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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 20:57:40 UTC

Update Date

2022-09-22 18:34:54 UTC

HMDB ID

HMDB0341403

Secondary Accession Numbers

None

Metabolite Identification

Common Name

trans-3'-Hydroxycotinine O-beta-D-glucuronide

Description

trans-3'-Hydroxycotinine O-beta-D-glucuronide belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on trans-3'-Hydroxycotinine O-beta-D-glucuronide.

Structure

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

  Mrv1652309112100562D          

 26 28  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -0.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -2.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
 10 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0245897
     RDKit          3D
3-Hydroxycotinine glucuronide
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.1689   -0.1630    2.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -0.2370    1.7054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    0.0452    1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.6827    2.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -0.5744    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.0335    0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.8765   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -0.5391    0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    0.5183    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    0.8548    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    0.2121    2.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    1.9034    1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.0718   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -0.5346    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   -0.8168   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -2.0656   -1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -0.9866   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.0485   -2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -0.2981   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -0.5805    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    0.1497   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    0.5563   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    1.2540   -2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260    1.5569   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    1.1783   -0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941    0.4962    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.8504    3.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.2960    3.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -0.9600    3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -1.6436    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -1.8643    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    1.4411    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447    2.6428    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    1.0184   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -0.9239    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -0.3942   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -2.2544   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -1.9861   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    0.3437   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    0.7201   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.0161   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.6945    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    0.3104   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    1.5759   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729    2.1127   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281    0.2245    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20  2  1  0
 26 21  1  0
 17  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  7 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END

  Mrv1652309112100562D          

 26 28  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -0.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -2.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
 10 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341403

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(CC(OC2OC(C(O)C(O)C2O)C(O)=O)C1=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)

> <INCHI_KEY>
WALNNKZUGHYSCT-UHFFFAOYSA-N

> <FORMULA>
C16H20N2O8

> <MOLECULAR_WEIGHT>
368.342

> <EXACT_MASS>
368.121965612

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8167039348023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.288512647477155

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.226886899472197

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2272433205673607

> <JCHEM_PKA_STRONGEST_BASIC>
4.800834381183043

> <JCHEM_POLAR_SURFACE_AREA>
149.65000000000003

> <JCHEM_REFRACTIVITY>
83.00980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245897
     RDKit          3D
3-Hydroxycotinine glucuronide
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.1689   -0.1630    2.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -0.2370    1.7054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    0.0452    1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.6827    2.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -0.5744    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.0335    0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.8765   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -0.5391    0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    0.5183    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    0.8548    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    0.2121    2.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    1.9034    1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.0718   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -0.5346    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   -0.8168   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -2.0656   -1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -0.9866   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.0485   -2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -0.2981   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -0.5805    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    0.1497   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    0.5563   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    1.2540   -2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260    1.5569   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    1.1783   -0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941    0.4962    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.8504    3.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.2960    3.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -0.9600    3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -1.6436    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -1.8643    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    1.4411    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447    2.6428    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    1.0184   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -0.9239    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -0.3942   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -2.2544   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -1.9861   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    0.3437   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    0.7201   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.0161   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.6945    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    0.3104   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    1.5759   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729    2.1127   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281    0.2245    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20  2  1  0
 26 21  1  0
 17  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  7 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.310  -6.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.936  -5.443   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.031  -4.197   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.499  -4.358   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.657  -2.790   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.189  -2.629   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.752  -1.544   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.468  -5.282   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.215  -8.096   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.152  -8.417   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.829  -0.757   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12                                                            
CONECT   19   11                                                            
CONECT   20   10                                                            
CONECT   21    3   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0245897
HETATM    1  C1  UNL     1      -3.169  -0.163   2.930  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.407  -0.237   1.705  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.985   0.045   1.701  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.359   0.683   2.579  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.418  -0.574   0.446  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.748   0.034   0.048  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.801  -0.876  -0.023  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.749  -0.539   0.925  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.545   0.518   0.576  1.00  0.00           C  
HETATM   10  C6  UNL     1       4.414   0.855   1.734  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.351   0.212   2.810  1.00  0.00           O  
HETATM   12  O5  UNL     1       5.345   1.903   1.682  1.00  0.00           O  
HETATM   13  C7  UNL     1       4.449   0.072  -0.545  1.00  0.00           C  
HETATM   14  O6  UNL     1       5.562  -0.535   0.039  1.00  0.00           O  
HETATM   15  C8  UNL     1       3.810  -0.817  -1.539  1.00  0.00           C  
HETATM   16  O7  UNL     1       4.449  -2.066  -1.513  1.00  0.00           O  
HETATM   17  C9  UNL     1       2.338  -0.987  -1.415  1.00  0.00           C  
HETATM   18  O8  UNL     1       1.678  -0.048  -2.209  1.00  0.00           O  
HETATM   19  C10 UNL     1      -1.585  -0.298  -0.489  1.00  0.00           C  
HETATM   20  C11 UNL     1      -2.826  -0.580   0.377  1.00  0.00           C  
HETATM   21  C12 UNL     1      -3.946   0.150  -0.186  1.00  0.00           C  
HETATM   22  C13 UNL     1      -3.895   0.556  -1.519  1.00  0.00           C  
HETATM   23  C14 UNL     1      -4.915   1.254  -2.126  1.00  0.00           C  
HETATM   24  C15 UNL     1      -6.026   1.557  -1.377  1.00  0.00           C  
HETATM   25  N2  UNL     1      -6.096   1.178  -0.105  1.00  0.00           N  
HETATM   26  C16 UNL     1      -5.094   0.496   0.482  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.571   0.850   3.037  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.498  -0.296   3.833  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.909  -0.960   3.024  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.340  -1.644   0.638  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.390  -1.864   0.270  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.984   1.441   0.328  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.145   2.643   1.024  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.841   1.018  -1.020  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.317  -0.924   0.898  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.009  -0.394  -2.568  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.948  -2.254  -2.324  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.079  -1.986  -1.873  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.275   0.344  -2.879  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.570   0.720  -0.870  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.590  -1.016  -1.319  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.004  -1.694   0.385  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.038   0.310  -2.100  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.887   1.576  -3.160  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.873   2.113  -1.809  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.228   0.224   1.495  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   20
CONECT    3    4    4    5
CONECT    5    6   19   30
CONECT    6    7
CONECT    7    8   17   31
CONECT    8    9
CONECT    9   10   13   32
CONECT   10   11   11   12
CONECT   12   33
CONECT   13   14   15   34
CONECT   14   35
CONECT   15   16   17   36
CONECT   16   37
CONECT   17   18   38
CONECT   18   39
CONECT   19   20   40   41
CONECT   20   21   42
CONECT   21   22   22   26
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   25   45
CONECT   25   26   26
CONECT   26   46
END

HMDB0245897
     RDKit          3D
3-Hydroxycotinine glucuronide
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.1689   -0.1630    2.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -0.2370    1.7054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    0.0452    1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.6827    2.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -0.5744    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.0335    0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.8765   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -0.5391    0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    0.5183    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    0.8548    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    0.2121    2.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    1.9034    1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.0718   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -0.5346    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   -0.8168   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -2.0656   -1.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -0.9866   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.0485   -2.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -0.2981   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -0.5805    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    0.1497   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    0.5563   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146    1.2540   -2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260    1.5569   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    1.1783   -0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941    0.4962    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.8504    3.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.2960    3.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -0.9600    3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -1.6436    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -1.8643    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    1.4411    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447    2.6428    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    1.0184   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171   -0.9239    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -0.3942   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -2.2544   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -1.9861   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    0.3437   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    0.7201   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -1.0161   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.6945    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    0.3104   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    1.5759   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8729    2.1127   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281    0.2245    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20  2  1  0
 26 21  1  0
 17  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  7 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
trans-3'-Hydroxycotinine O-b-D-glucuronide	Generator
trans-3'-Hydroxycotinine O-β-D-glucuronide	Generator

Chemical Formula

C₁₆H₂₀N₂O₈

Average Molecular Weight

368.342

Monoisotopic Molecular Weight

368.121965612

IUPAC Name

3,4,5-trihydroxy-6-{[1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN1C(CC(OC2OC(C(O)C(O)C2O)C(O)=O)C1=O)C1=CN=CC=C1

InChI Identifier

InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)

InChI Key

WALNNKZUGHYSCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Glycosyl compound
O-glycosyl compound
Pyrrolidinylpyridine
Alkaloid or derivatives
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyridine
Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Pyrrolidine
Tertiary carboxylic acid amide
Heteroaromatic compound
Secondary alcohol
Carboxamide group
Lactam
Azacycle
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Polyol
Acetal
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	-1.7	ALOGPS
logP	-3.3	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.01 m³·mol⁻¹	ChemAxon
Polarizability	34.82 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	182.273	30932474
DeepCCS	[M-H]-	179.915	30932474
DeepCCS	[M-2H]-	213.889	30932474
DeepCCS	[M+Na]+	189.42	30932474
AllCCS	[M+H]+	186.2	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	183.2	32859911
AllCCS	[M+Na-2H]-	182.9	32859911
AllCCS	[M+HCOO]-	182.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-9273000000-f0ddd04d53e2aff91686	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxycotinine glucuronide GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	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 - trans-3'-Hydroxycotinine O-beta-D-glucuronide 10V, Positive-QTOF	splash10-0udi-0009000000-f31746ede853a3104fc3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3'-Hydroxycotinine O-beta-D-glucuronide 20V, Positive-QTOF	splash10-002f-0913000000-d2e4ddcb49e52af6e486	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3'-Hydroxycotinine O-beta-D-glucuronide 40V, Positive-QTOF	splash10-002g-2900000000-062d5db43c9237f68fdf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3'-Hydroxycotinine O-beta-D-glucuronide 10V, Negative-QTOF	splash10-014i-0109000000-295c319ecc1fb9b293ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3'-Hydroxycotinine O-beta-D-glucuronide 20V, Negative-QTOF	splash10-0097-2903000000-e896f37e324be9418609	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3'-Hydroxycotinine O-beta-D-glucuronide 40V, Negative-QTOF	splash10-00kf-3922000000-179ec7a10cb2aeec57e9	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)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

403

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

416

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

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for trans-3'-Hydroxycotinine O-beta-D-glucuronide (HMDB0341403)

MOL for HMDB0341403 (trans-3'-Hydroxycotinine O-beta-D-glucuronide)

3D MOL for HMDB0341403 (trans-3'-Hydroxycotinine O-beta-D-glucuronide)

3D SDF for HMDB0341403 (trans-3'-Hydroxycotinine O-beta-D-glucuronide)

3D-SDF for HMDB0341403 (trans-3'-Hydroxycotinine O-beta-D-glucuronide)

PDB for HMDB0341403 (trans-3'-Hydroxycotinine O-beta-D-glucuronide)

3D PDB for HMDB0341403 (trans-3'-Hydroxycotinine O-beta-D-glucuronide)

SMILES for HMDB0341403 (trans-3'-Hydroxycotinine O-beta-D-glucuronide)

INCHI for HMDB0341403 (trans-3'-Hydroxycotinine O-beta-D-glucuronide)

Structure for HMDB0341403 (trans-3'-Hydroxycotinine O-beta-D-glucuronide)

3D Structure for HMDB0341403 (trans-3'-Hydroxycotinine O-beta-D-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra