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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:58:28 UTC

Update Date

2021-09-14 15:46:45 UTC

HMDB ID

HMDB0060383

Secondary Accession Numbers

HMDB60383

Metabolite Identification

Common Name

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide

Description

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide, also known as nnal-O-glucuronide or nnal-gluc, 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. 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide is a strong basic compound (based on its pKa).

Structure

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


  Mrv1652303102016592D          

 27 28  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  6  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17  8  1  0  0  0  0
 19  1  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 11 20  1  6  0  0  0
 12 21  1  1  0  0  0
 13 22  1  1  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 18  2  0  0  0  0
 26 10  1  0  0  0  0
 16 26  1  6  0  0  0
 27 14  1  0  0  0  0
 27 16  1  0  0  0  0
M  END

HMDB0060383
     RDKit          3D
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide
 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.8676    3.4707    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645    2.4341    0.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    1.1540    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    0.1167   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.2356    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890   -1.3483    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -0.7150   -0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.3774   -0.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5396    1.0639    0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.2843    0.5645 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9490    2.5996    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221    2.9694    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    3.4671    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    1.1683   -0.5355 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0952    1.4901   -0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075   -0.2489   -1.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4433   -0.2060   -2.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.6047   -1.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2279   -1.8056   -1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -2.5536    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -2.8123    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -3.9642    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -4.8832   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -4.6240   -1.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -3.4933   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    2.7026    0.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    3.9007    0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    3.2248    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    4.4689    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    3.4012   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    1.3096   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    0.8121    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.7572   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160    0.5359   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -0.4926    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    0.6085    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -1.4803    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.7282    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.4535    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    3.9522    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    1.8286   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    1.9829   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -0.9710   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.4263   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.1735   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -2.4302   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -2.0962    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -4.1498    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -5.7874   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -3.3816   -1.0940 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  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  2 26  1  0
 26 27  2  0
 18  8  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 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
  8 38  1  1
 10 39  1  1
 13 40  1  0
 14 41  1  6
 15 42  1  0
 16 43  1  1
 17 44  1  0
 18 45  1  6
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
M  END


  Mrv1652303102016592D          

 27 28  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 15  1  6  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17  8  1  0  0  0  0
 19  1  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 11 20  1  6  0  0  0
 12 21  1  1  0  0  0
 13 22  1  1  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 18  2  0  0  0  0
 26 10  1  0  0  0  0
 16 26  1  6  0  0  0
 27 14  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060383

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CN=CC=C1)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1

> <INCHI_KEY>
KNPUXTWHFSLCDT-BBYIEOQPSA-N

> <FORMULA>
C16H23N3O8

> <MOLECULAR_WEIGHT>
385.3691

> <EXACT_MASS>
385.148514727

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.51323586712939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-2.0419738690922933

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227105480080018

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.051493123882801

> <JCHEM_PKA_STRONGEST_BASIC>
4.7406609000393765

> <JCHEM_POLAR_SURFACE_AREA>
162.01

> <JCHEM_REFRACTIVITY>
90.2594

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060383
     RDKit          3D
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide
 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.8676    3.4707    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645    2.4341    0.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    1.1540    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    0.1167   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.2356    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890   -1.3483    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -0.7150   -0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.3774   -0.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5396    1.0639    0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.2843    0.5645 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9490    2.5996    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221    2.9694    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    3.4671    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    1.1683   -0.5355 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0952    1.4901   -0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075   -0.2489   -1.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4433   -0.2060   -2.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.6047   -1.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2279   -1.8056   -1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -2.5536    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -2.8123    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -3.9642    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -4.8832   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -4.6240   -1.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -3.4933   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    2.7026    0.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    3.9007    0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    3.2248    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    4.4689    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    3.4012   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    1.3096   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    0.8121    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.7572   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160    0.5359   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -0.4926    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    0.6085    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -1.4803    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.7282    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.4535    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    3.9522    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    1.8286   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    1.9829   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -0.9710   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.4263   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.1735   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -2.4302   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -2.0962    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -4.1498    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -5.7874   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -3.3816   -1.0940 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  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  2 26  1  0
 26 27  2  0
 18  8  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 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
  8 38  1  1
 10 39  1  1
 13 40  1  0
 14 41  1  6
 15 42  1  0
 16 43  1  1
 17 44  1  0
 18 45  1  6
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.001   8.470   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       9.336   3.850   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2    4    6                                                       
CONECT    3    5    7                                                       
CONECT    4    2    9                                                       
CONECT    5    3   10                                                       
CONECT    6    2   17                                                       
CONECT    7    3   19                                                       
CONECT    8    9   17                                                       
CONECT    9    4    8   10                                                  
CONECT   10    5    9   26                                                  
CONECT   11   12   13   20                                                  
CONECT   12   11   14   21                                                  
CONECT   13   11   16   22                                                  
CONECT   14   12   15   27                                                  
CONECT   15   14   23   24                                                  
CONECT   16   13   26   27                                                  
CONECT   17    6    8                                                       
CONECT   18   19   25                                                       
CONECT   19    1    7   18                                                  
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   15                                                            
CONECT   24   15                                                            
CONECT   25   18                                                            
CONECT   26   10   16                                                       
CONECT   27   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0060383
HETATM    1  C1  UNL     1      -3.868   3.471   0.773  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.865   2.434   0.507  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.355   1.154   0.114  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.314   0.117  -0.110  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.466  -0.236   1.060  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.489  -1.348   0.571  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.176  -0.715  -0.453  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.484  -0.377  -0.145  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.540   1.064   0.035  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.806   1.284   0.565  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.949   2.600   1.188  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.022   2.969   1.718  1.00  0.00           O  
HETATM   13  O4  UNL     1       1.871   3.467   1.198  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.826   1.168  -0.536  1.00  0.00           C  
HETATM   15  O5  UNL     1       5.095   1.490  -0.064  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.807  -0.249  -1.060  1.00  0.00           C  
HETATM   17  O6  UNL     1       4.443  -0.206  -2.322  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.354  -0.605  -1.336  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.228  -1.806  -1.973  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.202  -2.554   0.175  1.00  0.00           C  
HETATM   21  C13 UNL     1      -2.489  -2.812   0.661  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.125  -3.964   0.261  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.549  -4.883  -0.602  1.00  0.00           C  
HETATM   24  N2  UNL     1      -1.324  -4.624  -1.055  1.00  0.00           N  
HETATM   25  C16 UNL     1      -0.664  -3.493  -0.681  1.00  0.00           C  
HETATM   26  N3  UNL     1      -1.521   2.703   0.628  1.00  0.00           N  
HETATM   27  O8  UNL     1      -1.144   3.901   0.646  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.340   3.225   1.747  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.391   4.469   0.772  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.648   3.401  -0.005  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.856   1.310  -0.888  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.189   0.812   0.768  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.769  -0.757  -0.613  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.616   0.536  -0.898  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.960  -0.493   1.984  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.761   0.609   1.285  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.248  -1.480   1.398  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.849  -0.728   0.820  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.008   0.453   1.281  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.685   3.952   2.078  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.511   1.829  -1.369  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.592   1.983  -0.749  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.312  -0.971  -0.413  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.847  -0.426  -3.053  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.030   0.173  -2.100  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.977  -2.430  -1.768  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.912  -2.096   1.327  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.122  -4.150   0.646  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.039  -5.787  -0.920  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.315  -3.382  -1.094  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   26
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   20   37
CONECT    7    8
CONECT    8    9   18   38
CONECT    9   10
CONECT   10   11   14   39
CONECT   11   12   12   13
CONECT   13   40
CONECT   14   15   16   41
CONECT   15   42
CONECT   16   17   18   43
CONECT   17   44
CONECT   18   19   45
CONECT   19   46
CONECT   20   21   21   25
CONECT   21   22   47
CONECT   22   23   23   48
CONECT   23   24   49
CONECT   24   25   25
CONECT   25   50
CONECT   26   27   27
END

HMDB0060383
     RDKit          3D
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide
 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.8676    3.4707    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645    2.4341    0.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    1.1540    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    0.1167   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.2356    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890   -1.3483    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -0.7150   -0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.3774   -0.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5396    1.0639    0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.2843    0.5645 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9490    2.5996    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221    2.9694    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    3.4671    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    1.1683   -0.5355 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0952    1.4901   -0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075   -0.2489   -1.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4433   -0.2060   -2.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.6047   -1.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2279   -1.8056   -1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -2.5536    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -2.8123    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -3.9642    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -4.8832   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -4.6240   -1.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -3.4933   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    2.7026    0.6275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    3.9007    0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    3.2248    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    4.4689    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    3.4012   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    1.3096   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889    0.8121    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.7572   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160    0.5359   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -0.4926    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    0.6085    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -1.4803    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.7282    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.4535    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    3.9522    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    1.8286   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5919    1.9829   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122   -0.9710   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.4263   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.1735   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -2.4302   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -2.0962    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -4.1498    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -5.7874   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -3.3816   -1.0940 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  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  2 26  1  0
 26 27  2  0
 18  8  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 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
  8 38  1  1
 10 39  1  1
 13 40  1  0
 14 41  1  6
 15 42  1  0
 16 43  1  1
 17 44  1  0
 18 45  1  6
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
M  END

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Synonyms

Value	Source
NNAL-O-glucuronide	Kegg
NNAL-gluc	HMDB
4-((Methylnitrosoamino)-1-(3-pyridyl)but-1-yl)beta-omega-glucosiduronic acid	HMDB

Chemical Formula

C₁₆H₂₃N₃O₈

Average Molecular Weight

385.3691

Monoisotopic Molecular Weight

385.148514727

IUPAC Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butoxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CN=CC=C1)N=O

InChI Identifier

InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1

InChI Key

KNPUXTWHFSLCDT-BBYIEOQPSA-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
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Pyridine
Pyran
Oxane
Heteroaromatic compound
Organic n-nitroso compound
Secondary alcohol
Acetal
Organic nitroso compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

glucosiduronic acid (CHEBI:82591 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060383)

Organ

Liver (HMDB: HMDB0060383)
Kidney (HMDB: HMDB0060383)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060383)

Cellular substructure

Cytoplasm (HMDB: HMDB0060383)
Cell membrane (HMDB: HMDB0060383)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0060383)

Source

Endogenous

Endogenous (HMDB: HMDB0060383)

Animal

Animal (HMDB: HMDB0060383)

Exogenous

Food

Food (HMDB: HMDB0060383)

Animal origin

Bovine

Venison

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

Lagomorph

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Poultry

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)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)

Equine

Horse (FooDB: FOOD00378)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0060383)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0060383)

Lipid metabolism pathway (HMDB: HMDB0060383)

Biochemical process

Lipid transport (HMDB: HMDB0060383)

Role

Biological role

Energy source (HMDB: HMDB0060383)

Physical Properties

State

Not Available

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	3.83 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	4.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.01 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	90.26 m³·mol⁻¹	ChemAxon
Polarizability	37.51 Å³	ChemAxon
Number of Rings	2	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]+	191.372	31661259
DarkChem	[M-H]-	184.25	31661259
DeepCCS	[M+H]+	182.221	30932474
DeepCCS	[M-H]-	179.825	30932474
DeepCCS	[M-2H]-	213.22	30932474
DeepCCS	[M+Na]+	188.133	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+NH4]+	192.3	32859911
AllCCS	[M+Na]+	193.0	32859911
AllCCS	[M-H]-	187.5	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	188.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.57 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0691 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1183.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	192.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	96.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	262.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	334.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	343.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	643.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	54.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1006.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	190.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	445.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	334.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	144.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide	CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CN=CC=C1)N=O	3600.4	Standard polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide	CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CN=CC=C1)N=O	3114.6	Standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide	CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CN=CC=C1)N=O	3312.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TMS,isomer #1	CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1)N=O	2932.6	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TMS,isomer #2	CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1)N=O	2915.6	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TMS,isomer #3	CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1)N=O	2906.0	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TMS,isomer #4	CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1)N=O	2932.4	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TMS,isomer #1	CN(CCCC(O[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)C1=CC=CN=C1)N=O	2889.2	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TMS,isomer #2	CN(CCCC(O[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)C1=CC=CN=C1)N=O	2880.6	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TMS,isomer #3	CN(CCCC(O[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)C1=CC=CN=C1)N=O	2869.3	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TMS,isomer #4	CN(CCCC(O[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)C1=CC=CN=C1)N=O	2880.5	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TMS,isomer #5	CN(CCCC(O[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)C1=CC=CN=C1)N=O	2869.3	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TMS,isomer #6	CN(CCCC(O[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)C1=CC=CN=C1)N=O	2868.1	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TMS,isomer #1	CN(CCCC(O[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)C1=CC=CN=C1)N=O	2866.2	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TMS,isomer #2	CN(CCCC(O[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)C1=CC=CN=C1)N=O	2858.7	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TMS,isomer #3	CN(CCCC(O[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)C1=CC=CN=C1)N=O	2873.4	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TMS,isomer #4	CN(CCCC(O[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)C1=CC=CN=C1)N=O	2857.0	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,4TMS,isomer #1	CN(CCCC(O[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)C1=CC=CN=C1)N=O	2865.6	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TBDMS,isomer #1	CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1)N=O	3183.1	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TBDMS,isomer #2	CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1)N=O	3175.7	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TBDMS,isomer #3	CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1)N=O	3168.1	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TBDMS,isomer #4	CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1)N=O	3200.9	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TBDMS,isomer #1	CN(CCCC(O[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)C1=CC=CN=C1)N=O	3376.7	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TBDMS,isomer #2	CN(CCCC(O[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)C1=CC=CN=C1)N=O	3351.1	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TBDMS,isomer #3	CN(CCCC(O[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)C1=CC=CN=C1)N=O	3341.1	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TBDMS,isomer #4	CN(CCCC(O[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)C1=CC=CN=C1)N=O	3366.5	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TBDMS,isomer #5	CN(CCCC(O[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)C1=CC=CN=C1)N=O	3341.6	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TBDMS,isomer #6	CN(CCCC(O[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)C1=CC=CN=C1)N=O	3365.7	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TBDMS,isomer #1	CN(CCCC(O[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)C1=CC=CN=C1)N=O	3525.5	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TBDMS,isomer #2	CN(CCCC(O[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)C1=CC=CN=C1)N=O	3530.4	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TBDMS,isomer #3	CN(CCCC(O[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)C1=CC=CN=C1)N=O	3541.3	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TBDMS,isomer #4	CN(CCCC(O[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)C1=CC=CN=C1)N=O	3527.7	Semi standard non polar	33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,4TBDMS,isomer #1	CN(CCCC(O[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)C1=CC=CN=C1)N=O	3699.0	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 - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05mo-9343000000-caa2f1350b44a7f063d4	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0ab9-5401059000-cb80859f2a8b0a9d398b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol 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 - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 10V, Positive-QTOF	splash10-03y3-1749000000-b518f90775db44f2c19a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 20V, Positive-QTOF	splash10-0imj-0921000000-edcbeae48552837199c2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 40V, Positive-QTOF	splash10-0h03-1910000000-61d4c54e8cb9cbdcbb0d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 10V, Negative-QTOF	splash10-05o3-3439000000-b27a32f8d0849a338c62	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 20V, Negative-QTOF	splash10-0a4l-5955000000-57e537067f86c6a8a2af	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 40V, Negative-QTOF	splash10-0a4i-9440000000-ea052243b5064e7c6ad9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 10V, Positive-QTOF	splash10-029i-0529000000-a9fc13e412756cd438f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 20V, Positive-QTOF	splash10-03di-0829000000-112bc02c363bc3c87047	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 40V, Positive-QTOF	splash10-03fs-1900000000-c084154300f74cc8c98b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 10V, Negative-QTOF	splash10-001i-1209000000-b2c8bd80af6776f3a8f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 20V, Negative-QTOF	splash10-0a6r-6954000000-15bec37e1f166cc2167e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 40V, Negative-QTOF	splash10-0a4i-6791000000-99d930fb5752157f1e27	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB034581

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C19605

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

183009

PDB ID

Not Available

ChEBI ID

82591

Food Biomarker Ontology

Not Available

VMH ID

M00928

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
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.

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

Reactions

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphate	details

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

Reactions

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphate	details

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

Reactions

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

4. UDP-glucuronosyltransferase 2B10

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:: UGT2B10
Uniprot ID:: P36537
Molecular weight:: 60773.485

Reactions

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

5. 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

Reactions

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

6. 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

Reactions

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

7. 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

Reactions

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

8. 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

Reactions

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

9. 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

Reactions

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphate	details

Enzyme Details

10. UDP-glucuronosyltransferase 1-8

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:: UGT1A8
Uniprot ID:: Q9HAW9
Molecular weight:: 59741.035

Reactions

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphate	details

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

Show all enzymes and transporters

Showing metabocard for 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide (HMDB0060383)

MOL for HMDB0060383 (4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide)

3D MOL for HMDB0060383 (4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide)

3D SDF for HMDB0060383 (4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide)

3D-SDF for HMDB0060383 (4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide)

PDB for HMDB0060383 (4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide)

3D PDB for HMDB0060383 (4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide)

SMILES for HMDB0060383 (4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide)

INCHI for HMDB0060383 (4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide)

Structure for HMDB0060383 (4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide)

3D Structure for HMDB0060383 (4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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