410   0.866  1.00  0.00           H  
HETATM   65  H36 UNL     1       4.324  -3.302  -1.373  1.00  0.00           H  
HETATM   66  H37 UNL     1       2.865  -2.308  -1.288  1.00  0.00           H  
HETATM   67  H38 UNL     1       4.652  -1.177  -2.549  1.00  0.00           H  
HETATM   68  H39 UNL     1       4.171  -0.259  -1.097  1.00  0.00           H  
HETATM   69  H40 UNL     1       6.649  -2.048  -1.387  1.00  0.00           H  
HETATM   70  H41 UNL     1       6.163  -1.096   0.126  1.00  0.00           H  
HETATM   71  H42 UNL     1       6.740   0.074  -2.612  1.00  0.00           H  
HETATM   72  H43 UNL     1       6.372   0.990  -1.087  1.00  0.00           H  
HETATM   73  H44 UNL     1       8.657  -0.979  -1.441  1.00  0.00           H  
HETATM   74  H45 UNL     1       8.204  -0.172   0.079  1.00  0.00           H  
HETATM   75  H46 UNL     1      10.808   0.437  -0.446  1.00  0.00           H  
HETATM   76  H47 UNL     1      10.872   3.252  -1.070  1.00  0.00           H  
HETATM   77  H48 UNL     1      11.322   2.319  -2.581  1.00  0.00           H  
HETATM   78  H49 UNL     1      14.423   3.160  -0.637  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   73   74
CONECT   23   24   24   25
CONECT   25   26   75
CONECT   26   27   76   77
CONECT   27   28   28   29
CONECT   29   78
END

HMDB0013314
     RDKit          3D
Tricosanoylglycine
 78 77  0  0  0  0  0  0  0  0999 V2000
  -11.2714    0.0255   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8775    0.3487   -2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9536    0.1266   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4468    1.0508    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8373    1.0788    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4501    1.4567    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    0.6011    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    1.1416    1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    0.2760    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    0.7891    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    0.0122    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.4153    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -2.3321    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464   -2.2264    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -1.0592    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.2496    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   -2.4319    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -2.3717   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650   -1.1693   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -1.1733   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110    0.0556   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2313   -0.0309   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    1.1057   -1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502    2.0085   -2.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4136    1.1746   -1.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2470    2.2698   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6105    2.1046   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9434    1.1359   -0.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5701    3.0752   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8324    0.9501   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7822   -0.4906   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3258   -0.6964   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8227    1.3846   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5700   -0.3264   -2.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0306   -0.9420   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567    0.2948   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5445    0.8052    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4061    2.1072   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611    0.0425    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336    1.7460    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2107    1.4765    2.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2780    2.5402    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946   -0.4590    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3252    0.7603    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    1.1943    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    2.1592    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    0.4610   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414   -0.7857    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    0.7412    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    1.8463    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.0789   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    0.6040    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -1.5420    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -1.8119    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -3.3802    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -2.4397   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -3.1477    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -2.4078    2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -0.1382    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833   -0.8937   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -0.3253    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -1.3298    2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -2.4663    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -3.4101    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -3.3016   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -2.3078   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -1.1769   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -0.2590   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -2.0478   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631   -1.0960    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401    0.0742   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    0.9896   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565   -0.9794   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039   -0.1723    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8077    0.4368   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    3.2523   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224    2.3193   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4231    3.1603   -0.6374 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  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 29 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acylglycine c:23	HMDB
2-[(1-Hydroxytricosylidene)amino]acetate	Generator

Chemical Formula

C₂₅H₄₉NO₃

Average Molecular Weight

411.6615

Monoisotopic Molecular Weight

411.371244439

IUPAC Name

2-tricosanamidoacetic acid

Traditional Name

tricosanamidoacetic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)

InChI Key

RDUKYODUVJPRLK-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

Cellular substructure

Membrane (HMDB: HMDB0013314)
Cell membrane (HMDB: HMDB0013314)

Source

Endogenous

Endogenous (HMDB: HMDB0013314)

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	5.1e-05 g/L	ALOGPS
logP	8.82	ALOGPS
logP	8.26	ChemAxon
logS	-6.9	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	23	ChemAxon
Refractivity	122.09 m³·mol⁻¹	ChemAxon
Polarizability	54.83 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]+	209.766	31661259
DarkChem	[M-H]-	207.136	31661259
DeepCCS	[M+H]+	205.718	30932474
DeepCCS	[M-H]-	203.168	30932474
DeepCCS	[M-2H]-	236.371	30932474
DeepCCS	[M+Na]+	212.167	30932474
AllCCS	[M+H]+	220.1	32859911
AllCCS	[M+H-H2O]+	218.1	32859911
AllCCS	[M+NH4]+	221.9	32859911
AllCCS	[M+Na]+	222.5	32859911
AllCCS	[M-H]-	206.7	32859911
AllCCS	[M+Na-2H]-	208.9	32859911
AllCCS	[M+HCOO]-	211.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	10.26 minutes	32390414
Predicted by Siyang on May 30, 2022	28.4846 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	48.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3747.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	698.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	304.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	333.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	736.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1191.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1148.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	131.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2663.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	762.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2336.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	967.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	588.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	794.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	567.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricosanoylglycine	CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O	4110.6	Standard polar	33892256
Tricosanoylglycine	CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O	3055.3	Standard non polar	33892256
Tricosanoylglycine	CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O	3284.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tricosanoylglycine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O[Si](C)(C)C	3300.5	Semi standard non polar	33892256
Tricosanoylglycine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O)[Si](C)(C)C	3327.6	Semi standard non polar	33892256
Tricosanoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3356.6	Semi standard non polar	33892256
Tricosanoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3286.4	Standard non polar	33892256
Tricosanoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3327.4	Standard polar	33892256
Tricosanoylglycine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3524.5	Semi standard non polar	33892256
Tricosanoylglycine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3575.9	Semi standard non polar	33892256
Tricosanoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3840.9	Semi standard non polar	33892256
Tricosanoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3578.3	Standard non polar	33892256
Tricosanoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3516.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tricosanoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00rl-8975000000-de4dc1fe6478a26071c6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricosanoylglycine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9331100000-2c93282b63f2004bea75	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricosanoylglycine 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 - Tricosanoylglycine 10V, Positive-QTOF	splash10-03dr-6009600000-956d5d8dd4576f94028f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoylglycine 20V, Positive-QTOF	splash10-0a6r-9105000000-937508d86d773a8e1bdd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoylglycine 40V, Positive-QTOF	splash10-056r-9322000000-daf067fff4fe2c0f9064	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoylglycine 10V, Negative-QTOF	splash10-03di-0003900000-120337a4ac14d3d74e3e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoylglycine 20V, Negative-QTOF	splash10-044i-7209600000-c8beb82efbc8e71127cc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoylglycine 40V, Negative-QTOF	splash10-0abc-9001000000-c5f6d2b7a4ce9a2df496	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoylglycine 10V, Negative-QTOF	splash10-03di-2001900000-e8df486c7c4a952f7adf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoylglycine 20V, Negative-QTOF	splash10-00di-9001100000-a3c0645084e1f99b85ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoylglycine 40V, Negative-QTOF	splash10-00di-9000000000-006ebcc0e5a29ed26e1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoylglycine 10V, Positive-QTOF	splash10-03fr-8002900000-661d71c1f5529ab52a20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoylglycine 20V, Positive-QTOF	splash10-004i-9012100000-d5f19f82a54a1404b82c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricosanoylglycine 40V, Positive-QTOF	splash10-0a6r-9000000000-8c46b66e99477dfa9b1f	2021-09-22	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

FDB029377

KNApSAcK ID

Not Available

Chemspider ID

21513294

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45357456

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

Not Available

Showing metabocard for Tricosanoylglycine (HMDB0013314)

MOL for HMDB0013314 (Tricosanoylglycine)

3D MOL for HMDB0013314 (Tricosanoylglycine)

3D SDF for HMDB0013314 (Tricosanoylglycine)

3D-SDF for HMDB0013314 (Tricosanoylglycine)

PDB for HMDB0013314 (Tricosanoylglycine)

3D PDB for HMDB0013314 (Tricosanoylglycine)

SMILES for HMDB0013314 (Tricosanoylglycine)

INCHI for HMDB0013314 (Tricosanoylglycine)

Structure for HMDB0013314 (Tricosanoylglycine)

3D Structure for HMDB0013314 (Tricosanoylglycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra