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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-11-30 15:52:41 UTC

Update Date

2020-02-26 21:38:27 UTC

HMDB ID

HMDB0013308

Secondary Accession Numbers

HMDB13308

Metabolite Identification

Common Name

Stearoylglycine

Description

Stearoylglycine is an acylglycine with C-18 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

HMDB0013308
     RDKit          3D
Stearoylglycine
 63 62  0  0  0  0  0  0  0  0999 V2000
   -8.6765    2.1042    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0422    0.9237   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8626   -0.0039   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6790    0.7192   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -0.2230   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    0.4817   -1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.4624   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    0.3166   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.5200   -2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -1.0734   -1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -0.2479   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    0.7393   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    0.2300   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -0.7800   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.2783   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -2.2816    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -1.7519    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -0.5972    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755   -0.1594    0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    0.0508    3.0985 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913    1.1749    3.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8424    0.8428    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1354   -0.3068    2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8305    1.8070    2.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5658    2.5990    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0082    1.7996    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2141    2.8689   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8713    0.3409   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3388    1.2164   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5174   -0.3362    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1619   -0.8672   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834    1.1125   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019    1.5719   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307   -1.0908   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -0.6328   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    1.3751   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    0.8180   -2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -0.8516   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -1.2545   -2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    1.2992   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.5563   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.0162   -3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -1.4067   -3.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -1.7387   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -1.8356   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953    0.3190   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -0.9241    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167    1.1978    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    1.6171   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    1.0890   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -0.1487   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -0.4069    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -1.6665   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -1.8441   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -0.4786   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077   -2.6192    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -3.2049    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.4731    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -2.5204    2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -0.3074    3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    1.9773    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    1.5653    4.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086    2.5646    2.0653 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 24 63  1  0
M  END


  Mrv1652303102016522D          

 24 23  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
  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
M  END
> <DATABASE_ID>
HMDB0013308

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
UEYROBDNFIWNST-UHFFFAOYSA-N

> <FORMULA>
C20H39NO3

> <MOLECULAR_WEIGHT>
341.5286

> <EXACT_MASS>
341.292994119

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.14296491320107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-octadecanamidoacetic acid

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
6.040436868

> <ALOGPS_LOGS>
-6.10

> <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>
99.08909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-stearoyl glycine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013308
     RDKit          3D
Stearoylglycine
 63 62  0  0  0  0  0  0  0  0999 V2000
   -8.6765    2.1042    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0422    0.9237   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8626   -0.0039   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6790    0.7192   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -0.2230   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    0.4817   -1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.4624   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    0.3166   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.5200   -2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -1.0734   -1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -0.2479   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    0.7393   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    0.2300   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -0.7800   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.2783   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -2.2816    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -1.7519    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -0.5972    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755   -0.1594    0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    0.0508    3.0985 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913    1.1749    3.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8424    0.8428    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1354   -0.3068    2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8305    1.8070    2.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5658    2.5990    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0082    1.7996    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2141    2.8689   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8713    0.3409   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3388    1.2164   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5174   -0.3362    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1619   -0.8672   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834    1.1125   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019    1.5719   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307   -1.0908   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -0.6328   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    1.3751   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    0.8180   -2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -0.8516   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -1.2545   -2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    1.2992   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.5563   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.0162   -3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -1.4067   -3.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -1.7387   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -1.8356   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953    0.3190   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -0.9241    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167    1.1978    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    1.6171   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    1.0890   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -0.1487   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -0.4069    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -1.6665   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -1.8441   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -0.4786   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077   -2.6192    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -3.2049    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.4731    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -2.5204    2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -0.3074    3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    1.9773    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    1.5653    4.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086    2.5646    2.0653 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 24 63  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
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                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0013308
HETATM    1  C1  UNL     1      -8.677   2.104   0.346  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.042   0.924  -0.509  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.863  -0.004  -0.617  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.679   0.719  -1.246  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.498  -0.223  -1.347  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.314   0.482  -1.971  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.116  -0.462  -2.073  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.978   0.317  -2.700  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.738  -0.520  -2.846  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.170  -1.073  -1.616  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.285  -0.248  -0.524  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.355   0.739  -0.672  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.699   0.230  -1.098  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.263  -0.780  -0.117  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.619  -1.278  -0.565  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.198  -2.282   0.388  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.395  -1.752   1.779  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.315  -0.597   1.859  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.875  -0.159   0.831  1.00  0.00           O  
HETATM   20  N1  UNL     1       6.593   0.051   3.099  1.00  0.00           N  
HETATM   21  C19 UNL     1       7.491   1.175   3.182  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.842   0.843   2.727  1.00  0.00           C  
HETATM   23  O2  UNL     1       9.135  -0.307   2.322  1.00  0.00           O  
HETATM   24  O3  UNL     1       9.830   1.807   2.738  1.00  0.00           O  
HETATM   25  H1  UNL     1      -9.566   2.599   0.801  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.008   1.800   1.173  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.214   2.869  -0.321  1.00  0.00           H  
HETATM   28  H4  UNL     1      -9.871   0.341  -0.048  1.00  0.00           H  
HETATM   29  H5  UNL     1      -9.339   1.216  -1.539  1.00  0.00           H  
HETATM   30  H6  UNL     1      -7.517  -0.336   0.392  1.00  0.00           H  
HETATM   31  H7  UNL     1      -8.162  -0.867  -1.226  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.983   1.112  -2.229  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.402   1.572  -0.606  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.831  -1.091  -1.976  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.265  -0.633  -0.355  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.093   1.375  -1.375  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.641   0.818  -2.974  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.859  -0.852  -1.076  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.405  -1.255  -2.793  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.808   1.299  -2.229  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.325   0.556  -3.740  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.038   0.016  -3.508  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.062  -1.407  -3.469  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.686  -1.739  -1.956  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.904  -1.836  -1.217  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.595   0.319  -0.084  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.561  -0.924   0.345  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.517   1.198   0.354  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.118   1.617  -1.307  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.406   1.089  -1.092  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.729  -0.149  -2.140  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.288  -0.407   0.903  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.570  -1.666  -0.152  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.426  -1.844  -1.527  1.00  0.00           H  
HETATM   55  H31 UNL     1       5.310  -0.479  -0.853  1.00  0.00           H  
HETATM   56  H32 UNL     1       6.208  -2.619   0.032  1.00  0.00           H  
HETATM   57  H33 UNL     1       4.592  -3.205   0.444  1.00  0.00           H  
HETATM   58  H34 UNL     1       4.396  -1.473   2.227  1.00  0.00           H  
HETATM   59  H35 UNL     1       5.797  -2.520   2.468  1.00  0.00           H  
HETATM   60  H36 UNL     1       6.127  -0.307   3.938  1.00  0.00           H  
HETATM   61  H37 UNL     1       7.066   1.977   2.529  1.00  0.00           H  
HETATM   62  H38 UNL     1       7.463   1.565   4.212  1.00  0.00           H  
HETATM   63  H39 UNL     1       9.809   2.565   2.065  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   19   20
CONECT   20   21   60
CONECT   21   22   61   62
CONECT   22   23   23   24
CONECT   24   63
END

HMDB0013308
     RDKit          3D
Stearoylglycine
 63 62  0  0  0  0  0  0  0  0999 V2000
   -8.6765    2.1042    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0422    0.9237   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8626   -0.0039   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6790    0.7192   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -0.2230   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    0.4817   -1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.4624   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    0.3166   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.5200   -2.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -1.0734   -1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -0.2479   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    0.7393   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    0.2300   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -0.7800   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.2783   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -2.2816    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -1.7519    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -0.5972    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755   -0.1594    0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929    0.0508    3.0985 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913    1.1749    3.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8424    0.8428    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1354   -0.3068    2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8305    1.8070    2.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5658    2.5990    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0082    1.7996    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2141    2.8689   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8713    0.3409   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3388    1.2164   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5174   -0.3362    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1619   -0.8672   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834    1.1125   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019    1.5719   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307   -1.0908   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -0.6328   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    1.3751   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    0.8180   -2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -0.8516   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050   -1.2545   -2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    1.2992   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.5563   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.0162   -3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -1.4067   -3.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -1.7387   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -1.8356   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953    0.3190   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -0.9241    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167    1.1978    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    1.6171   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    1.0890   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -0.1487   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -0.4069    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -1.6665   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -1.8441   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096   -0.4786   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077   -2.6192    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -3.2049    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.4731    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -2.5204    2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266   -0.3074    3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    1.9773    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    1.5653    4.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086    2.5646    2.0653 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 24 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Octadecanoylamino)acetic acid	ChEBI
2-Stearamidoacetic acid	ChEBI
Glycine stearamide	ChEBI
N-(Carboxymethyl)octadecanamide	ChEBI
N-Octadecanoyl-glycine	ChEBI
N-Stearoyl glycine	ChEBI
N-Stearoylglycine	ChEBI
Octadecanoylglycine	ChEBI
(Octadecanoylamino)acetate	Generator
2-Stearamidoacetate	Generator
Acylglycine c:18	HMDB
Stearoylglycine	ChEBI
Glycine steatamide	MeSH

Chemical Formula

C₂₀H₃₉NO₃

Average Molecular Weight

341.5286

Monoisotopic Molecular Weight

341.292994119

IUPAC Name

2-octadecanamidoacetic acid

Traditional Name

N-stearoyl glycine

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)

InChI Key

UEYROBDNFIWNST-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

N-acyl amines (LMFA08020077 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0013308)

Cellular substructure

Membrane (HMDB: HMDB0013308)

Source

Endogenous

Endogenous (HMDB: HMDB0013308)

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	0.00027 g/L	ALOGPS
logP	7.1	ALOGPS
logP	6.04	ChemAxon
logS	-6.1	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	18	ChemAxon
Refractivity	99.09 m³·mol⁻¹	ChemAxon
Polarizability	44.14 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]+	189.988	31661259
DarkChem	[M-H]-	187.504	31661259
DeepCCS	[M+H]+	186.848	30932474
DeepCCS	[M-H]-	183.395	30932474
DeepCCS	[M-2H]-	219.155	30932474
DeepCCS	[M+Na]+	195.446	30932474
AllCCS	[M+H]+	195.6	32859911
AllCCS	[M+H-H2O]+	193.1	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.6	32859911
AllCCS	[M-H]-	190.8	32859911
AllCCS	[M+Na-2H]-	192.1	32859911
AllCCS	[M+HCOO]-	193.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stearoylglycine	CCCCCCCCCCCCCCCCCC(=O)NCC(O)=O	3723.9	Standard polar	33892256
Stearoylglycine	CCCCCCCCCCCCCCCCCC(=O)NCC(O)=O	2569.9	Standard non polar	33892256
Stearoylglycine	CCCCCCCCCCCCCCCCCC(=O)NCC(O)=O	2783.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stearoylglycine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O[Si](C)(C)C	2790.7	Semi standard non polar	33892256
Stearoylglycine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O)[Si](C)(C)C	2812.4	Semi standard non polar	33892256
Stearoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2832.1	Semi standard non polar	33892256
Stearoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2814.6	Standard non polar	33892256
Stearoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2879.6	Standard polar	33892256
Stearoylglycine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3031.9	Semi standard non polar	33892256
Stearoylglycine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3058.5	Semi standard non polar	33892256
Stearoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3316.2	Semi standard non polar	33892256
Stearoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3143.0	Standard non polar	33892256
Stearoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3095.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Stearoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bc-7790000000-f9271455a1d2be0b6898	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stearoylglycine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9330000000-6fe86f425d73c0c7ef48	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stearoylglycine 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 - Stearoylglycine 10V, Positive-QTOF	splash10-0006-6069000000-373e06cd2e1c6a512955	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoylglycine 20V, Positive-QTOF	splash10-056r-9130000000-ad46ac9c9b94fc19de47	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoylglycine 40V, Positive-QTOF	splash10-056r-9510000000-18f5c6a26b9bcf24bc0c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoylglycine 10V, Negative-QTOF	splash10-0006-0019000000-2e4dfe2552a24cff4882	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoylglycine 20V, Negative-QTOF	splash10-00dl-6279000000-f87a0cdcc029b78ad645	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoylglycine 40V, Negative-QTOF	splash10-05fu-9010000000-69da15c9828d8b482d65	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoylglycine 10V, Negative-QTOF	splash10-0006-1009000000-bf3b370e0397a7039a16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoylglycine 20V, Negative-QTOF	splash10-00di-9002000000-9d890a14b9a9b22f4dd5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoylglycine 40V, Negative-QTOF	splash10-00di-9000000000-006ebcc0e5a29ed26e1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoylglycine 10V, Positive-QTOF	splash10-002f-6009000000-2accfe2094d8ea8d99da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoylglycine 20V, Positive-QTOF	splash10-004i-9121000000-add95bf887a0bd7376b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearoylglycine 40V, Positive-QTOF	splash10-0a4l-9000000000-6288a50531bee4f000b4	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

FDB029373

KNApSAcK ID

Not Available

Chemspider ID

85785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95070

PDB ID

Not Available

ChEBI ID

136623

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 Stearoylglycine (HMDB0013308)

MOL for HMDB0013308 (Stearoylglycine)

3D MOL for HMDB0013308 (Stearoylglycine)

3D SDF for HMDB0013308 (Stearoylglycine)

3D-SDF for HMDB0013308 (Stearoylglycine)

PDB for HMDB0013308 (Stearoylglycine)

3D PDB for HMDB0013308 (Stearoylglycine)

SMILES for HMDB0013308 (Stearoylglycine)

INCHI for HMDB0013308 (Stearoylglycine)

Structure for HMDB0013308 (Stearoylglycine)

3D Structure for HMDB0013308 (Stearoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra