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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-08 15:49:15 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240464

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Methylumbelliferone glucuronide

Description

4-Methylumbelliferone glucuronide, also known as 4-MUG or hymecromone glucuronide, belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Based on a literature review a significant number of articles have been published on 4-Methylumbelliferone glucuronide.

Structure

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


  Mrv1652310081917492D          

 30 32  0  0  1  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  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  1  0  0  0
 16 13  1  0  0  0  0
 17 10  2  0  0  0  0
 11 18  1  6  0  0  0
 12 19  1  1  0  0  0
 13 20  1  1  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23  7  1  0  0  0  0
 16 23  1  6  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
 11 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
 14 29  1  1  0  0  0
 16 30  1  1  0  0  0
M  END

HMDB0240464
     RDKit          3D
4-Methylumbelliferone glucuronide
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.5292   -0.9212   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846    0.3519   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253    1.5818   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    2.6960   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614    3.8486   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    2.6083   -0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    1.4801   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    1.3834   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    0.1395   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    0.1572    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -0.9460    0.0697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3443   -0.9377   -1.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -0.2851   -1.0862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4893    1.1772   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    1.7933   -1.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    1.9108   -1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301   -0.7212    0.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4464   -2.1153    0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -0.3105    1.3268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5364    1.0613    1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -1.0720    1.3290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6702   -2.4050    1.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.9850   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -0.9140   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.3156   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056   -0.7178   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -1.3674    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823   -1.6148   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    1.6086   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.2914    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -1.8704    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665   -0.5988   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    2.8924   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -0.2677   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   -2.4309   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193   -0.6490    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528    1.3328    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687   -0.6741    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -3.0217    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.9608   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.8437   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25  7  1  0
 21 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
 11 31  1  6
 13 32  1  6
 16 33  1  0
 17 34  1  6
 18 35  1  0
 19 36  1  1
 20 37  1  0
 21 38  1  1
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END


  Mrv1652310081917492D          

 30 32  0  0  1  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  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  1  0  0  0
 16 13  1  0  0  0  0
 17 10  2  0  0  0  0
 11 18  1  6  0  0  0
 12 19  1  1  0  0  0
 13 20  1  1  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23  7  1  0  0  0  0
 16 23  1  6  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
 11 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
 14 29  1  1  0  0  0
 16 30  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240464

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1

> <INCHI_KEY>
ARQXEQLMMNGFDU-JHZZJYKESA-N

> <FORMULA>
C16H16O9

> <MOLECULAR_WEIGHT>
352.295

> <EXACT_MASS>
352.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.99858818700797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.16860465666666619

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216819598567831

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9729717846538066

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279515

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
79.8233

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240464
     RDKit          3D
4-Methylumbelliferone glucuronide
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.5292   -0.9212   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846    0.3519   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253    1.5818   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    2.6960   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614    3.8486   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    2.6083   -0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    1.4801   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    1.3834   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    0.1395   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    0.1572    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -0.9460    0.0697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3443   -0.9377   -1.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -0.2851   -1.0862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4893    1.1772   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    1.7933   -1.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    1.9108   -1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301   -0.7212    0.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4464   -2.1153    0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -0.3105    1.3268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5364    1.0613    1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -1.0720    1.3290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6702   -2.4050    1.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.9850   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -0.9140   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.3156   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056   -0.7178   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -1.3674    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823   -1.6148   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    1.6086   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.2914    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -1.8704    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665   -0.5988   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    2.8924   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -0.2677   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   -2.4309   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193   -0.6490    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528    1.3328    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687   -0.6741    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -3.0217    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.9608   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.8437   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25  7  1  0
 21 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
 11 31  1  6
 13 32  1  6
 16 33  1  0
 17 34  1  6
 18 35  1  0
 19 36  1  1
 20 37  1  0
 21 38  1  1
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -5.390   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  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    6   10                                                       
CONECT    5    7    9                                                       
CONECT    6    1    4    8                                                  
CONECT    7    2    5   23                                                  
CONECT    8    3    6    9                                                  
CONECT    9    5    8   24                                                  
CONECT   10    4   17   24                                                  
CONECT   11   12   13   18   26                                             
CONECT   12   11   14   19   27                                             
CONECT   13   11   16   20   28                                             
CONECT   14   12   15   25   29                                             
CONECT   15   14   21   22                                                  
CONECT   16   13   23   25   30                                             
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   15                                                            
CONECT   22   15                                                            
CONECT   23    7   16                                                       
CONECT   24    9   10                                                       
CONECT   25   14   16                                                       
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   16                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0240464
HETATM    1  C1  UNL     1       5.529  -0.921  -0.230  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.785   0.352  -0.174  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.425   1.582  -0.176  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.609   2.696  -0.120  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.161   3.849  -0.121  1.00  0.00           O  
HETATM    6  O2  UNL     1       3.301   2.608  -0.067  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.645   1.480  -0.061  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.283   1.383  -0.006  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.617   0.140  -0.002  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.757   0.157   0.056  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.596  -0.946   0.070  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.344  -0.938  -1.085  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.524  -0.285  -1.086  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.489   1.177  -1.092  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.587   1.793  -1.089  1.00  0.00           O  
HETATM   16  O6  UNL     1      -2.332   1.911  -1.102  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.430  -0.721   0.055  1.00  0.00           C  
HETATM   18  O7  UNL     1      -4.446  -2.115   0.057  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.679  -0.311   1.327  1.00  0.00           C  
HETATM   20  O8  UNL     1      -3.536   1.061   1.411  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.408  -1.072   1.329  1.00  0.00           C  
HETATM   22  O9  UNL     1      -2.670  -2.405   1.649  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.401  -0.985  -0.057  1.00  0.00           C  
HETATM   24  C15 UNL     1       2.779  -0.914  -0.114  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.395   0.316  -0.116  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.606  -0.718  -0.422  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.477  -1.367   0.798  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.182  -1.615  -0.999  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.492   1.609  -0.221  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.715   2.291   0.036  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.991  -1.870   0.026  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.066  -0.599  -2.030  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.291   2.892  -1.257  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.417  -0.268  -0.001  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.065  -2.431  -0.648  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.319  -0.649   2.165  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.653   1.333   2.335  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.769  -0.674   2.165  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.284  -3.022   0.967  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.927  -1.961  -0.057  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.325  -1.844  -0.155  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   25
CONECT    3    4   29
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   25
CONECT    8    9   30
CONECT    9   10   23   23
CONECT   10   11
CONECT   11   12   21   31
CONECT   12   13
CONECT   13   14   17   32
CONECT   14   15   15   16
CONECT   16   33
CONECT   17   18   19   34
CONECT   18   35
CONECT   19   20   21   36
CONECT   20   37
CONECT   21   22   38
CONECT   22   39
CONECT   23   24   40
CONECT   24   25   25   41
END

HMDB0240464
     RDKit          3D
4-Methylumbelliferone glucuronide
 41 43  0  0  0  0  0  0  0  0999 V2000
    5.5292   -0.9212   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846    0.3519   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253    1.5818   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    2.6960   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614    3.8486   -0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    2.6083   -0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    1.4801   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    1.3834   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    0.1395   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    0.1572    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -0.9460    0.0697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3443   -0.9377   -1.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -0.2851   -1.0862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4893    1.1772   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    1.7933   -1.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    1.9108   -1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301   -0.7212    0.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4464   -2.1153    0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -0.3105    1.3268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5364    1.0613    1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -1.0720    1.3290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6702   -2.4050    1.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.9850   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -0.9140   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.3156   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056   -0.7178   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -1.3674    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823   -1.6148   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    1.6086   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.2914    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -1.8704    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665   -0.5988   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    2.8924   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -0.2677   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651   -2.4309   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193   -0.6490    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528    1.3328    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687   -0.6741    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -3.0217    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.9608   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.8437   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 25  7  1  0
 21 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
 11 31  1  6
 13 32  1  6
 16 33  1  0
 17 34  1  6
 18 35  1  0
 19 36  1  1
 20 37  1  0
 21 38  1  1
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Methylumbelliferyl beta-glucuronide	ChEBI
4-Methylumbelliferyl glucuronide	ChEBI
4-MUG	ChEBI
4-Methylumbelliferyl b-glucuronide	Generator
4-Methylumbelliferyl β-glucuronide	Generator
4-Methylumbelliferone b-D-glucuronide	HMDB
4-Methylumbelliferone β-D-glucuronide	HMDB
Hymecromone glucuronide	HMDB
4-Methylumbelliferyl-beta-D-glucuronide	HMDB
4-Methylumbelliferone glucuronide	ChEBI

Chemical Formula

C₁₆H₁₆O₉

Average Molecular Weight

352.295

Monoisotopic Molecular Weight

352.079432095

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1

InChI Key

ARQXEQLMMNGFDU-JHZZJYKESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin-7-o-glycoside
Coumarin o-glycoside
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Pyranone
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Hydroxy acid
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glycoside (CHEBI:1904 )
coumarins (CHEBI:1904 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240464)

Food

Fruit

Fruits (HMDB: HMDB0240464)

Vegetable

Vegetables (HMDB: HMDB0240464)

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	-0.22	ALOGPS
logP	-0.17	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.82 m³·mol⁻¹	ChemAxon
Polarizability	33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	169.874	30932474
DeepCCS	[M-H]-	167.709	30932474
DeepCCS	[M-2H]-	201.404	30932474
DeepCCS	[M+Na]+	177.033	30932474
AllCCS	[M+H]+	180.7	32859911
AllCCS	[M+H-H2O]+	177.7	32859911
AllCCS	[M+NH4]+	183.6	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	177.6	32859911
AllCCS	[M+HCOO]-	177.5	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.	3.79 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6814 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1255.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	227.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	96.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	304.6 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	332.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	292.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	672.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	321.2 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	1172.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	215.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	228.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	454.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	267.9 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	237.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methylumbelliferone glucuronide	[H][C@@]1(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4263.1	Standard polar	33892256
4-Methylumbelliferone glucuronide	[H][C@@]1(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	2938.4	Standard non polar	33892256
4-Methylumbelliferone glucuronide	[H][C@@]1(OC2=CC3=C(C=C2)C(C)=CC(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3352.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methylumbelliferone glucuronide,1TMS,isomer #1	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12	3090.0	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,1TMS,isomer #2	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=CC=C12	3076.9	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,1TMS,isomer #3	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C12	3070.0	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,1TMS,isomer #4	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C12	3085.5	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,2TMS,isomer #1	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=CC=C12	3053.9	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,2TMS,isomer #2	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C12	3060.5	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,2TMS,isomer #3	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C12	3052.7	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,2TMS,isomer #4	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=CC=C12	3037.9	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,2TMS,isomer #5	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C12	3054.1	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,2TMS,isomer #6	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C12	3048.5	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,3TMS,isomer #1	CC1=CC(=O)OC2=CC(O[C@@H]3O[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]3O)=CC=C12	3067.2	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,3TMS,isomer #2	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=CC=C12	3086.1	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,3TMS,isomer #3	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C12	3072.1	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,3TMS,isomer #4	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC=C12	3070.4	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,4TMS,isomer #1	CC1=CC(=O)OC2=CC(O[C@@H]3O[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]3O[Si](C)(C)C)=CC=C12	3156.2	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12	3392.2	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=CC=C12	3359.7	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,1TBDMS,isomer #3	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=CC=C12	3364.3	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,1TBDMS,isomer #4	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C12	3385.3	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(O[C@@H]3O[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]3O)=CC=C12	3606.1	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,2TBDMS,isomer #2	CC1=CC(=O)OC2=CC(O[C@@H]3O[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]3O)=CC=C12	3588.5	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,2TBDMS,isomer #3	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C12	3606.1	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,2TBDMS,isomer #4	CC1=CC(=O)OC2=CC(O[C@@H]3O[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]3O)=CC=C12	3568.6	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,2TBDMS,isomer #5	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C12	3586.1	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,2TBDMS,isomer #6	CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=CC=C12	3589.0	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,3TBDMS,isomer #1	CC1=CC(=O)OC2=CC(O[C@@H]3O[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]3O)=CC=C12	3786.3	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,3TBDMS,isomer #2	CC1=CC(=O)OC2=CC(O[C@@H]3O[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]3O[Si](C)(C)C(C)(C)C)=CC=C12	3828.6	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,3TBDMS,isomer #3	CC1=CC(=O)OC2=CC(O[C@@H]3O[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]3O[Si](C)(C)C(C)(C)C)=CC=C12	3789.3	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,3TBDMS,isomer #4	CC1=CC(=O)OC2=CC(O[C@@H]3O[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]3O[Si](C)(C)C(C)(C)C)=CC=C12	3790.2	Semi standard non polar	33892256
4-Methylumbelliferone glucuronide,4TBDMS,isomer #1	CC1=CC(=O)OC2=CC(O[C@@H]3O[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]3O[Si](C)(C)C(C)(C)C)=CC=C12	3993.3	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-Methylumbelliferone 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 40V, Positive-QTOF	splash10-004i-0900000000-79aba5b5b355fd394e8a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 10V, Positive-QTOF	splash10-004i-0900000000-696c689a35ca7f93c50b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 20V, Positive-QTOF	splash10-004i-0900000000-4812341730fbb5fccf56	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 45V, Positive-QTOF	splash10-004i-0900000000-73c633dd3fad5d9972ea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 35V, Positive-QTOF	splash10-004i-0900000000-4ba618c7bd3786de3b6f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 15V, Positive-QTOF	splash10-004i-0900000000-7ed563397452830d1cd0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 20V, Positive-QTOF	splash10-004i-0900000000-971db98d6f938415ef32	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 55V, Positive-QTOF	splash10-004i-0900000000-a77a898beecc7afa6dc0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 70V, Positive-QTOF	splash10-004i-0900000000-36850f8ae62f4ca80353	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 10V, Positive-QTOF	splash10-004i-0904000000-d00bd023e4d865824a5b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 10V, Positive-QTOF	splash10-0fb9-0908000000-8437d43ca21fb7f56c8d	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 20V, Positive-QTOF	splash10-004i-0901000000-59b75ff8e7cbdb44284e	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 40V, Positive-QTOF	splash10-004r-1900000000-a84768a64b91c0d85c85	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 10V, Negative-QTOF	splash10-0zi0-1619000000-702aaeb826fa749a707b	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 20V, Negative-QTOF	splash10-004i-1912000000-d4e5faeb7a26a7e58dbb	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 40V, Negative-QTOF	splash10-004i-2900000000-3c6fcb46abbd23754dfe	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 10V, Positive-QTOF	splash10-004i-0902000000-4b5ceb4db804228cba97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 20V, Positive-QTOF	splash10-004i-0912000000-6e7ac32c8733bca2ee8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 40V, Positive-QTOF	splash10-056r-2693000000-13ebe8d0a5647ce4ca90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 10V, Negative-QTOF	splash10-004i-0901000000-eeb5e2244aec06f27125	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 20V, Negative-QTOF	splash10-004i-1900000000-99bba18b20877a24b6c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylumbelliferone glucuronide 40V, Negative-QTOF	splash10-004i-2900000000-b3619320fda1a2d0ef7f	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093643

KNApSAcK ID

Not Available

Chemspider ID

82667

KEGG Compound ID

C11584

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91553

PDB ID

Not Available

ChEBI ID

1904

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4-Methylumbelliferone glucuronide (HMDB0240464)

MOL for HMDB0240464 (4-Methylumbelliferone glucuronide)

3D MOL for HMDB0240464 (4-Methylumbelliferone glucuronide)

3D SDF for HMDB0240464 (4-Methylumbelliferone glucuronide)

3D-SDF for HMDB0240464 (4-Methylumbelliferone glucuronide)

PDB for HMDB0240464 (4-Methylumbelliferone glucuronide)

3D PDB for HMDB0240464 (4-Methylumbelliferone glucuronide)

SMILES for HMDB0240464 (4-Methylumbelliferone glucuronide)

INCHI for HMDB0240464 (4-Methylumbelliferone glucuronide)

Structure for HMDB0240464 (4-Methylumbelliferone glucuronide)

3D Structure for HMDB0240464 (4-Methylumbelliferone glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra