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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 17:01:56 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240564

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Umbelliferone glucuronide

Description

Umbelliferone glucuronide, also known as 7-hydroxycoumarin 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 very few articles have been published on Umbelliferone glucuronide.

Structure

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


  Mrv1652310111919012D          

 29 31  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -0.7145    1.2375    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
    0.7145    1.2375    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  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
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
    0.0000    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
    3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  1  0  0  0
 12 19  1  1  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 15 22  1  6  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 10 25  1  1  0  0  0
 11 26  1  6  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
 15 29  1  1  0  0  0
M  END

HMDB0240564
     RDKit          3D
Umbelliferone glucuronide
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.0081    1.4472   -2.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187    1.5038   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    2.7678   -1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    0.2685   -1.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8180    0.5738   -1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.4463   -0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2478    0.0141    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    0.0918    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -0.2790   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -0.1701   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    0.3190    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    0.4154    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686    0.9130    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765    1.2753    2.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    1.7281    4.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    1.1660    2.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.6929    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    0.5916    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -1.6907   -0.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0997   -2.3844   -1.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -1.3525    0.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9341   -0.6893    1.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -0.5428   -0.5615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7197   -1.3993   -1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153    3.2363   -2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -0.3231   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -0.7546   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -0.6701   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -0.4707   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799    0.1128   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    1.0049    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    0.8988    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -2.3257    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -2.6083   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -2.3087    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -0.9423    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746    0.1650   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -1.4323   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 18  8  1  0
 17 11  1  0
  3 25  1  0
  4 26  1  6
  6 27  1  6
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 18 32  1  0
 19 33  1  1
 20 34  1  0
 21 35  1  1
 22 36  1  0
 23 37  1  1
 24 38  1  0
M  END


  Mrv1652310111919012D          

 29 31  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -0.7145    1.2375    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
    0.7145    1.2375    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  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
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
    0.0000    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
    3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  1  0  0  0
 12 19  1  1  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 15 22  1  6  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 10 25  1  1  0  0  0
 11 26  1  6  0  0  0
 12 27  1  6  0  0  0
 13 28  1  1  0  0  0
 15 29  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240564

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
PRYLPCLGPXGILY-DKBOKBLXSA-N

> <FORMULA>
C15H14O9

> <MOLECULAR_WEIGHT>
338.268

> <EXACT_MASS>
338.063782031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.877298495265983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.4679992616666662

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21681959858008

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.979381992562083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279444

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
75.5413

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxycoumarin glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240564
     RDKit          3D
Umbelliferone glucuronide
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.0081    1.4472   -2.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187    1.5038   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    2.7678   -1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    0.2685   -1.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8180    0.5738   -1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.4463   -0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2478    0.0141    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    0.0918    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -0.2790   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -0.1701   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    0.3190    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    0.4154    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686    0.9130    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765    1.2753    2.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    1.7281    4.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    1.1660    2.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.6929    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    0.5916    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -1.6907   -0.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0997   -2.3844   -1.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -1.3525    0.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9341   -0.6893    1.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -0.5428   -0.5615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7197   -1.3993   -1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153    3.2363   -2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -0.3231   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -0.7546   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -0.6701   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -0.4707   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799    0.1128   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    1.0049    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    0.8988    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -2.3257    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -2.6083   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -2.3087    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -0.9423    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746    0.1650   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -1.4323   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 18  8  1  0
 17 11  1  0
  3 25  1  0
  4 26  1  6
  6 27  1  6
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 18 32  1  0
 19 33  1  1
 20 34  1  0
 21 35  1  1
 22 36  1  0
 23 37  1  1
 24 38  1  0
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0       6.668  10.010   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.335   7.700   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    9                                                       
CONECT    5    7    8                                                       
CONECT    6    1    2    8                                                  
CONECT    7    3    5   22                                                  
CONECT    8    5    6   23                                                  
CONECT    9    4   16   23                                                  
CONECT   10   11   12   17   25                                             
CONECT   11   10   13   18   26                                             
CONECT   12   10   15   19   27                                             
CONECT   13   11   14   24   28                                             
CONECT   14   13   20   21                                                  
CONECT   15   12   22   24   29                                             
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   14                                                            
CONECT   21   14                                                            
CONECT   22    7   15                                                       
CONECT   23    8    9                                                       
CONECT   24   13   15                                                       
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   15                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0240564
HETATM    1  O1  UNL     1      -5.008   1.447  -2.293  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.819   1.504  -1.877  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.247   2.768  -1.784  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.077   0.268  -1.507  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.818   0.574  -1.087  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.042  -0.446  -0.617  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.248   0.014   0.429  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.129   0.092   0.465  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.982  -0.279  -0.547  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.374  -0.170  -0.436  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.953   0.319   0.705  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.334   0.415   0.787  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.869   0.913   1.955  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.976   1.275   2.951  1.00  0.00           C  
HETATM   15  O5  UNL     1       5.485   1.728   4.011  1.00  0.00           O  
HETATM   16  O6  UNL     1       3.684   1.166   2.828  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.106   0.693   1.725  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.739   0.592   1.630  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.810  -1.691  -0.237  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.100  -2.384  -1.405  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.129  -1.353   0.422  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.934  -0.689   1.635  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.903  -0.543  -0.562  1.00  0.00           C  
HETATM   24  O9  UNL     1      -4.720  -1.399  -1.298  1.00  0.00           O  
HETATM   25  H1  UNL     1      -2.815   3.236  -2.574  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.978  -0.323  -2.443  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.387  -0.755  -1.452  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.563  -0.670  -1.466  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.014  -0.471  -1.251  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.980   0.113  -0.034  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.933   1.005   2.061  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.107   0.899   2.460  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.162  -2.326   0.385  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.312  -2.608  -1.943  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.663  -2.309   0.592  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.050  -0.942   2.024  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.575   0.165  -0.013  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.433  -1.432  -2.240  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   23   26
CONECT    5    6
CONECT    6    7   19   27
CONECT    7    8
CONECT    8    9    9   18
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   17
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   18
CONECT   18   32
CONECT   19   20   21   33
CONECT   20   34
CONECT   21   22   23   35
CONECT   22   36
CONECT   23   24   37
CONECT   24   38
END

HMDB0240564
     RDKit          3D
Umbelliferone glucuronide
 38 40  0  0  0  0  0  0  0  0999 V2000
   -5.0081    1.4472   -2.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187    1.5038   -1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    2.7678   -1.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    0.2685   -1.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8180    0.5738   -1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.4463   -0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2478    0.0141    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    0.0918    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -0.2790   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -0.1701   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    0.3190    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    0.4154    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686    0.9130    1.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765    1.2753    2.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    1.7281    4.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    1.1660    2.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.6929    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    0.5916    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -1.6907   -0.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0997   -2.3844   -1.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -1.3525    0.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9341   -0.6893    1.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -0.5428   -0.5615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7197   -1.3993   -1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153    3.2363   -2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -0.3231   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -0.7546   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -0.6701   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -0.4707   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799    0.1128   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    1.0049    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    0.8988    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -2.3257    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -2.6083   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -2.3087    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496   -0.9423    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746    0.1650   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -1.4323   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  4  1  0
 18  8  1  0
 17 11  1  0
  3 25  1  0
  4 26  1  6
  6 27  1  6
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 18 32  1  0
 19 33  1  1
 20 34  1  0
 21 35  1  1
 22 36  1  0
 23 37  1  1
 24 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-oxo-2H-1-Benzopyran-7-yl beta-D-glucopyranosiduronic acid	ChEBI
7-Hydroxycoumarin glucuronide	ChEBI
7-Hydroxycoumarin O-glucuronide	ChEBI
2-oxo-2H-1-Benzopyran-7-yl b-D-glucopyranosiduronate	Generator
2-oxo-2H-1-Benzopyran-7-yl b-D-glucopyranosiduronic acid	Generator
2-oxo-2H-1-Benzopyran-7-yl beta-D-glucopyranosiduronate	Generator
2-oxo-2H-1-Benzopyran-7-yl β-D-glucopyranosiduronate	Generator
2-oxo-2H-1-Benzopyran-7-yl β-D-glucopyranosiduronic acid	Generator
7-Hydroxycoumarin O(7)-glucosiduronate	HMDB

Chemical Formula

C₁₅H₁₄O₉

Average Molecular Weight

338.268

Monoisotopic Molecular Weight

338.063782031

IUPAC Name

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

Traditional Name

7-hydroxycoumarin glucuronide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1

InChI Key

PRYLPCLGPXGILY-DKBOKBLXSA-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

beta-D-glucosiduronic acid (CHEBI:33678 )

Ontology

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	-0.5	ALOGPS
logP	-0.47	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.98	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	75.54 m³·mol⁻¹	ChemAxon
Polarizability	30.88 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]+	165.7	30932474
DeepCCS	[M-H]-	163.231	30932474
DeepCCS	[M-2H]-	197.491	30932474
DeepCCS	[M+Na]+	172.878	30932474
AllCCS	[M+H]+	176.2	32859911
AllCCS	[M+H-H2O]+	173.1	32859911
AllCCS	[M+NH4]+	179.1	32859911
AllCCS	[M+Na]+	179.9	32859911
AllCCS	[M-H]-	172.9	32859911
AllCCS	[M+Na-2H]-	172.5	32859911
AllCCS	[M+HCOO]-	172.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Umbelliferone glucuronide	[H][C@@]1(OC2=CC3=C(C=CC(=O)O3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	4264.5	Standard polar	33892256
Umbelliferone glucuronide	[H][C@@]1(OC2=CC3=C(C=CC(=O)O3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	2833.6	Standard non polar	33892256
Umbelliferone glucuronide	[H][C@@]1(OC2=CC3=C(C=CC(=O)O3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3284.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Umbelliferone glucuronide,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	3062.7	Semi standard non polar	33892256
Umbelliferone glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@H]1O	3053.6	Semi standard non polar	33892256
Umbelliferone glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C=CC(=O)OC3=C2)O[C@H](C(=O)O)[C@H]1O	3056.8	Semi standard non polar	33892256
Umbelliferone glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C=CC(=O)OC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3071.1	Semi standard non polar	33892256
Umbelliferone glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3005.8	Semi standard non polar	33892256
Umbelliferone glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3001.7	Semi standard non polar	33892256
Umbelliferone glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3010.1	Semi standard non polar	33892256
Umbelliferone glucuronide,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3023.5	Semi standard non polar	33892256
Umbelliferone glucuronide,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3007.0	Semi standard non polar	33892256
Umbelliferone glucuronide,2TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@@H]1O[Si](C)(C)C	3010.8	Semi standard non polar	33892256
Umbelliferone glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3037.8	Semi standard non polar	33892256
Umbelliferone glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3055.9	Semi standard non polar	33892256
Umbelliferone glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3038.4	Semi standard non polar	33892256
Umbelliferone glucuronide,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C=CC(=O)OC3=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3044.1	Semi standard non polar	33892256
Umbelliferone glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3118.5	Semi standard non polar	33892256
Umbelliferone glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O	3362.4	Semi standard non polar	33892256
Umbelliferone glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@H]1O	3339.0	Semi standard non polar	33892256
Umbelliferone glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C=CC(=O)OC3=C2)O[C@H](C(=O)O)[C@H]1O	3354.9	Semi standard non polar	33892256
Umbelliferone glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C=CC(=O)OC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3368.8	Semi standard non polar	33892256
Umbelliferone glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3598.9	Semi standard non polar	33892256
Umbelliferone glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3577.1	Semi standard non polar	33892256
Umbelliferone glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3598.0	Semi standard non polar	33892256
Umbelliferone glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3580.2	Semi standard non polar	33892256
Umbelliferone glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3565.9	Semi standard non polar	33892256
Umbelliferone glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3586.4	Semi standard non polar	33892256
Umbelliferone glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3783.0	Semi standard non polar	33892256
Umbelliferone glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3820.4	Semi standard non polar	33892256
Umbelliferone glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3778.7	Semi standard non polar	33892256
Umbelliferone glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C3C=CC(=O)OC3=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3790.7	Semi standard non polar	33892256
Umbelliferone glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C=CC(=O)OC3=C2)[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	3999.4	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 - Umbelliferone 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 - Umbelliferone glucuronide 10V, Positive-QTOF	splash10-03di-0903000000-4b0f2205dbb542cb7d56	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliferone glucuronide 20V, Positive-QTOF	splash10-03di-0900000000-5addba3a6ae66254eeb6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliferone glucuronide 40V, Positive-QTOF	splash10-03di-1920000000-40b88048789a2d97d3df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliferone glucuronide 10V, Negative-QTOF	splash10-03di-0901000000-0c201de8e73767ab82d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliferone glucuronide 20V, Negative-QTOF	splash10-03di-2902000000-495559be14923f1eaf16	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Umbelliferone glucuronide 40V, Negative-QTOF	splash10-03xr-2900000000-12637ee626dfa0837787	2021-09-23	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

FDB093763

KNApSAcK ID

Not Available

Chemspider ID

111757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125641

PDB ID

Not Available

ChEBI ID

33678

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 Umbelliferone glucuronide (HMDB0240564)

MOL for HMDB0240564 (Umbelliferone glucuronide)

3D MOL for HMDB0240564 (Umbelliferone glucuronide)

3D SDF for HMDB0240564 (Umbelliferone glucuronide)

3D-SDF for HMDB0240564 (Umbelliferone glucuronide)

PDB for HMDB0240564 (Umbelliferone glucuronide)

3D PDB for HMDB0240564 (Umbelliferone glucuronide)

SMILES for HMDB0240564 (Umbelliferone glucuronide)

INCHI for HMDB0240564 (Umbelliferone glucuronide)

Structure for HMDB0240564 (Umbelliferone glucuronide)

3D Structure for HMDB0240564 (Umbelliferone glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra