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Showing metabocard for Tetrahydro-2,5-furan-diacetic acid (HMDB0059767)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:03:03 UTC
Update Date2022-03-07 03:17:36 UTC
HMDB IDHMDB0059767
Secondary Accession Numbers
  • HMDB59767
Metabolite Identification
Common NameTetrahydro-2,5-furan-diacetic acid
DescriptionTetrahydro-2,5-furan-diacetic acid belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Tetrahydro-2,5-furan-diacetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563865972
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059767 (Tetrahydro-2,5-furan-diacetic acid)


  Mrv0541 02261312032D          

 13 13  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059767 (Tetrahydro-2,5-furan-diacetic acid)

HMDB0059767
     RDKit          3D
Tetrahydro-2,5-furan-diacetic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.4233   -1.2569    0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -0.5296    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.8256    0.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -1.2053    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -0.2104    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    0.4852   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    1.1172   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -0.0138   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    0.4802    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.7020    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -1.8834    0.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -0.5304    1.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -0.7651    0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.5035    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -1.9705   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -1.7502    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    0.5646    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    1.2298   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.2647   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    1.3441   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.0266   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.6593   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.1854    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    1.0515   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -0.0718    1.5363 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13  5  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 12 25  1  0
M  END
Download

3D SDF for HMDB0059767 (Tetrahydro-2,5-furan-diacetic acid)


  Mrv0541 02261312032D          

 13 13  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059767

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1CCC(CC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O5/c9-7(10)3-5-1-2-6(13-5)4-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
CVYAVSIMBYOCGA-UHFFFAOYSA-N

> <FORMULA>
C8H12O5

> <MOLECULAR_WEIGHT>
188.1779

> <EXACT_MASS>
188.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.86987564813657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-(carboxymethyl)oxolan-2-yl]acetic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.07987313100000004

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.4778847027456505

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7442997278590804

> <JCHEM_PKA_STRONGEST_BASIC>
-4.173748480527701

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
41.46190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(carboxymethyl)oxolan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059767 (Tetrahydro-2,5-furan-diacetic acid)

HMDB0059767
     RDKit          3D
Tetrahydro-2,5-furan-diacetic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.4233   -1.2569    0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -0.5296    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.8256    0.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -1.2053    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -0.2104    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    0.4852   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    1.1172   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -0.0138   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    0.4802    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.7020    1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139   -1.8834    0.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -0.5304    1.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -0.7651    0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.5035    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -1.9705   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -1.7502    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    0.5646    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    1.2298   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.2647   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    1.3441   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.0266   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.6593   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.1854    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    1.0515   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -0.0718    1.5363 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13  5  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 12 25  1  0
M  END
Download

PDB for HMDB0059767 (Tetrahydro-2,5-furan-diacetic acid)

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  O   UNK     0       2.393   5.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.727   3.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.052  -2.621   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.773   0.032   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0059767 (Tetrahydro-2,5-furan-diacetic acid)

COMPND    HMDB0059767
HETATM    1  O1  UNL     1      -4.423  -1.257   0.640  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.379  -0.530   0.583  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.587   0.826   0.452  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.071  -1.205   0.663  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.980  -0.210   0.487  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.048   0.485  -0.848  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.356   1.117  -0.856  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.139  -0.014  -0.238  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.344   0.480   0.536  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.035  -0.702   1.095  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.614  -1.883   0.903  1.00  0.00           O  
HETATM   12  O4  UNL     1       4.181  -0.530   1.858  1.00  0.00           O  
HETATM   13  O5  UNL     1       0.288  -0.765   0.522  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.099   1.504   1.052  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.018  -1.971  -0.167  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.977  -1.750   1.642  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.016   0.565   1.279  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.824   1.230  -0.962  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.016  -0.265  -1.673  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.631   1.344  -1.887  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.358   2.027  -0.193  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.505  -0.659  -1.080  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.998   1.185   1.325  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.970   1.051  -0.182  1.00  0.00           H  
HETATM   25  H12 UNL     1       5.019  -0.072   1.536  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   15   16
CONECT    5    6   13   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9   13   22
CONECT    9   10   23   24
CONECT   10   11   11   12
CONECT   12   25
END
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SMILES for HMDB0059767 (Tetrahydro-2,5-furan-diacetic acid)

OC(=O)CC1CCC(CC(O)=O)O1
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INCHI for HMDB0059767 (Tetrahydro-2,5-furan-diacetic acid)

InChI=1S/C8H12O5/c9-7(10)3-5-1-2-6(13-5)4-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Tetrahydro-2,5-furan-diacetateGenerator
2-[5-(Carboxymethyl)oxolan-2-yl]acetateGenerator
Chemical FormulaC8H12O5
Average Molecular Weight188.1779
Monoisotopic Molecular Weight188.068473494
IUPAC Name2-[5-(carboxymethyl)oxolan-2-yl]acetic acid
Traditional Name[5-(carboxymethyl)oxolan-2-yl]acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1CCC(CC(O)=O)O1
InChI Identifier
InChI=1S/C8H12O5/c9-7(10)3-5-1-2-6(13-5)4-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChI KeyCVYAVSIMBYOCGA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Tetrahydrofuran
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Water Solubility43.4 g/LALOGPS
logP0.94ALOGPS
logP0.08ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)3.74ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.46 m³·mol⁻¹ChemAxon
Polarizability17.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.89831661259
DarkChem[M-H]-137.05831661259
DeepCCS[M+H]+140.94930932474
DeepCCS[M-H]-137.44430932474
DeepCCS[M-2H]-174.72930932474
DeepCCS[M+Na]+150.10430932474
AllCCS[M+H]+142.232859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+145.932859911
AllCCS[M+Na]+147.032859911
AllCCS[M-H]-139.832859911
AllCCS[M+Na-2H]-140.632859911
AllCCS[M+HCOO]-141.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.2.75 minutes32390414
Predicted by Siyang on May 30, 20229.3624 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.79 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1264.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid262.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid98.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid165.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid87.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid293.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid307.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)126.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid661.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid252.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid939.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid201.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid212.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate516.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA224.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water252.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tetrahydro-2,5-furan-diacetic acidOC(=O)CC1CCC(CC(O)=O)O12870.0Standard polar33892256
Tetrahydro-2,5-furan-diacetic acidOC(=O)CC1CCC(CC(O)=O)O11453.9Standard non polar33892256
Tetrahydro-2,5-furan-diacetic acidOC(=O)CC1CCC(CC(O)=O)O11648.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tetrahydro-2,5-furan-diacetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CC1CCC(CC(=O)O)O11682.8Semi standard non polar33892256
Tetrahydro-2,5-furan-diacetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)CC1CCC(CC(=O)O[Si](C)(C)C)O11746.4Semi standard non polar33892256
Tetrahydro-2,5-furan-diacetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1CCC(CC(=O)O)O11942.0Semi standard non polar33892256
Tetrahydro-2,5-furan-diacetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC1CCC(CC(=O)O[Si](C)(C)C(C)(C)C)O12213.7Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected 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 Compound13220191
PDB IDNot Available
ChEBI ID89885
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 ReferencesNot Available