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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-11-30 15:52:36 UTC

Update Date

2022-03-07 02:51:29 UTC

HMDB ID

HMDB0013303

Secondary Accession Numbers

HMDB13303

Metabolite Identification

Common Name

Pristanoylglycine

Description

Pristanoylglycine is an acylglycine with Pristanoic acid 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

HMDB0013303
     RDKit          3D
Pristanoylglycine
 66 65  0  0  0  0  0  0  0  0999 V2000
    7.3706    2.1623    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    1.5101    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010    1.9253   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    0.0161    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189   -0.6818   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.3202   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -0.6504    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -2.1374    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.2037    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -0.8526    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -0.3881    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -1.0767   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -2.5803   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.5954   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -0.8364    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447   -0.4758    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879    0.9225    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    1.5519   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2698    0.9419    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125    1.5779    1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920    0.1798   -0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5341    0.1203    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1374    1.4692   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3822    2.4467   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4917    1.6809    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759    3.1020    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3616    2.3386    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    1.4804    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    1.7827    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980    2.7870   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    1.1084   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.2057   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449   -0.2523    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653   -0.2625    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -1.7747   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -0.4578   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    0.7423   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -0.8904   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -0.1507    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961   -2.4230    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -2.4523    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -2.6511    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -0.5112    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.9089    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -0.5491   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -1.9426    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.5666    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    0.7058    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -0.8168   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -2.9563    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -2.9688   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -2.9910   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    0.4624   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -1.2435   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -1.9483    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -0.4025    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -1.1043    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6761   -0.7878    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716    1.5875    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831    0.7918   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    2.2844   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    2.2118   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6840   -0.3777   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0010   -0.5228   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8423   -0.2899    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1365    1.0881    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 25 66  1  0
M  END

  Mrv0541 02251208202D          

 25 24  0  0  0  0            999 V2000
   10.2476   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3875   -6.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0978   -6.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674   -6.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8078   -6.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -6.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3977   -6.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5375   -6.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175   -6.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6777   -6.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573   -6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5178   -6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573   -7.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5178   -7.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373   -6.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2379   -6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175   -7.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6777   -7.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9584   -6.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2257   -5.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6666   -6.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3871   -6.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0953   -6.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3993   -7.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  1  0  0  0  0
  8  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  5  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013303

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H41NO3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)21(25)22-15-20(23)24/h16-19H,6-15H2,1-5H3,(H,22,25)(H,23,24)

> <INCHI_KEY>
ILSMDNVBZYGMDG-UHFFFAOYSA-N

> <FORMULA>
C21H41NO3

> <MOLECULAR_WEIGHT>
355.5551

> <EXACT_MASS>
355.308644183

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.1371561004925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,6,10,14-tetramethylpentadecanamido)acetic acid

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
6.110774440333333

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.041668734181663

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9610896453756084

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7152374109234388

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
103.50639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,6,10,14-tetramethylpentadecanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013303
     RDKit          3D
Pristanoylglycine
 66 65  0  0  0  0  0  0  0  0999 V2000
    7.3706    2.1623    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    1.5101    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010    1.9253   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    0.0161    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189   -0.6818   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.3202   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -0.6504    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -2.1374    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.2037    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -0.8526    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -0.3881    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -1.0767   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -2.5803   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.5954   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -0.8364    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447   -0.4758    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879    0.9225    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    1.5519   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2698    0.9419    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125    1.5779    1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920    0.1798   -0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5341    0.1203    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1374    1.4692   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3822    2.4467   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4917    1.6809    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759    3.1020    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3616    2.3386    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    1.4804    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    1.7827    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980    2.7870   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    1.1084   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.2057   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449   -0.2523    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653   -0.2625    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -1.7747   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -0.4578   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    0.7423   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -0.8904   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -0.1507    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961   -2.4230    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -2.4523    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -2.6511    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -0.5112    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.9089    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -0.5491   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -1.9426    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.5666    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    0.7058    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -0.8168   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -2.9563    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -2.9688   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -2.9910   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    0.4624   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -1.2435   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -1.9483    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -0.4025    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -1.1043    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6761   -0.7878    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716    1.5875    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831    0.7918   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    2.2844   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    2.2118   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6840   -0.3777   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0010   -0.5228   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8423   -0.2899    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1365    1.0881    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 25 66  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      19.129 -12.642   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.790 -12.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.449 -12.605   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.446 -11.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.775 -11.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.473 -11.839   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.142 -11.821   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.115 -11.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.803 -11.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.459 -12.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.798 -12.623   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.120 -12.679   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.100 -12.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.120 -14.229   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.100 -14.117   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.776 -11.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.444 -11.783   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.459 -14.173   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.798 -14.154   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      29.789 -12.534   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      28.421 -10.244   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      31.111 -11.744   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.456 -12.494   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      33.778 -11.705   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      32.479 -14.034   0.000  0.00  0.00           O+0
CONECT    1    6    9                                                       
CONECT    2    8    4                                                       
CONECT    3    7    5                                                       
CONECT    4    2   12                                                       
CONECT    5    3   13                                                       
CONECT    6    1   11                                                       
CONECT    7    3   11                                                       
CONECT    8    2   10                                                       
CONECT    9    1   10                                                       
CONECT   10    8    9   18                                                  
CONECT   11    6    7   19                                                  
CONECT   12    4   14   16                                                  
CONECT   13    5   15   17                                                  
CONECT   14   12                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   13   20   21                                                  
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   17   22                                                       
CONECT   21   17                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0013303
HETATM    1  C1  UNL     1       7.371   2.162   1.189  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.456   1.510   0.160  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.801   1.925  -1.248  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.582   0.016   0.322  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.719  -0.682  -0.664  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.283  -0.320  -0.493  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.728  -0.650   0.869  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.847  -2.137   1.104  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.325  -0.204   1.042  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.419  -0.853   0.039  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.034  -0.388   0.242  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.856  -1.077  -0.788  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.807  -2.580  -0.685  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.303  -0.595  -0.836  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.940  -0.836   0.475  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.345  -0.476   0.675  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.788   0.922   0.516  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.595   1.552  -0.825  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.270   0.942   0.771  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.812   1.578   1.690  1.00  0.00           O  
HETATM   21  N1  UNL     1      -7.092   0.180  -0.101  1.00  0.00           N  
HETATM   22  C20 UNL     1      -8.534   0.120   0.047  1.00  0.00           C  
HETATM   23  C21 UNL     1      -9.137   1.469  -0.074  1.00  0.00           C  
HETATM   24  O2  UNL     1      -8.382   2.447  -0.278  1.00  0.00           O  
HETATM   25  O3  UNL     1     -10.492   1.681   0.029  1.00  0.00           O  
HETATM   26  H1  UNL     1       6.876   3.102   1.528  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.362   2.339   0.734  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.431   1.480   2.055  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.396   1.783   0.363  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.498   2.787  -1.166  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.304   1.108  -1.811  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.888   2.206  -1.840  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.345  -0.252   1.368  1.00  0.00           H  
HETATM   34  H9  UNL     1       7.665  -0.262   0.193  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.906  -1.775  -0.554  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.991  -0.458  -1.719  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.129   0.742  -0.741  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.702  -0.890  -1.277  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.354  -0.151   1.667  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.896  -2.423   1.372  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.228  -2.452   1.989  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.568  -2.651   0.183  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.967  -0.511   2.062  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.220   0.909   0.970  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.757  -0.549  -0.987  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.463  -1.943   0.136  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.304  -0.567   1.278  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.011   0.706   0.067  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.428  -0.817  -1.788  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.047  -2.956   0.328  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.625  -2.969  -1.352  1.00  0.00           H  
HETATM   52  H27 UNL     1       0.135  -2.991  -1.095  1.00  0.00           H  
HETATM   53  H28 UNL     1      -2.287   0.462  -1.174  1.00  0.00           H  
HETATM   54  H29 UNL     1      -2.790  -1.243  -1.595  1.00  0.00           H  
HETATM   55  H30 UNL     1      -2.846  -1.948   0.673  1.00  0.00           H  
HETATM   56  H31 UNL     1      -2.330  -0.403   1.328  1.00  0.00           H  
HETATM   57  H32 UNL     1      -5.031  -1.104   0.023  1.00  0.00           H  
HETATM   58  H33 UNL     1      -4.676  -0.788   1.715  1.00  0.00           H  
HETATM   59  H34 UNL     1      -4.372   1.587   1.334  1.00  0.00           H  
HETATM   60  H35 UNL     1      -4.583   0.792  -1.603  1.00  0.00           H  
HETATM   61  H36 UNL     1      -3.748   2.284  -0.858  1.00  0.00           H  
HETATM   62  H37 UNL     1      -5.482   2.212  -1.102  1.00  0.00           H  
HETATM   63  H38 UNL     1      -6.684  -0.378  -0.899  1.00  0.00           H  
HETATM   64  H39 UNL     1      -9.001  -0.523  -0.724  1.00  0.00           H  
HETATM   65  H40 UNL     1      -8.842  -0.290   1.029  1.00  0.00           H  
HETATM   66  H41 UNL     1     -11.137   1.088   0.529  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8    9   39
CONECT    8   40   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   14   49
CONECT   13   50   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   19   59
CONECT   18   60   61   62
CONECT   19   20   20   21
CONECT   21   22   63
CONECT   22   23   64   65
CONECT   23   24   24   25
CONECT   25   66
END

HMDB0013303
     RDKit          3D
Pristanoylglycine
 66 65  0  0  0  0  0  0  0  0999 V2000
    7.3706    2.1623    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    1.5101    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010    1.9253   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    0.0161    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189   -0.6818   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.3202   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280   -0.6504    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -2.1374    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.2037    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -0.8526    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -0.3881    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -1.0767   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -2.5803   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.5954   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -0.8364    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447   -0.4758    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879    0.9225    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    1.5519   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2698    0.9419    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8125    1.5779    1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920    0.1798   -0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5341    0.1203    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1374    1.4692   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3822    2.4467   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4917    1.6809    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759    3.1020    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3616    2.3386    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    1.4804    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    1.7827    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980    2.7870   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    1.1084   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.2057   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3449   -0.2523    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653   -0.2625    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -1.7747   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -0.4578   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    0.7423   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -0.8904   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -0.1507    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961   -2.4230    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -2.4523    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -2.6511    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -0.5112    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.9089    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -0.5491   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629   -1.9426    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.5666    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    0.7058    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -0.8168   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -2.9563    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -2.9688   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -2.9910   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    0.4624   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -1.2435   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -1.9483    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -0.4025    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -1.1043    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6761   -0.7878    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716    1.5875    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831    0.7918   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    2.2844   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    2.2118   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6840   -0.3777   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0010   -0.5228   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8423   -0.2899    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1365    1.0881    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
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  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
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  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
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 13 51  1  0
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 14 54  1  0
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 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 25 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(1-Hydroxy-2,6,10,14-tetramethylpentadecylidene)amino]acetate	HMDB

Chemical Formula

C₂₁H₄₁NO₃

Average Molecular Weight

355.5551

Monoisotopic Molecular Weight

355.308644183

IUPAC Name

2-(2,6,10,14-tetramethylpentadecanamido)acetic acid

Traditional Name

(2,6,10,14-tetramethylpentadecanamido)acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C21H41NO3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)21(25)22-15-20(23)24/h16-19H,6-15H2,1-5H3,(H,22,25)(H,23,24)

InChI Key

ILSMDNVBZYGMDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013303)

Source

Endogenous

Endogenous (HMDB: HMDB0013303)

Animal

Animal (HMDB: HMDB0013303)

Exogenous

Food

Food (HMDB: HMDB0013303)

Exogenous (HMDB: HMDB0013303)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0013303)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0013303)

Lipid metabolism pathway (HMDB: HMDB0013303)

Cellular process

Cell signaling (HMDB: HMDB0013303)

Biochemical process

Lipid transport (HMDB: HMDB0013303)

Role

Biological role

Energy source (HMDB: HMDB0013303)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0013303)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00065 g/L	ALOGPS
logP	6.08	ALOGPS
logP	6.11	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.96	ChemAxon
pKa (Strongest Basic)	-0.72	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	15	ChemAxon
Refractivity	103.51 m³·mol⁻¹	ChemAxon
Polarizability	44.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.561	31661259
DarkChem	[M-H]-	183.109	31661259
DeepCCS	[M+H]+	199.332	30932474
DeepCCS	[M-H]-	196.974	30932474
DeepCCS	[M-2H]-	229.861	30932474
DeepCCS	[M+Na]+	205.425	30932474
AllCCS	[M+H]+	199.9	32859911
AllCCS	[M+H-H2O]+	197.5	32859911
AllCCS	[M+NH4]+	202.1	32859911
AllCCS	[M+Na]+	202.7	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	194.3	32859911
AllCCS	[M+HCOO]-	196.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pristanoylglycine	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(O)=O	3245.3	Standard polar	33892256
Pristanoylglycine	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(O)=O	2331.8	Standard non polar	33892256
Pristanoylglycine	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(O)=O	2561.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pristanoylglycine,1TMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(=O)O[Si](C)(C)C	2634.8	Semi standard non polar	33892256
Pristanoylglycine,1TMS,isomer #2	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O)[Si](C)(C)C	2594.9	Semi standard non polar	33892256
Pristanoylglycine,2TMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2592.4	Semi standard non polar	33892256
Pristanoylglycine,2TMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2589.9	Standard non polar	33892256
Pristanoylglycine,2TMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2636.9	Standard polar	33892256
Pristanoylglycine,1TBDMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2854.3	Semi standard non polar	33892256
Pristanoylglycine,1TBDMS,isomer #2	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2814.0	Semi standard non polar	33892256
Pristanoylglycine,2TBDMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3054.3	Semi standard non polar	33892256
Pristanoylglycine,2TBDMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2935.6	Standard non polar	33892256
Pristanoylglycine,2TBDMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2875.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pristanoylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9572000000-f2f153a883504b4d0f3a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pristanoylglycine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9321100000-23dcce97b4714c879396	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pristanoylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pristanoylglycine 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 - Pristanoylglycine 10V, Positive-QTOF	splash10-0a59-1159000000-15a77b7e90344fca0a59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pristanoylglycine 20V, Positive-QTOF	splash10-0bu0-9884000000-36e8c186471900199afd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pristanoylglycine 40V, Positive-QTOF	splash10-0a5a-6940000000-d4d82122cb10b2663baa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pristanoylglycine 10V, Negative-QTOF	splash10-0udi-0009000000-dccb505dd008b521c7c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pristanoylglycine 20V, Negative-QTOF	splash10-0udi-1019000000-2d8139e5f326c32b241f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pristanoylglycine 40V, Negative-QTOF	splash10-05fr-9120000000-689999351359c301f16e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pristanoylglycine 10V, Positive-QTOF	splash10-0a4i-2159000000-46d6a0155169682975ff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pristanoylglycine 20V, Positive-QTOF	splash10-004i-9620000000-6960e8a69df4e2f06829	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pristanoylglycine 40V, Positive-QTOF	splash10-0a5a-9200000000-267a45ff5fa0de0bb9d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pristanoylglycine 10V, Negative-QTOF	splash10-0udi-0009000000-fff14facd54f6276eb72	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pristanoylglycine 20V, Negative-QTOF	splash10-0udi-7279000000-3e220a3b0158723b3124	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pristanoylglycine 40V, Negative-QTOF	splash10-00di-9020000000-bb1d6d5908df4043e1f6	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029370

KNApSAcK ID

Not Available

Chemspider ID

35032590

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481664

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Pristanoylglycine (HMDB0013303)

MOL for HMDB0013303 (Pristanoylglycine)

3D MOL for HMDB0013303 (Pristanoylglycine)

3D SDF for HMDB0013303 (Pristanoylglycine)

3D-SDF for HMDB0013303 (Pristanoylglycine)

PDB for HMDB0013303 (Pristanoylglycine)

3D PDB for HMDB0013303 (Pristanoylglycine)

SMILES for HMDB0013303 (Pristanoylglycine)

INCHI for HMDB0013303 (Pristanoylglycine)

Structure for HMDB0013303 (Pristanoylglycine)

3D Structure for HMDB0013303 (Pristanoylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra