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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (18) Show 18 proteins XML

enzymes (18) Show 18 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-15 17:11:39 UTC

Update Date

2022-03-07 02:50:53 UTC

HMDB ID

HMDB0010331

Secondary Accession Numbers

HMDB10331

Metabolite Identification

Common Name

Palmitoyl glucuronide

Description

Palmitoyl glucuronide is a natural human metabolite of Palmitic acid generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241200502D          

 29 29  0  0  1  0            999 V2000
   20.2350  -13.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8059  -13.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2350  -15.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8059  -14.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6639  -14.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6639  -12.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3783  -13.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2350  -14.9148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5204  -14.5023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9494  -14.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5204  -13.6772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9494  -13.6772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6625   -9.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3770   -9.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6625   -8.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3770  -10.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9480   -8.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0914  -11.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9480   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0914  -12.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8059  -12.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2335   -7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2335   -6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191   -5.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6639  -13.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045   -4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045   -3.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900   -3.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 11  2  1  6  0  0  0
  2 21  1  0  0  0  0
  8  3  1  6  0  0  0
  9  4  1  1  0  0  0
 10  5  1  1  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 25  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0010331
     RDKit          3D
Palmitoyl glucuronide
 71 71  0  0  0  0  0  0  0  0999 V2000
    9.0210    0.2833    1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223    1.2617    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788    0.7342   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603   -0.5276    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -1.0458   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241   -2.2657   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -2.2418   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -1.3473   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    0.1001   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    0.8393   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    0.5365    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    1.3387   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062    0.9770   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -0.4620   -1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -0.8911   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651   -0.1026   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -0.4764   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121    0.3047   -0.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9081    1.0889    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488    1.3987    0.6959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5295    2.5346    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036    3.0746    2.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8130    3.0067    1.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0363    0.1829    1.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3761    0.2591    0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495   -1.0236    0.5200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3343   -1.3874    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6310   -0.6405   -0.7581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4653   -0.1498   -1.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860    0.8541    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -0.3907    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745   -0.3353    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378    2.1635    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363    1.6196    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851    1.5148   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3765    0.5897   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -0.3689    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618   -1.2653    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -1.4072   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947   -0.3233   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -3.1290   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -2.5744   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -3.2943   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0239    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -1.5794   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -1.5826    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.4146    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382    0.5610   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    0.5936   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    1.9411   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.8359    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -0.5444    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    1.1952    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    2.4098   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    1.5735   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    1.2647   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -1.1320   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -0.5767   -2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -1.9652   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.8052    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -0.1829   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.9930   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687    0.9966   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6068    1.7138   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5308    2.5772    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734    0.1479    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7972   -0.5812    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0650   -1.8440    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715   -2.2778    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941   -1.5957   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9542    0.4607   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 18 63  1  6
 20 64  1  6
 23 65  1  0
 24 66  1  1
 25 67  1  0
 26 68  1  6
 27 69  1  0
 28 70  1  6
 29 71  1  0
M  END


  Mrv0541 02241200502D          

 29 29  0  0  1  0            999 V2000
   20.2350  -13.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8059  -13.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2350  -15.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8059  -14.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6639  -14.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6639  -12.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3783  -13.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2350  -14.9148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5204  -14.5023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9494  -14.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5204  -13.6772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9494  -13.6772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6625   -9.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3770   -9.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6625   -8.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3770  -10.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9480   -8.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0914  -11.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9480   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0914  -12.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8059  -12.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2335   -7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2335   -6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191   -5.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6639  -13.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045   -4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045   -3.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900   -3.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 11  2  1  6  0  0  0
  2 21  1  0  0  0  0
  8  3  1  6  0  0  0
  9  4  1  1  0  0  0
 10  5  1  1  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 25  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010331

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-22-19(25)17(23)18(24)20(29-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
QFUQXEVPTHAOHS-SXFAUFNYSA-N

> <FORMULA>
C22H42O7

> <MOLECULAR_WEIGHT>
418.5647

> <EXACT_MASS>
418.293053698

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.36117853981392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-(hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.689584818333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.22804482198067

