MiMeDB: Showing metabocard for Palmitoylglycine (MMDBc0000461)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:38:17 UTC

Update Date

2024-10-10 01:02:09 UTC

Metabolite ID

MMDBc0000461

Metabolite Identification

Common Name

Palmitoylglycine

Description

N-hexadecanoylglycine, also known as N-palmitoylglycine or elmiric acid, 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. Thus, N-hexadecanoylglycine is considered to be a fatty amide. N-hexadecanoylglycine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on N-hexadecanoylglycine.

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>
MMDBc0000461

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₈H₃₅NO₃

Average Mass

313.4754

Monoisotopic Mass

313.261693991

IUPAC Name

2-hexadecanamidoacetic acid

Traditional Name

N-palmitoyl glycine

CAS Registry Number

Not Available

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

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0076-9360000000-2a0af588dc4e37b866d1	2017-08-28	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9331000000-c159b66a279c8e8b4a24	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0229-9033000000-57403e5fe27cbe995896	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-9020000000-dbbfa21e9caffe5316c6	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fr-9100000000-ebcbf87a4ab068432d85	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1049000000-07220efdb799e121343c	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-5195000000-f6fb63d57a7f702a6206	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9110000000-9267cd745c6423e569b3	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2019000000-8de876370da2f2308c8e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9011000000-222680c92d1b99ab035c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-25e5315d765107a9843a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-7019000000-df13937db5e905605f9c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9121000000-7240db89247af4055e38	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-14e413dddfd9e3645e1b	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Palmitoylglycine (MMDBc0000461)

MOL for #<Metabolite:0x00007fb7e89ec5f8>

3D MOL for #<Metabolite:0x00007fb7e89ec5f8>

3D SDF for #<Metabolite:0x00007fb7e89ec5f8>

3D-SDF for #<Metabolite:0x00007fb7e89ec5f8>

PDB for #<Metabolite:0x00007fb7e89ec5f8>

3D PDB for #<Metabolite:0x00007fb7e89ec5f8>

SMILES for #<Metabolite:0x00007fb7e89ec5f8>

INCHI for #<Metabolite:0x00007fb7e89ec5f8>

Structure for #<Metabolite:0x00007fb7e89ec5f8>

3D Structure for #<Metabolite:0x00007fb7e89ec5f8>