Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:35:52 UTC

Update Date

2021-09-26 23:03:09 UTC

HMDB ID

HMDB0251264

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diflunisal glucuronide ether

Description

Diflunisal glucuronide ether belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review a significant number of articles have been published on Diflunisal glucuronide ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diflunisal glucuronide ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diflunisal glucuronide ether is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112110362D          

 30 32  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -1.4289   -1.6500    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
   -0.7145   -0.4125    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
   -1.4289    0.8250    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 F   0  0  0  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
   -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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END

HMDB0251264
     RDKit          3D
Diflunisal glucuronide ether
 46 48  0  0  0  0  0  0  0  0999 V2000
   -2.0987    1.5936    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    2.0705    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    3.3602    1.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    1.2860    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    1.8358    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    1.1641    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    1.7377    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    1.5511    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250    2.0433    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674    2.7463    2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744    3.2519    2.4033 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    2.9376    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    2.4353    2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    2.6199    3.3692 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -0.1193    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -0.7012    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.0154    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -0.5327   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -1.7678   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -1.6591   -2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -1.6764   -2.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -0.2903   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    0.6574   -2.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -0.0079   -3.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -2.3518   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -3.7523   -1.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -2.1220   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -0.8497    0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -2.5467    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -3.9142   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    4.0644    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    2.8489    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.9990   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0626    1.8811    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    3.4908    3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -0.6629    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.7274   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -2.3853   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -2.1611   -3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.6303   -2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105   -2.0571   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954   -4.1356   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693   -2.8241    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123   -0.3546   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -2.4563    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -4.1341   -0.7840 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  6 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17  4  1  0
 29 19  1  0
 13  7  1  0
  3 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
 30 46  1  0
M  END

  Mrv1652309112110362D          

 30 32  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -1.4289   -1.6500    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
   -0.7145   -0.4125    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
   -1.4289    0.8250    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 F   0  0  0  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
   -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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251264

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2=C(C=C(C=C2)C2=C(F)C=C(F)C=C2)C(O)=O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(10(5-7)17(25)26)29-19-15(24)13(22)14(23)16(30-19)18(27)28/h1-6,13-16,19,22-24H,(H,25,26)(H,27,28)

> <INCHI_KEY>
RBZXVQOCMCPTHC-UHFFFAOYSA-N

> <FORMULA>
C19H16F2O9

> <MOLECULAR_WEIGHT>
426.325

> <EXACT_MASS>
426.076238421

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.67283806363899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({2',4'-difluoro-[1,1'-biphenyl]-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.3120990816666662

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9213623419316623

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9520301209273194

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270518426387

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
92.8759

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2',4'-difluoro-[1,1'-biphenyl]-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251264
     RDKit          3D
Diflunisal glucuronide ether
 46 48  0  0  0  0  0  0  0  0999 V2000
   -2.0987    1.5936    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    2.0705    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    3.3602    1.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    1.2860    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    1.8358    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    1.1641    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    1.7377    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    1.5511    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250    2.0433    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674    2.7463    2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744    3.2519    2.4033 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    2.9376    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    2.4353    2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    2.6199    3.3692 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -0.1193    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -0.7012    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.0154    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -0.5327   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -1.7678   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -1.6591   -2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -1.6764   -2.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -0.2903   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    0.6574   -2.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -0.0079   -3.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -2.3518   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -3.7523   -1.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -2.1220   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -0.8497    0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -2.5467    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -3.9142   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    4.0644    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    2.8489    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.9990   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0626    1.8811    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    3.4908    3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -0.6629    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.7274   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -2.3853   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -2.1611   -3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.6303   -2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105   -2.0571   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954   -4.1356   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693   -2.8241    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123   -0.3546   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -2.4563    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -4.1341   -0.7840 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  6 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17  4  1  0
 29 19  1  0
 13  7  1  0
  3 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
 30 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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0      -1.334   3.850   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0      -4.001  -0.770   0.000  0.00  0.00           F+0
HETATM   15  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    8                                                            
CONECT   15    4   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   30                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29   21                                                            
CONECT   30   20                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0251264
HETATM    1  O1  UNL     1      -2.099   1.594   0.309  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.016   2.071   0.670  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.970   3.360   1.162  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.210   1.286   0.580  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.413   1.836   1.001  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.608   1.164   0.956  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.876   1.738   1.397  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.970   1.551   0.579  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.225   2.043   0.882  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.367   2.746   2.055  1.00  0.00           C  
HETATM   11  F1  UNL     1       7.574   3.252   2.403  1.00  0.00           F  
HETATM   12  C9  UNL     1       5.269   2.938   2.884  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.022   2.435   2.559  1.00  0.00           C  
HETATM   14  F2  UNL     1       2.939   2.620   3.369  1.00  0.00           F  
HETATM   15  C11 UNL     1       2.582  -0.119   0.464  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.383  -0.701   0.032  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.200  -0.015   0.084  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.975  -0.533  -0.320  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.329  -1.768  -0.834  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.686  -1.659  -2.132  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.972  -1.676  -2.528  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.448  -0.290  -2.746  1.00  0.00           C  
HETATM   23  O5  UNL     1      -2.664   0.657  -2.570  1.00  0.00           O  
HETATM   24  O6  UNL     1      -4.738  -0.008  -3.138  1.00  0.00           O  
HETATM   25  C17 UNL     1      -3.971  -2.352  -1.636  1.00  0.00           C  
HETATM   26  O7  UNL     1      -3.925  -3.752  -1.829  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.708  -2.122  -0.172  1.00  0.00           C  
HETATM   28  O8  UNL     1      -3.988  -0.850   0.247  1.00  0.00           O  
HETATM   29  C19 UNL     1      -2.271  -2.547   0.053  1.00  0.00           C  
HETATM   30  O9  UNL     1      -2.222  -3.914  -0.281  1.00  0.00           O  
HETATM   31  H1  UNL     1      -0.307   4.064   0.873  1.00  0.00           H  
HETATM   32  H2  UNL     1       1.435   2.849   1.389  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.898   0.999  -0.361  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.063   1.881   0.221  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.380   3.491   3.808  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.503  -0.663   0.421  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.430  -1.727  -0.350  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.369  -2.385  -0.823  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.091  -2.161  -3.558  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.362   0.630  -2.703  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.010  -2.057  -1.848  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.795  -4.136  -2.021  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.369  -2.824   0.380  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.612  -0.355  -0.314  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.041  -2.456   1.112  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.406  -4.134  -0.784  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   31
CONECT    4    5    5   17
CONECT    5    6   32
CONECT    6    7   15   15
CONECT    7    8    8   13
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   12
CONECT   12   13   13   35
CONECT   13   14
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   17   18
CONECT   18   19
CONECT   19   20   29   38
CONECT   20   21
CONECT   21   22   25   39
CONECT   22   23   23   24
CONECT   24   40
CONECT   25   26   27   41
CONECT   26   42
CONECT   27   28   29   43
CONECT   28   44
CONECT   29   30   45
CONECT   30   46
END

HMDB0251264
     RDKit          3D
Diflunisal glucuronide ether
 46 48  0  0  0  0  0  0  0  0999 V2000
   -2.0987    1.5936    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    2.0705    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    3.3602    1.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    1.2860    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    1.8358    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    1.1641    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    1.7377    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    1.5511    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250    2.0433    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674    2.7463    2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744    3.2519    2.4033 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    2.9376    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    2.4353    2.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    2.6199    3.3692 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -0.1193    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -0.7012    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.0154    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -0.5327   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -1.7678   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -1.6591   -2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -1.6764   -2.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -0.2903   -2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    0.6574   -2.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -0.0079   -3.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -2.3518   -1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -3.7523   -1.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -2.1220   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -0.8497    0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -2.5467    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -3.9142   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074    4.0644    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    2.8489    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.9990   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0626    1.8811    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    3.4908    3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -0.6629    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -1.7274   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -2.3853   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -2.1611   -3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.6303   -2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105   -2.0571   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7954   -4.1356   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693   -2.8241    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123   -0.3546   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -2.4563    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -4.1341   -0.7840 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  6 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17  4  1  0
 29 19  1  0
 13  7  1  0
  3 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
 27 43  1  0
 28 44  1  0
 29 45  1  0
 30 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆F₂O₉

Average Molecular Weight

426.325

Monoisotopic Molecular Weight

426.076238421

IUPAC Name

6-({2',4'-difluoro-[1,1'-biphenyl]-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({2',4'-difluoro-[1,1'-biphenyl]-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=C(C=C(C=C2)C2=C(F)C=C(F)C=C2)C(O)=O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(10(5-7)17(25)26)29-19-15(24)13(22)14(23)16(30-19)18(27)28/h1-6,13-16,19,22-24H,(H,25,26)(H,27,28)

InChI Key

RBZXVQOCMCPTHC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Biphenyl
Hexose monosaccharide
O-glycosyl compound
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
Beta-hydroxy acid
Fluorobenzene
Halobenzene
Monocyclic benzene moiety
Fatty acyl
Aryl halide
Dicarboxylic acid or derivatives
Benzenoid
Aryl fluoride
Pyran
Monosaccharide
Hydroxy acid
Oxane
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Polyol
Acetal
Organoheterocyclic compound
Organohalogen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organofluoride
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	0.85	ALOGPS
logP	1.31	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.88 m³·mol⁻¹	ChemAxon
Polarizability	37.67 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]+	193.039	30932474
DeepCCS	[M-H]-	190.681	30932474
DeepCCS	[M-2H]-	224.199	30932474
DeepCCS	[M+Na]+	199.427	30932474
AllCCS	[M+H]+	193.4	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	195.6	32859911
AllCCS	[M+Na]+	196.2	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	188.5	32859911
AllCCS	[M+HCOO]-	188.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diflunisal glucuronide ether	OC1C(O)C(OC2=C(C=C(C=C2)C2=C(F)C=C(F)C=C2)C(O)=O)OC(C1O)C(O)=O	4309.0	Standard polar	33892256
Diflunisal glucuronide ether	OC1C(O)C(OC2=C(C=C(C=C2)C2=C(F)C=C(F)C=C2)C(O)=O)OC(C1O)C(O)=O	3411.8	Standard non polar	33892256
Diflunisal glucuronide ether	OC1C(O)C(OC2=C(C=C(C=C2)C2=C(F)C=C(F)C=C2)C(O)=O)OC(C1O)C(O)=O	3374.6	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 - Diflunisal glucuronide ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9134200000-33e59a53877ca6292187	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diflunisal glucuronide ether GC-MS (TMS_3_8) - 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 - Diflunisal glucuronide ether 10V, Positive-QTOF	splash10-004i-0140900000-b8871224218d5ea96d8c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diflunisal glucuronide ether 20V, Positive-QTOF	splash10-0kai-0295300000-3d5d285103e2f19a69e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diflunisal glucuronide ether 40V, Positive-QTOF	splash10-0f89-2291000000-8b504f8495acfdc53948	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diflunisal glucuronide ether 10V, Negative-QTOF	splash10-06tb-0085900000-d080fce9422eeae957ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diflunisal glucuronide ether 20V, Negative-QTOF	splash10-0a4i-2093100000-b1c7af9009b5c8cb4680	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diflunisal glucuronide ether 40V, Negative-QTOF	splash10-0a4i-1190000000-a86b480089f5cab916c9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78302010

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Diflunisal glucuronide ether (HMDB0251264)

MOL for HMDB0251264 (Diflunisal glucuronide ether)

3D MOL for HMDB0251264 (Diflunisal glucuronide ether)

3D SDF for HMDB0251264 (Diflunisal glucuronide ether)

3D-SDF for HMDB0251264 (Diflunisal glucuronide ether)

PDB for HMDB0251264 (Diflunisal glucuronide ether)

3D PDB for HMDB0251264 (Diflunisal glucuronide ether)

SMILES for HMDB0251264 (Diflunisal glucuronide ether)

INCHI for HMDB0251264 (Diflunisal glucuronide ether)

Structure for HMDB0251264 (Diflunisal glucuronide ether)

3D Structure for HMDB0251264 (Diflunisal glucuronide ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra