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Showing metabocard for Diflunisal glucuronide ester (HMDB0251263)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:35:48 UTC
Update Date2021-09-26 23:03:09 UTC
HMDB IDHMDB0251263
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiflunisal glucuronide ester
DescriptionDiflunisal glucuronide ester belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on Diflunisal glucuronide ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diflunisal glucuronide ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diflunisal glucuronide ester 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251263 (Diflunisal glucuronide ester)


  Mrv1652309112110362D          

 30 32  0  0  0  0            999 V2000
    0.7145   -2.8875    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
    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
   -0.7145   -2.8875    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
    0.0000   -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
   -0.0000    0.0000    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
    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 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 F   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 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
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    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
    0.0000   -4.9500    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
 17 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
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
 19 29  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251263 (Diflunisal glucuronide ester)

HMDB0251263
     RDKit          3D
Diflunisal glucuronide ester
 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.0263    1.2793   -0.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    0.0422   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -0.5608    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    0.0638   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    0.1295    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    1.0855    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    1.2774    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    0.6008    2.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1792    2.1711    1.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604    0.7210   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122    0.6587   -0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231   -0.6611   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992   -1.4845    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -0.5635   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -1.8726   -1.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -0.6050    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.1071    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -0.4610    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    0.2836    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    1.0906   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    1.8104   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    1.7027   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    2.3967   -0.2615 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456    0.8966    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799    0.1945    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024   -0.6010    2.1763 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -1.7777    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -2.5163    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.9103    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -2.7188    0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    1.1375   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    2.0748    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    1.9006    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    1.3993   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9898    1.1024   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530   -1.0910   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783   -2.0251    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999    0.0172   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -2.4987   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    1.1414   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403    1.1724   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    2.4369   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    0.8365    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.2178    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -3.5538    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -2.6115    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 18 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 14  4  1  0
 29 16  1  0
 25 19  1  0
  4 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
 27 44  1  0
 28 45  1  0
 30 46  1  0
M  END
Download

3D SDF for HMDB0251263 (Diflunisal glucuronide ester)


  Mrv1652309112110362D          

 30 32  0  0  0  0            999 V2000
    0.7145   -2.8875    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
    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
   -0.7145   -2.8875    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
    0.0000   -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
   -0.0000    0.0000    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
    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 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 F   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 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
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    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
    0.0000   -4.9500    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
 17 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
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
 19 29  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251263

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
HDNSISKAKJZJPR-UHFFFAOYSA-N

> <FORMULA>
C19H16F2O9

> <MOLECULAR_WEIGHT>
426.325

> <EXACT_MASS>
426.076238421

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.86107717886284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
2.162099081666666

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.399133891965924

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0410954002825146

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869065442664946

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
93.1627

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251263 (Diflunisal glucuronide ester)

HMDB0251263
     RDKit          3D
Diflunisal glucuronide ester
 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.0263    1.2793   -0.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    0.0422   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -0.5608    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    0.0638   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462    0.1295    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    1.0855    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    1.2774    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    0.6008    2.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1792    2.1711    1.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604    0.7210   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122    0.6587   -0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231   -0.6611   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992   -1.4845    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -0.5635   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -1.8726   -1.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -0.6050    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.1071    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -0.4610    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    0.2836    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    1.0906   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    1.8104   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2944    1.7027   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    2.3967   -0.2615 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456    0.8966    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799    0.1945    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024   -0.6010    2.1763 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -1.7777    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -2.5163    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -1.9103    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -2.7188    0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    1.1375   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    2.0748    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    1.9006    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    1.3993   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9898    1.1024   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530   -1.0910   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783   -2.0251    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999    0.0172   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -2.4987   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    1.1414   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403    1.1724   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    2.4369   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    0.8365    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.2178    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -3.5538    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -2.6115    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 18 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 14  4  1  0
 29 16  1  0
 25 19  1  0
  4 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
 27 44  1  0
 28 45  1  0
 30 46  1  0
M  END
Download

PDB for HMDB0251263 (Diflunisal glucuronide ester)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0      -0.000   1.540   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0      -2.667  -3.080   0.000  0.00  0.00           F+0
HETATM   15  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667  -9.240   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  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
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   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21                                                            
CONECT   28   20                                                            
CONECT   29   19                                                            
CONECT   30    3                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END
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3D PDB for HMDB0251263 (Diflunisal glucuronide ester)

COMPND    HMDB0251263
HETATM    1  O1  UNL     1      -0.026   1.279  -0.412  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.031   0.042  -0.071  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.205  -0.561   0.021  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.428   0.064  -0.222  1.00  0.00           C  
HETATM    5  O3  UNL     1      -3.246   0.130   0.905  1.00  0.00           O  
HETATM    6  C3  UNL     1      -4.227   1.085   0.648  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.126   1.277   1.809  1.00  0.00           C  
HETATM    8  O4  UNL     1      -4.926   0.601   2.842  1.00  0.00           O  
HETATM    9  O5  UNL     1      -6.179   2.171   1.804  1.00  0.00           O  
HETATM   10  C5  UNL     1      -5.060   0.721  -0.565  1.00  0.00           C  
HETATM   11  O6  UNL     1      -6.412   0.659  -0.266  1.00  0.00           O  
HETATM   12  C6  UNL     1      -4.623  -0.661  -1.010  1.00  0.00           C  
HETATM   13  O7  UNL     1      -4.699  -1.484   0.135  1.00  0.00           O  
HETATM   14  C7  UNL     1      -3.160  -0.563  -1.390  1.00  0.00           C  
HETATM   15  O8  UNL     1      -2.709  -1.873  -1.580  1.00  0.00           O  
HETATM   16  C8  UNL     1       1.292  -0.605   0.180  1.00  0.00           C  
HETATM   17  C9  UNL     1       2.488   0.107   0.056  1.00  0.00           C  
HETATM   18  C10 UNL     1       3.720  -0.461   0.283  1.00  0.00           C  
HETATM   19  C11 UNL     1       4.965   0.284   0.153  1.00  0.00           C  
HETATM   20  C12 UNL     1       5.125   1.091  -0.948  1.00  0.00           C  
HETATM   21  C13 UNL     1       6.305   1.810  -1.092  1.00  0.00           C  
HETATM   22  C14 UNL     1       7.294   1.703  -0.130  1.00  0.00           C  
HETATM   23  F1  UNL     1       8.443   2.397  -0.262  1.00  0.00           F  
HETATM   24  C15 UNL     1       7.146   0.897   0.978  1.00  0.00           C  
HETATM   25  C16 UNL     1       5.980   0.194   1.107  1.00  0.00           C  
HETATM   26  F2  UNL     1       5.802  -0.601   2.176  1.00  0.00           F  
HETATM   27  C17 UNL     1       3.776  -1.778   0.646  1.00  0.00           C  
HETATM   28  C18 UNL     1       2.630  -2.516   0.780  1.00  0.00           C  
HETATM   29  C19 UNL     1       1.375  -1.910   0.541  1.00  0.00           C  
HETATM   30  O9  UNL     1       0.293  -2.719   0.698  1.00  0.00           O  
HETATM   31  H1  UNL     1      -2.223   1.138  -0.503  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.753   2.075   0.425  1.00  0.00           H  
HETATM   33  H3  UNL     1      -7.146   1.901   1.674  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.869   1.399  -1.420  1.00  0.00           H  
HETATM   35  H5  UNL     1      -6.990   1.102  -0.919  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.253  -1.091  -1.788  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.878  -2.025   0.251  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.000   0.017  -2.303  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.449  -2.499  -1.697  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.439   1.141  -0.230  1.00  0.00           H  
HETATM   41  H11 UNL     1       4.340   1.172  -1.706  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.398   2.437  -1.972  1.00  0.00           H  
HETATM   43  H13 UNL     1       7.935   0.836   1.707  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.769  -2.218   0.824  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.700  -3.554   1.067  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.660  -2.611   0.613  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4
CONECT    4    5   14   31
CONECT    5    6
CONECT    6    7   10   32
CONECT    7    8    8    9
CONECT    9   33
CONECT   10   11   12   34
CONECT   11   35
CONECT   12   13   14   36
CONECT   13   37
CONECT   14   15   38
CONECT   15   39
CONECT   16   17   17   29
CONECT   17   18   40
CONECT   18   19   27   27
CONECT   19   20   20   25
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23   24
CONECT   24   25   25   43
CONECT   25   26
CONECT   27   28   44
CONECT   28   29   29   45
CONECT   29   30
CONECT   30   46
END
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SMILES for HMDB0251263 (Diflunisal glucuronide ester)

OC1C(O)C(OC(=O)C2=C(O)C=CC(=C2)C2=C(F)C=C(F)C=C2)OC(C1O)C(O)=O
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INCHI for HMDB0251263 (Diflunisal glucuronide ester)

InChI=1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(22)10(5-7)18(28)30-19-15(25)13(23)14(24)16(29-19)17(26)27/h1-6,13-16,19,22-25H,(H,26,27)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC19H16F2O9
Average Molecular Weight426.325
Monoisotopic Molecular Weight426.076238421
IUPAC Name6-{2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-{2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC1C(O)C(OC(=O)C2=C(O)C=CC(=C2)C2=C(F)C=C(F)C=C2)OC(C1O)C(O)=O
InChI Identifier
InChI=1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(22)10(5-7)18(28)30-19-15(25)13(23)14(24)16(29-19)17(26)27/h1-6,13-16,19,22-25H,(H,26,27)
InChI KeyHDNSISKAKJZJPR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glucuronides
Alternative Parents
Substituents
  • 1-o-glucuronide
  • O-glucuronide
  • Biphenyl
  • Hexose monosaccharide
  • O-hydroxybenzoic acid ester
  • Benzoate ester
  • Salicylic acid or derivatives
  • Benzoic acid or derivatives
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Beta-hydroxy acid
  • Fluorobenzene
  • Halobenzene
  • Phenol
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Pyran
  • Hydroxy acid
  • Monosaccharide
  • Oxane
  • Vinylogous acid
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organofluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.15ALOGPS
logP2.16ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)3.04ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity93.16 m³·mol⁻¹ChemAxon
Polarizability36.86 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+195.95530932474
DeepCCS[M-H]-193.59730932474
DeepCCS[M-2H]-227.11630932474
DeepCCS[M+Na]+202.34330932474
AllCCS[M+H]+193.832859911
AllCCS[M+H-H2O]+191.432859911
AllCCS[M+NH4]+196.032859911
AllCCS[M+Na]+196.632859911
AllCCS[M-H]-188.632859911
AllCCS[M+Na-2H]-188.532859911
AllCCS[M+HCOO]-188.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diflunisal glucuronide esterOC1C(O)C(OC(=O)C2=C(O)C=CC(=C2)C2=C(F)C=C(F)C=C2)OC(C1O)C(O)=O4526.6Standard polar33892256
Diflunisal glucuronide esterOC1C(O)C(OC(=O)C2=C(O)C=CC(=C2)C2=C(F)C=C(F)C=C2)OC(C1O)C(O)=O3351.1Standard non polar33892256
Diflunisal glucuronide esterOC1C(O)C(OC(=O)C2=C(O)C=CC(=C2)C2=C(F)C=C(F)C=C2)OC(C1O)C(O)=O3281.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9212100000-2bbebf9504b455d6db412021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diflunisal glucuronide ester GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diflunisal glucuronide ester 10V, Positive-QTOFsplash10-003r-0190400000-02238249b9b6e700943e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diflunisal glucuronide ester 20V, Positive-QTOFsplash10-001i-0190100000-a782d72beb11f8dfc4d52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diflunisal glucuronide ester 40V, Positive-QTOFsplash10-0560-1491000000-44620057cbe0580c32542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diflunisal glucuronide ester 10V, Negative-QTOFsplash10-056s-0240900000-2f5f7c4d088fd0767ac52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diflunisal glucuronide ester 20V, Negative-QTOFsplash10-052b-1192300000-9284e5639d4156b764912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diflunisal glucuronide ester 40V, Negative-QTOFsplash10-0a4j-1190000000-97d9d1c817015857daa12021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78178655
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]