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5295428918172616

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686491964088872

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
109.62759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-(hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010331
     RDKit          3D
Palmitoyl glucuronide
 71 71  0  0  0  0  0  0  0  0999 V2000
    9.0210    0.2833    1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223    1.2617    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788    0.7342   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603   -0.5276    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -1.0458   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241   -2.2657   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -2.2418   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -1.3473   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    0.1001   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    0.8393   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    0.5365    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    1.3387   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062    0.9770   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -0.4620   -1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -0.8911   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651   -0.1026   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -0.4764   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121    0.3047   -0.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9081    1.0889    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488    1.3987    0.6959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5295    2.5346    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036    3.0746    2.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8130    3.0067    1.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0363    0.1829    1.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3761    0.2591    0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495   -1.0236    0.5200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3343   -1.3874    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6310   -0.6405   -0.7581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4653   -0.1498   -1.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860    0.8541    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -0.3907    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745   -0.3353    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378    2.1635    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363    1.6196    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851    1.5148   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3765    0.5897   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -0.3689    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618   -1.2653    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -1.4072   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947   -0.3233   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -3.1290   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -2.5744   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -3.2943   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0239    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -1.5794   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -1.5826    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.4146    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382    0.5610   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    0.5936   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    1.9411   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.8359    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -0.5444    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    1.1952    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    2.4098   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    1.5735   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    1.2647   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -1.1320   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -0.5767   -2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -1.9652   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.8052    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -0.1829   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.9930   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687    0.9966   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6068    1.7138   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5308    2.5772    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734    0.1479    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7972   -0.5812    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0650   -1.8440    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715   -2.2778    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941   -1.5957   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9542    0.4607   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 18 63  1  6
 20 64  1  6
 23 65  1  0
 24 66  1  1
 25 67  1  0
 26 68  1  6
 27 69  1  0
 28 70  1  6
 29 71  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      37.772 -24.761   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      35.104 -24.761   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      37.772 -29.381   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      35.104 -27.841   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      40.439 -27.841   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      40.439 -23.221   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      41.773 -25.531   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      37.772 -27.841   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.438 -27.071   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.106 -27.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.438 -25.531   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.106 -25.531   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.103 -17.831   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.437 -18.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.103 -16.291   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.437 -20.141   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.770 -15.521   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.771 -20.911   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.770 -13.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.771 -22.451   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.104 -23.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.436 -13.211   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.436 -11.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.102 -10.900   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.439 -24.761   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.102  -9.360   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.768  -8.590   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.768  -7.050   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.435  -6.280   0.000  0.00  0.00           C+0
CONECT    1   11   12                                                       
CONECT    2   11   21                                                       
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5   10                                                            
CONECT    6   25                                                            
CONECT    7   25                                                            
CONECT    8    3    9   10                                                  
CONECT    9    4    8   11                                                  
CONECT   10    5    8   12                                                  
CONECT   11    1    2    9                                                  
CONECT   12    1   10   25                                                  
CONECT   13   14   15                                                       
CONECT   14   13   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   22                                                       
CONECT   20   18   21                                                       
CONECT   21    2   20                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   26                                                       
CONECT   25    6    7   12                                                  
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0010331
HETATM    1  C1  UNL     1       9.021   0.283   1.816  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.122   1.262   1.113  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.579   0.734  -0.175  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.760  -0.528   0.041  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.221  -1.046  -1.266  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.424  -2.266  -1.043  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.290  -2.242  -0.134  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.162  -1.347  -0.429  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.369   0.100  -0.390  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.080   0.839  -0.744  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.011   0.537   0.227  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.232   1.339  -0.122  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.706   0.977  -1.482  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.044  -0.462  -1.651  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.124  -0.891  -0.701  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.365  -0.103  -0.939  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.407  -0.476  -0.085  1.00  0.00           O  
HETATM   18  C17 UNL     1      -5.512   0.305  -0.379  1.00  0.00           C  
HETATM   19  O2  UNL     1      -5.908   1.089   0.699  1.00  0.00           O  
HETATM   20  C18 UNL     1      -7.249   1.399   0.696  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.529   2.535   1.592  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.604   3.075   2.226  1.00  0.00           O  
HETATM   23  O4  UNL     1      -8.813   3.007   1.736  1.00  0.00           O  
HETATM   24  C20 UNL     1      -8.036   0.183   1.134  1.00  0.00           C  
HETATM   25  O5  UNL     1      -9.376   0.259   0.812  1.00  0.00           O  
HETATM   26  C21 UNL     1      -7.349  -1.024   0.520  1.00  0.00           C  
HETATM   27  O6  UNL     1      -6.334  -1.387   1.435  1.00  0.00           O  
HETATM   28  C22 UNL     1      -6.631  -0.641  -0.758  1.00  0.00           C  
HETATM   29  O7  UNL     1      -7.465  -0.150  -1.730  1.00  0.00           O  
HETATM   30  H1  UNL     1       9.786   0.854   2.369  1.00  0.00           H  
HETATM   31  H2  UNL     1       9.479  -0.391   1.075  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.475  -0.335   2.560  1.00  0.00           H  
HETATM   33  H4  UNL     1       8.738   2.163   0.865  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.336   1.620   1.801  1.00  0.00           H  
HETATM   35  H6  UNL     1       6.885   1.515  -0.583  1.00  0.00           H  
HETATM   36  H7  UNL     1       8.377   0.590  -0.903  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.951  -0.369   0.773  1.00  0.00           H  
HETATM   38  H9  UNL     1       7.462  -1.265   0.485  1.00  0.00           H  
HETATM   39  H10 UNL     1       7.157  -1.407  -1.878  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.795  -0.323  -1.946  1.00  0.00           H  
HETATM   41  H12 UNL     1       6.112  -3.129  -0.752  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.023  -2.574  -2.074  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.863  -3.294  -0.010  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.598  -2.024   0.945  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.704  -1.579  -1.455  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.290  -1.583   0.257  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.633   0.415   0.681  1.00  0.00           H  
HETATM   48  H19 UNL     1       4.138   0.561  -0.996  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.851   0.594  -1.807  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.256   1.941  -0.732  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.339   0.836   1.234  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.752  -0.544   0.295  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.957   1.195   0.677  1.00  0.00           H  
HETATM   54  H25 UNL     1       0.110   2.410  -0.158  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.611   1.574  -1.747  1.00  0.00           H  
HETATM   56  H27 UNL     1       0.052   1.265  -2.239  1.00  0.00           H  
HETATM   57  H28 UNL     1      -0.159  -1.132  -1.625  1.00  0.00           H  
HETATM   58  H29 UNL     1      -1.470  -0.577  -2.684  1.00  0.00           H  
HETATM   59  H30 UNL     1      -2.327  -1.965  -0.901  1.00  0.00           H  
HETATM   60  H31 UNL     1      -1.771  -0.805   0.348  1.00  0.00           H  
HETATM   61  H32 UNL     1      -3.645  -0.183  -2.004  1.00  0.00           H  
HETATM   62  H33 UNL     1      -3.215   0.993  -0.722  1.00  0.00           H  
HETATM   63  H34 UNL     1      -5.269   0.997  -1.197  1.00  0.00           H  
HETATM   64  H35 UNL     1      -7.607   1.714  -0.327  1.00  0.00           H  
HETATM   65  H36 UNL     1      -9.531   2.577   2.300  1.00  0.00           H  
HETATM   66  H37 UNL     1      -7.973   0.148   2.259  1.00  0.00           H  
HETATM   67  H38 UNL     1      -9.797  -0.581   1.069  1.00  0.00           H  
HETATM   68  H39 UNL     1      -8.065  -1.844   0.375  1.00  0.00           H  
HETATM   69  H40 UNL     1      -5.972  -2.278   1.247  1.00  0.00           H  
HETATM   70  H41 UNL     1      -6.194  -1.596  -1.154  1.00  0.00           H  
HETATM   71  H42 UNL     1      -6.954   0.461  -2.309  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18
CONECT   18   19   28   63
CONECT   19   20
CONECT   20   21   24   64
CONECT   21   22   22   23
CONECT   23   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   70
CONECT   29   71
END

HMDB0010331
     RDKit          3D
Palmitoyl glucuronide
 71 71  0  0  0  0  0  0  0  0999 V2000
    9.0210    0.2833    1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223    1.2617    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788    0.7342   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603   -0.5276    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -1.0458   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241   -2.2657   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -2.2418   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -1.3473   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    0.1001   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    0.8393   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    0.5365    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    1.3387   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062    0.9770   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -0.4620   -1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -0.8911   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651   -0.1026   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -0.4764   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121    0.3047   -0.3791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9081    1.0889    0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488    1.3987    0.6959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5295    2.5346    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036    3.0746    2.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8130    3.0067    1.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0363    0.1829    1.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3761    0.2591    0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495   -1.0236    0.5200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3343   -1.3874    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6310   -0.6405   -0.7581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4653   -0.1498   -1.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860    0.8541    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794   -0.3907    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745   -0.3353    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378    2.1635    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3363    1.6196    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851    1.5148   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3765    0.5897   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -0.3689    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618   -1.2653    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -1.4072   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947   -0.3233   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -3.1290   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -2.5744   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -3.2943   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0239    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -1.5794   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -1.5826    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.4146    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382    0.5610   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    0.5936   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    1.9411   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.8359    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -0.5444    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    1.1952    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    2.4098   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    1.5735   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    1.2647   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -1.1320   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -0.5767   -2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -1.9652   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.8052    0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -0.1829   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.9930   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687    0.9966   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6068    1.7138   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5308    2.5772    2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734    0.1479    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7972   -0.5812    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0650   -1.8440    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715   -2.2778    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941   -1.5957   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9542    0.4607   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 18 63  1  6
 20 64  1  6
 23 65  1  0
 24 66  1  1
 25 67  1  0
 26 68  1  6
 27 69  1  0
 28 70  1  6
 29 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-O-Palmityl-D-glucuronic acid	HMDB
1-O-Palmityl-delta-glucuronic acid	HMDB
1-O-Palmitylglucuronic acid	HMDB
Hexadecylbeta-D-glucopyranosiduronic acid	HMDB
Hexadecylbeta-delta-glucopyranosiduronic acid	HMDB
Pglcua	HMDB
(2S,3S,4S,5R,6R)-6-(Hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Palmitoyl glucuronide	MeSH

Chemical Formula

C₂₂H₄₂O₇

Average Molecular Weight

418.5647

Monoisotopic Molecular Weight

418.293053698

IUPAC Name

(2S,3S,4S,5R,6R)-6-(hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-(hexadecyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-22-19(25)17(23)18(24)20(29-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1

InChI Key

QFUQXEVPTHAOHS-SXFAUFNYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0010331)
Cell membrane (HMDB: HMDB0010331)

Biofluid or Excreta

Non-excretory biofluid

Blood (HMDB: HMDB0010331)

Excreta

Urine (HMDB: HMDB0010331)

Organ

Liver (HMDB: HMDB0010331)
Kidney (HMDB: HMDB0010331)

Cellular substructure

Extracellular (HMDB: HMDB0010331)
Membrane (HMDB: HMDB0010331)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010331)

Source

Endogenous

Endogenous (HMDB: HMDB0010331)

Animal

Animal (HMDB: HMDB0010331)

Exogenous

Food

Food (HMDB: HMDB0010331)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0010331)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0010331)

Cellular process

Cell signaling (HMDB: HMDB0010331)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0010331)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0010331)

Nutrient

Nutrient (HMDB: HMDB0010331)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010331)

Emulsifier (HMDB: HMDB0010331)

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	0.032 g/L	ALOGPS
logP	4.89	ALOGPS
logP	4.69	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	109.63 m³·mol⁻¹	ChemAxon
Polarizability	50.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	207.448	31661259
DarkChem	[M-H]-	206.592	31661259
DeepCCS	[M+H]+	207.592	30932474
DeepCCS	[M-H]-	204.57	30932474
DeepCCS	[M-2H]-	238.545	30932474
DeepCCS	[M+Na]+	214.909	30932474
AllCCS	[M+H]+	212.9	32859911
AllCCS	[M+H-H2O]+	210.8	32859911
AllCCS	[M+NH4]+	214.7	32859911
AllCCS	[M+Na]+	215.2	32859911
AllCCS	[M-H]-	206.0	32859911
AllCCS	[M+Na-2H]-	207.2	32859911
AllCCS	[M+HCOO]-	208.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Palmitoyl glucuronide	CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3963.4	Standard polar	33892256
Palmitoyl glucuronide	CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3151.2	Standard non polar	33892256
Palmitoyl glucuronide	CCCCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3228.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Palmitoyl glucuronide,1TMS,isomer #1	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3133.7	Semi standard non polar	33892256
Palmitoyl glucuronide,1TMS,isomer #2	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3110.3	Semi standard non polar	33892256
Palmitoyl glucuronide,1TMS,isomer #3	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3105.8	Semi standard non polar	33892256
Palmitoyl glucuronide,1TMS,isomer #4	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3145.4	Semi standard non polar	33892256
Palmitoyl glucuronide,2TMS,isomer #1	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3167.5	Semi standard non polar	33892256
Palmitoyl glucuronide,2TMS,isomer #2	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3165.3	Semi standard non polar	33892256
Palmitoyl glucuronide,2TMS,isomer #3	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3156.7	Semi standard non polar	33892256
Palmitoyl glucuronide,2TMS,isomer #4	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3164.7	Semi standard non polar	33892256
Palmitoyl glucuronide,2TMS,isomer #5	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3147.6	Semi standard non polar	33892256
Palmitoyl glucuronide,2TMS,isomer #6	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3153.3	Semi standard non polar	33892256
Palmitoyl glucuronide,3TMS,isomer #1	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3189.0	Semi standard non polar	33892256
Palmitoyl glucuronide,3TMS,isomer #2	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3212.1	Semi standard non polar	33892256
Palmitoyl glucuronide,3TMS,isomer #3	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3177.7	Semi standard non polar	33892256
Palmitoyl glucuronide,3TMS,isomer #4	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3186.2	Semi standard non polar	33892256
Palmitoyl glucuronide,4TMS,isomer #1	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3185.1	Semi standard non polar	33892256
Palmitoyl glucuronide,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3349.7	Semi standard non polar	33892256
Palmitoyl glucuronide,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3322.1	Semi standard non polar	33892256
Palmitoyl glucuronide,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3334.3	Semi standard non polar	33892256
Palmitoyl glucuronide,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3382.6	Semi standard non polar	33892256
Palmitoyl glucuronide,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3608.1	Semi standard non polar	33892256
Palmitoyl glucuronide,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3589.5	Semi standard non polar	33892256
Palmitoyl glucuronide,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3584.9	Semi standard non polar	33892256
Palmitoyl glucuronide,2TBDMS,isomer #4	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3597.3	Semi standard non polar	33892256
Palmitoyl glucuronide,2TBDMS,isomer #5	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3574.6	Semi standard non polar	33892256
Palmitoyl glucuronide,2TBDMS,isomer #6	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3613.7	Semi standard non polar	33892256
Palmitoyl glucuronide,3TBDMS,isomer #1	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3804.3	Semi standard non polar	33892256
Palmitoyl glucuronide,3TBDMS,isomer #2	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3833.4	Semi standard non polar	33892256
Palmitoyl glucuronide,3TBDMS,isomer #3	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3792.8	Semi standard non polar	33892256
Palmitoyl glucuronide,3TBDMS,isomer #4	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3812.0	Semi standard non polar	33892256
Palmitoyl glucuronide,4TBDMS,isomer #1	CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4048.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r2i-9223100000-fde18378aa1d42aa2a6e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-01bi-6192026000-37ae6bf62363b9fcf764	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoyl glucuronide 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 - Palmitoyl glucuronide 10V, Positive-QTOF	splash10-0v00-0130900000-cc3efcc7f513bc205cae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoyl glucuronide 20V, Positive-QTOF	splash10-004l-1590100000-ca028d3324d8d3528a14	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoyl glucuronide 40V, Positive-QTOF	splash10-056u-6941000000-42512562c0c092c8b208	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoyl glucuronide 10V, Negative-QTOF	splash10-01b9-2456900000-7eba17a9fcee8d040e90	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoyl glucuronide 20V, Negative-QTOF	splash10-054p-4933000000-2113715f434be89d1102	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoyl glucuronide 40V, Negative-QTOF	splash10-052f-9420000000-20890e845d212e3eab76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoyl glucuronide 10V, Positive-QTOF	splash10-014i-4010900000-8fa01f9b44b330f9a90d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoyl glucuronide 20V, Positive-QTOF	splash10-0aou-9430300000-bb434808e993e0e6485b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoyl glucuronide 40V, Positive-QTOF	splash10-052f-9000000000-35a2d6615db5dc6f972d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoyl glucuronide 10V, Negative-QTOF	splash10-014i-0001900000-83f6253dbded5df0a8bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoyl glucuronide 20V, Negative-QTOF	splash10-014i-6524900000-7c87fbea3c8d51bdd6c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoyl glucuronide 40V, Negative-QTOF	splash10-0a4l-9231000000-1a0e7216f6bfb67f9e6f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB027483

KNApSAcK ID

Not Available

Chemspider ID

141627

KEGG Compound ID

C03033

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161223

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

Not Available

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

4. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

5. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

6. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Enzyme Details

7. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

8. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

9. UDP-glucuronosyltransferase 1-3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

Enzyme Details

10. UDP-glucuronosyltransferase 2B17

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:: UGT2B17
Uniprot ID:: O75795
Molecular weight:: 61094.915

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Showing metabocard for Palmitoyl glucuronide (HMDB0010331)

MOL for HMDB0010331 (Palmitoyl glucuronide)

3D MOL for HMDB0010331 (Palmitoyl glucuronide)

3D SDF for HMDB0010331 (Palmitoyl glucuronide)

3D-SDF for HMDB0010331 (Palmitoyl glucuronide)

PDB for HMDB0010331 (Palmitoyl glucuronide)

3D PDB for HMDB0010331 (Palmitoyl glucuronide)

SMILES for HMDB0010331 (Palmitoyl glucuronide)

INCHI for HMDB0010331 (Palmitoyl glucuronide)

Structure for HMDB0010331 (Palmitoyl glucuronide)

3D Structure for HMDB0010331 (Palmitoyl glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes