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

2022-08-31 06:06:58 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

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

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

Cellular Locations

Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	2	Human feces; Human stool; Human ; Human urine; Human sputum	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Actinobacteria	1	Human vaginal fluid; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0013034

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

References

Synthesis Reference

Not Available

General References

Showing metabocard for Palmitoylglycine (MMDBc0000461)

MOL for #<Metabolite:0x00007fd0ab2234f8>

3D MOL for #<Metabolite:0x00007fd0ab2234f8>

3D SDF for #<Metabolite:0x00007fd0ab2234f8>

3D-SDF for #<Metabolite:0x00007fd0ab2234f8>

PDB for #<Metabolite:0x00007fd0ab2234f8>

3D PDB for #<Metabolite:0x00007fd0ab2234f8>

SMILES for #<Metabolite:0x00007fd0ab2234f8>

INCHI for #<Metabolite:0x00007fd0ab2234f8>

Structure for #<Metabolite:0x00007fd0ab2234f8>

3D Structure for #<Metabolite:0x00007fd0ab2234f8>