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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-07-25 00:12:02 UTC

Update Date

2021-10-13 05:37:42 UTC

HMDB ID

HMDB0013034

Secondary Accession Numbers

HMDB13034

Metabolite Identification

Common Name

Palmitoylglycine

Description

Palmitoylglycine is an acylglycine with C-16 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

HMDB0013034
     RDKit          3D
Palmitoylglycine
 57 56  0  0  0  0  0  0  0  0999 V2000
   -6.1637   -1.6742   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9201   -0.3677   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    0.6870   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512    0.2512    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7819    1.2542    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    1.5944    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457    0.3857    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141    0.8582    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -0.2732    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    0.1214    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.6898   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    1.1903   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096    0.4275   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.1073    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.8790    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.0702   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    1.1649   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006   -0.6961   -1.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    0.1021   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -0.7772   -1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3657   -2.0279   -1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5019   -0.2043   -2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111   -2.1469   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191   -1.5036   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -2.3711   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9551   -0.5707   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365   -0.0286   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699    0.8268   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9110    1.6188   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4066    0.0739    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -0.6850    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3994    2.1726    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071    0.8083    2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.3035    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    2.0898    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   -0.4367    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -0.0002    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    1.6845    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    1.3161    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -0.6779    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -1.0605    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -0.8170    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    0.8304    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    1.5734   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -0.0047   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    1.7072   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    2.1346   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    1.1457   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.3557   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -0.7677    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    0.7494    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967   -1.3455    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -1.7287   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098   -1.7150   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6058    0.9104   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    0.5368   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8361    0.6740   -2.2082 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
M  END

140
  Mrv1652303102016492D          

 22 21  0  0  0  0            999 V2000
   -6.6111    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3256   -0.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6111    1.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    0.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -1.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8213    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013034

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)

> <INCHI_KEY>
KVTFEOAKFFQCCX-UHFFFAOYSA-N

> <FORMULA>
C18H35NO3

> <MOLECULAR_WEIGHT>
313.4754

> <EXACT_MASS>
313.261693991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94220924860111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexadecanamidoacetic acid

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
5.151299538

> <ALOGPS_LOGS>
-5.65

> <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>
-1.678196375539359

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
89.88709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-palmitoyl glycine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013034
     RDKit          3D
Palmitoylglycine
 57 56  0  0  0  0  0  0  0  0999 V2000
   -6.1637   -1.6742   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9201   -0.3677   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    0.6870   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512    0.2512    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7819    1.2542    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    1.5944    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457    0.3857    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141    0.8582    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -0.2732    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    0.1214    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.6898   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    1.1903   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096    0.4275   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.1073    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.8790    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.0702   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    1.1649   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006   -0.6961   -1.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    0.1021   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -0.7772   -1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3657   -2.0279   -1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5019   -0.2043   -2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111   -2.1469   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191   -1.5036   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -2.3711   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9551   -0.5707   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365   -0.0286   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699    0.8268   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9110    1.6188   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4066    0.0739    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -0.6850    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3994    2.1726    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071    0.8083    2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.3035    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    2.0898    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   -0.4367    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -0.0002    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    1.6845    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    1.3161    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -0.6779    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -1.0605    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -0.8170    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    0.8304    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    1.5734   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -0.0047   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    1.7072   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    2.1346   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    1.1457   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.3557   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -0.7677    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    0.7494    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967   -1.3455    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -1.7287   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098   -1.7150   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6058    0.9104   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    0.5368   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8361    0.6740   -2.2082 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 140                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0     -12.341   0.335   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -13.674  -0.435   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0     -12.341   1.876   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -11.007  -0.435   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -9.673   0.335   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -8.339  -0.435   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.339  -1.975   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.006   0.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.672  -0.435   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.338   0.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.004  -0.435   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.671   0.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.337  -0.435   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.997   0.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.331  -0.435   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.664   0.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.998  -0.435   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.332   0.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.666  -0.435   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.000   0.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.333  -0.435   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.667   0.335   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0013034
HETATM    1  C1  UNL     1      -6.164  -1.674  -1.276  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.920  -0.368  -1.352  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.333   0.687  -0.456  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.351   0.251   0.981  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.782   1.254   1.922  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.339   1.594   1.635  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.446   0.386   1.725  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.014   0.858   1.415  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.056  -0.273   1.480  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.408   0.121   1.212  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.554   0.690  -0.121  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.792   1.190  -0.677  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.010   0.427  -0.905  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.653  -0.107   0.319  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.950  -0.879   0.021  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.003  -0.070  -0.587  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.890   1.165  -0.748  1.00  0.00           O  
HETATM   18  N1  UNL     1       7.201  -0.696  -1.012  1.00  0.00           N  
HETATM   19  C17 UNL     1       8.248   0.102  -1.616  1.00  0.00           C  
HETATM   20  C18 UNL     1       9.399  -0.777  -1.977  1.00  0.00           C  
HETATM   21  O2  UNL     1       9.366  -2.028  -1.748  1.00  0.00           O  
HETATM   22  O3  UNL     1      10.502  -0.204  -2.567  1.00  0.00           O  
HETATM   23  H1  UNL     1      -6.211  -2.147  -0.296  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.119  -1.504  -1.646  1.00  0.00           H  
HETATM   25  H3  UNL     1      -6.623  -2.371  -2.006  1.00  0.00           H  
HETATM   26  H4  UNL     1      -7.955  -0.571  -0.981  1.00  0.00           H  
HETATM   27  H5  UNL     1      -6.937  -0.029  -2.407  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.270   0.827  -0.782  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.911   1.619  -0.624  1.00  0.00           H  
HETATM   30  H8  UNL     1      -7.407   0.074   1.260  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.763  -0.685   1.058  1.00  0.00           H  
HETATM   32  H10 UNL     1      -6.399   2.173   1.988  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.807   0.808   2.948  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.009   2.304   2.422  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.197   2.090   0.666  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.738  -0.437   1.059  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.455  -0.000   2.762  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.758   1.684   2.105  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.022   1.316   0.382  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.087  -0.678   2.532  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.360  -1.060   0.767  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.952  -0.817   1.449  1.00  0.00           H  
HETATM   43  H21 UNL     1       0.651   0.830   2.040  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.188   1.573  -0.168  1.00  0.00           H  
HETATM   45  H23 UNL     1       0.062  -0.005  -0.894  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.549   1.707  -1.686  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.130   2.135  -0.091  1.00  0.00           H  
HETATM   48  H26 UNL     1       3.754   1.146  -1.385  1.00  0.00           H  
HETATM   49  H27 UNL     1       2.918  -0.356  -1.714  1.00  0.00           H  
HETATM   50  H28 UNL     1       3.039  -0.768   0.940  1.00  0.00           H  
HETATM   51  H29 UNL     1       4.026   0.749   0.965  1.00  0.00           H  
HETATM   52  H30 UNL     1       5.297  -1.346   0.963  1.00  0.00           H  
HETATM   53  H31 UNL     1       4.641  -1.729  -0.636  1.00  0.00           H  
HETATM   54  H32 UNL     1       7.310  -1.715  -0.886  1.00  0.00           H  
HETATM   55  H33 UNL     1       8.606   0.910  -0.974  1.00  0.00           H  
HETATM   56  H34 UNL     1       7.874   0.537  -2.587  1.00  0.00           H  
HETATM   57  H35 UNL     1      10.836   0.674  -2.208  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   17   18
CONECT   18   19   54
CONECT   19   20   55   56
CONECT   20   21   21   22
CONECT   22   57
END

HMDB0013034
     RDKit          3D
Palmitoylglycine
 57 56  0  0  0  0  0  0  0  0999 V2000
   -6.1637   -1.6742   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9201   -0.3677   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    0.6870   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512    0.2512    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7819    1.2542    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    1.5944    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457    0.3857    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141    0.8582    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -0.2732    1.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    0.1214    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.6898   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    1.1903   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096    0.4275   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -0.1073    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.8790    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.0702   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    1.1649   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006   -0.6961   -1.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    0.1021   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -0.7772   -1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3657   -2.0279   -1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5019   -0.2043   -2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111   -2.1469   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191   -1.5036   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -2.3711   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9551   -0.5707   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365   -0.0286   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699    0.8268   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9110    1.6188   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4066    0.0739    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -0.6850    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3994    2.1726    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071    0.8083    2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    2.3035    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    2.0898    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   -0.4367    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -0.0002    2.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    1.6845    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    1.3161    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -0.6779    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -1.0605    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -0.8170    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    0.8304    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    1.5734   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -0.0047   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    1.7072   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    2.1346   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    1.1457   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -0.3557   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -0.7677    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    0.7494    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967   -1.3455    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -1.7287   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098   -1.7150   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6058    0.9104   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    0.5368   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8361    0.6740   -2.2082 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 22 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Hexadecanoylamino)acetic acid	ChEBI
2-Hexadecanamidoacetic acid	ChEBI
Elmiric acid	ChEBI
Hexadecanoylglycine	ChEBI
N-Palmitoylglycine	ChEBI
Palmitoylglycine	ChEBI
2-(Hexadecanoylamino)acetate	Generator
2-Hexadecanamidoacetate	Generator
Elmirate	Generator
N-Ethanoyl-hexadecanamide	ChEMBL, HMDB
Glycine stearamide	HMDB
Glycine steatamide	HMDB
N-(1-Oxooctadecyl)-glycine	HMDB
N-(Carboxymethyl)octadecanamide	HMDB
N-Stearoylglycine	HMDB
N-Palmitoyl glycine	MeSH, HMDB

Chemical Formula

C₁₈H₃₅NO₃

Average Molecular Weight

313.4754

Monoisotopic Molecular Weight

313.261693991

IUPAC Name

2-hexadecanamidoacetic acid

Traditional Name

N-palmitoyl glycine

CAS Registry Number

158305-64-7

SMILES

CCCCCCCCCCCCCCCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)

InChI Key

KVTFEOAKFFQCCX-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 (LMFA08020079 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0013034)

Excreta

Biofluid or Excreta

Feces (PMID: 27543620)

Cellular substructure

Membrane (HMDB: HMDB0013034)

Source

Endogenous

Endogenous (HMDB: HMDB0013034)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0013034)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	491.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.030 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00071 g/L	ALOGPS
logP	6.18	ALOGPS
logP	5.15	ChemAxon
logS	-5.6	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	16	ChemAxon
Refractivity	89.89 m³·mol⁻¹	ChemAxon
Polarizability	39.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	181.513	31661259
DarkChem	[M-H]-	181.247	31661259
DeepCCS	[M+H]+	179.975	30932474
DeepCCS	[M-H]-	175.956	30932474
DeepCCS	[M-2H]-	212.858	30932474
DeepCCS	[M+Na]+	188.83	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	182.9	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Palmitoylglycine	CCCCCCCCCCCCCCCC(=O)NCC(O)=O	3529.8	Standard polar	33892256
Palmitoylglycine	CCCCCCCCCCCCCCCC(=O)NCC(O)=O	2376.2	Standard non polar	33892256
Palmitoylglycine	CCCCCCCCCCCCCCCC(=O)NCC(O)=O	2586.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Palmitoylglycine,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NCC(=O)O[Si](C)(C)C	2592.7	Semi standard non polar	33892256
Palmitoylglycine,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(CC(=O)O)[Si](C)(C)C	2607.4	Semi standard non polar	33892256
Palmitoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2626.7	Semi standard non polar	33892256
Palmitoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2626.1	Standard non polar	33892256
Palmitoylglycine,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2700.8	Standard polar	33892256
Palmitoylglycine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2832.4	Semi standard non polar	33892256
Palmitoylglycine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2852.4	Semi standard non polar	33892256
Palmitoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3109.3	Semi standard non polar	33892256
Palmitoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2968.1	Standard non polar	33892256
Palmitoylglycine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2927.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0076-9360000000-2a0af588dc4e37b866d1	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoylglycine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9331000000-c159b66a279c8e8b4a24	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoylglycine 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 - Palmitoylglycine 10V, Positive-QTOF	splash10-0229-9033000000-57403e5fe27cbe995896	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylglycine 20V, Positive-QTOF	splash10-00fr-9020000000-dbbfa21e9caffe5316c6	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylglycine 40V, Positive-QTOF	splash10-00fr-9100000000-ebcbf87a4ab068432d85	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylglycine 10V, Negative-QTOF	splash10-03di-1049000000-07220efdb799e121343c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylglycine 20V, Negative-QTOF	splash10-03di-5195000000-f6fb63d57a7f702a6206	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylglycine 40V, Negative-QTOF	splash10-05fu-9110000000-9267cd745c6423e569b3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylglycine 10V, Negative-QTOF	splash10-03di-2019000000-8de876370da2f2308c8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylglycine 20V, Negative-QTOF	splash10-00di-9011000000-222680c92d1b99ab035c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylglycine 40V, Negative-QTOF	splash10-00di-9000000000-25e5315d765107a9843a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylglycine 10V, Positive-QTOF	splash10-03fr-7019000000-df13937db5e905605f9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylglycine 20V, Positive-QTOF	splash10-004i-9121000000-7240db89247af4055e38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylglycine 40V, Positive-QTOF	splash10-0a4i-9000000000-14e413dddfd9e3645e1b	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03440

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029260

KNApSAcK ID

Not Available

Chemspider ID

133100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

151008

PDB ID

Not Available

ChEBI ID

39540

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1684351

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Palmitoylglycine (HMDB0013034)

MOL for HMDB0013034 (Palmitoylglycine)

3D MOL for HMDB0013034 (Palmitoylglycine)

3D SDF for HMDB0013034 (Palmitoylglycine)

3D-SDF for HMDB0013034 (Palmitoylglycine)

PDB for HMDB0013034 (Palmitoylglycine)

3D PDB for HMDB0013034 (Palmitoylglycine)

SMILES for HMDB0013034 (Palmitoylglycine)

INCHI for HMDB0013034 (Palmitoylglycine)

Structure for HMDB0013034 (Palmitoylglycine)

3D Structure for HMDB0013034 (Palmitoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra