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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:34:47 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034681

Secondary Accession Numbers

HMDB34681

Metabolite Identification

Common Name

3-Hydroxy-4-butanolide

Description

3-Hydroxy-4-butanolide belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 3-Hydroxy-4-butanolide has been detected, but not quantified in, several different foods, such as black tea, teas (Camellia sinensis), herbs and spices, herbal tea, and red tea. This could make 3-hydroxy-4-butanolide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Hydroxy-4-butanolide.

Structure

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

HMDB0034681
     RDKit          3D
3-Hydroxy-4-butanolide
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.9241   -0.7869   -0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -0.4229   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -1.0283   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.0286   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -0.4661    0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.0440   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    0.6215    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    1.1848    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    1.2606    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    2.0515    2.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    0.4021   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    0.5192   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918   -1.0696   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -1.7271    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -1.2911   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.7381   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    0.8636    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    0.6598    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -1.2496   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -1.9195    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    0.6716   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.6237   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    2.2336    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    1.7070    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    0.2297    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    2.9334    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    0.7631   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    0.2645   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246   -1.5347   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -2.5736    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -2.0558    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -1.5555   -2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    1.9406    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    0.5040    1.8330 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  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18  2  1  0
 15  6  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
M  END


  Mrv0541 05061308002D          

 18 19  0  0  0  0            999 V2000
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  1  0  0  0  0
 17 10  1  0  0  0  0
 18  5  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034681

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2COC(=O)C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O8/c11-2-5-7(13)8(14)9(15)10(18-5)17-4-1-6(12)16-3-4/h4-5,7-11,13-15H,1-3H2

> <INCHI_KEY>
MQEPWBMWFIVRPS-UHFFFAOYSA-N

> <FORMULA>
C10H16O8

> <MOLECULAR_WEIGHT>
264.2292

> <EXACT_MASS>
264.084517488

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.45146790272881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-one

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-2.540280487

> <ALOGPS_LOGS>
0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20004389003082

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210442440063574

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083553403314

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
53.928900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034681
     RDKit          3D
3-Hydroxy-4-butanolide
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.9241   -0.7869   -0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -0.4229   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -1.0283   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.0286   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -0.4661    0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.0440   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    0.6215    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    1.1848    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    1.2606    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    2.0515    2.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    0.4021   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    0.5192   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918   -1.0696   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -1.7271    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -1.2911   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.7381   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    0.8636    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    0.6598    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -1.2496   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -1.9195    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    0.6716   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.6237   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    2.2336    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    1.7070    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    0.2297    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    2.9334    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    0.7631   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    0.2645   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246   -1.5347   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -2.5736    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -2.0558    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -1.5555   -2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    1.9406    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    0.5040    1.8330 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  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18  2  1  0
 15  6  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.048   5.680   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.135  12.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.556   5.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.135  11.205   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.572   4.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.199  10.435   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.199   8.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.135   8.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.468   8.895   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.199  13.515   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.477   2.969   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.533  11.205   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.533   8.125   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.135   6.585   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.032   4.215   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.802   8.125   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.468  10.435   0.000  0.00  0.00           O+0
CONECT    1    4    6                                                       
CONECT    2    5   11                                                       
CONECT    3    4   16                                                       
CONECT    4    1    3   17                                                  
CONECT    5    2    7   18                                                  
CONECT    6    1   12   16                                                  
CONECT    7    5    8   13                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   17   18                                                  
CONECT   11    2                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    3    6                                                       
CONECT   17    4   10                                                       
CONECT   18    5   10                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0034681
HETATM    1  O1  UNL     1       5.924  -0.787  -0.727  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.799  -0.423  -0.305  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.469  -1.028  -0.565  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.449   0.029  -0.217  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.347  -0.466   0.437  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.140  -0.044  -0.105  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.565   0.621   0.866  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.748   1.185   0.411  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.689   1.261   1.598  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.113   2.051   2.587  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.419   0.402  -0.665  1.00  0.00           C  
HETATM   12  O5  UNL     1      -3.800   0.519  -0.500  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.092  -1.070  -0.636  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.755  -1.727   0.405  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.625  -1.291  -0.500  1.00  0.00           C  
HETATM   16  O7  UNL     1      -0.046  -1.738  -1.704  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.234   0.864   0.802  1.00  0.00           C  
HETATM   18  O8  UNL     1       4.598   0.660   0.515  1.00  0.00           O  
HETATM   19  H1  UNL     1       3.399  -1.250  -1.651  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.333  -1.919   0.062  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.179   0.672  -1.054  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.299   0.624  -0.977  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.570   2.234   0.055  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.652   1.707   1.323  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.888   0.230   1.942  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.930   2.933   2.179  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.188   0.763  -1.693  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.302   0.264  -1.306  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.425  -1.535  -1.584  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.237  -2.574   0.569  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.407  -2.056   0.295  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.718  -1.555  -2.401  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.992   1.941   0.715  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.006   0.504   1.833  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5   17   21
CONECT    5    6
CONECT    6    7   15   22
CONECT    7    8
CONECT    8    9   11   23
CONECT    9   10   24   25
CONECT   10   26
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   15   29
CONECT   14   30
CONECT   15   16   31
CONECT   16   32
CONECT   17   18   33   34
END

HMDB0034681
     RDKit          3D
3-Hydroxy-4-butanolide
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.9241   -0.7869   -0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   -0.4229   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -1.0283   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.0286   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -0.4661    0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.0440   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    0.6215    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    1.1848    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    1.2606    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    2.0515    2.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    0.4021   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    0.5192   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918   -1.0696   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -1.7271    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -1.2911   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.7381   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    0.8636    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    0.6598    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -1.2496   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -1.9195    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    0.6716   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.6237   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    2.2336    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    1.7070    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    0.2297    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    2.9334    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    0.7631   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    0.2645   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246   -1.5347   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -2.5736    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -2.0558    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -1.5555   -2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921    1.9406    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    0.5040    1.8330 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  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18  2  1  0
 15  6  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O₈

Average Molecular Weight

264.2292

Monoisotopic Molecular Weight

264.084517488

IUPAC Name

4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-one

Traditional Name

4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-one

CAS Registry Number

211107-44-7

SMILES

OCC1OC(OC2COC(=O)C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C10H16O8/c11-2-5-7(13)8(14)9(15)10(18-5)17-4-1-6(12)16-3-4/h4-5,7-11,13-15H,1-3H2

InChI Key

MQEPWBMWFIVRPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Gamma butyrolactone
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	156 - 157 °C	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
Water Solubility	556 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-2.5	ChemAxon
logS	0.32	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.93 m³·mol⁻¹	ChemAxon
Polarizability	24.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	160.624	31661259
DarkChem	[M-H]-	155.425	31661259
DeepCCS	[M+H]+	157.141	30932474
DeepCCS	[M-H]-	154.783	30932474
DeepCCS	[M-2H]-	188.015	30932474
DeepCCS	[M+Na]+	163.234	30932474
AllCCS	[M+H]+	160.8	32859911
AllCCS	[M+H-H2O]+	157.2	32859911
AllCCS	[M+NH4]+	164.2	32859911
AllCCS	[M+Na]+	165.2	32859911
AllCCS	[M-H]-	157.2	32859911
AllCCS	[M+Na-2H]-	157.1	32859911
AllCCS	[M+HCOO]-	157.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-4-butanolide	OCC1OC(OC2COC(=O)C2)C(O)C(O)C1O	3908.0	Standard polar	33892256
3-Hydroxy-4-butanolide	OCC1OC(OC2COC(=O)C2)C(O)C(O)C1O	2276.6	Standard non polar	33892256
3-Hydroxy-4-butanolide	OCC1OC(OC2COC(=O)C2)C(O)C(O)C1O	2399.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-4-butanolide,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O)C1O	2425.2	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2COC(=O)C2)OC(CO)C(O)C1O	2409.4	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(OC2COC(=O)C2)C1O	2404.0	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2COC(=O)C2)C(O)C1O	2429.4	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C)C(O)C1O	2411.4	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O[Si](C)(C)C)C1O	2445.1	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O)C1O[Si](C)(C)C	2440.0	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2COC(=O)C2)C(O[Si](C)(C)C)C1O	2403.1	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,2TMS,isomer #5	C[Si](C)(C)OC1C(OC2COC(=O)C2)OC(CO)C(O)C1O[Si](C)(C)C	2414.4	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2COC(=O)C2)C(O)C1O[Si](C)(C)C	2405.6	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2432.8	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2439.4	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2445.5	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,3TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2COC(=O)C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2425.2	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2412.9	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O)C1O	2668.7	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2COC(=O)C2)OC(CO)C(O)C1O	2654.9	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2COC(=O)C2)C1O	2661.9	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2COC(=O)C2)C(O)C1O	2671.5	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2870.9	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2898.6	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2883.6	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2COC(=O)C2)C(O[Si](C)(C)C(C)(C)C)C1O	2880.7	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2COC(=O)C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	2892.4	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2COC(=O)C2)C(O)C1O[Si](C)(C)C(C)(C)C	2881.7	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3098.2	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3101.2	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3108.3	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2COC(=O)C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3095.5	Semi standard non polar	33892256
3-Hydroxy-4-butanolide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2COC(=O)C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3272.0	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 - 3-Hydroxy-4-butanolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7k-7970000000-358d8d5fbfb7fa1f0c68	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (4 TMS) - 70eV, Positive	splash10-000i-3111690000-0f4884bf8186671852a5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-butanolide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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 - 3-Hydroxy-4-butanolide 10V, Positive-QTOF	splash10-0uy0-6970000000-d93c6d82d95b24a159ca	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-butanolide 20V, Positive-QTOF	splash10-0udr-8910000000-97ae8528b0c223827480	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-butanolide 40V, Positive-QTOF	splash10-0f79-9300000000-59cec4347d252d5db291	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-butanolide 10V, Negative-QTOF	splash10-0ik9-3970000000-65e7e195b7826844a21d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-butanolide 20V, Negative-QTOF	splash10-1159-7920000000-6618b443689a2bdaf798	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-butanolide 40V, Negative-QTOF	splash10-0a4i-9300000000-1ce0b949829e1478ead9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-butanolide 10V, Negative-QTOF	splash10-0w30-9650000000-22dd188ba937dc1e74f6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-butanolide 20V, Negative-QTOF	splash10-0nn9-9530000000-6ad509c0e52affc4dd0d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-butanolide 40V, Negative-QTOF	splash10-006x-9100000000-0e6628cc729c7eb70c42	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-butanolide 10V, Positive-QTOF	splash10-014j-1590000000-26f544591dd5879278bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-butanolide 20V, Positive-QTOF	splash10-000i-9610000000-bb1e7f700d64d7a51a91	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-butanolide 40V, Positive-QTOF	splash10-000i-9100000000-6993106e1c0bf1c6c272	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB013209

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

72569818

PDB ID

Not Available

ChEBI ID

174468

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Hydroxy-4-butanolide (HMDB0034681)

MOL for HMDB0034681 (3-Hydroxy-4-butanolide)

3D MOL for HMDB0034681 (3-Hydroxy-4-butanolide)

3D SDF for HMDB0034681 (3-Hydroxy-4-butanolide)

3D-SDF for HMDB0034681 (3-Hydroxy-4-butanolide)

PDB for HMDB0034681 (3-Hydroxy-4-butanolide)

3D PDB for HMDB0034681 (3-Hydroxy-4-butanolide)

SMILES for HMDB0034681 (3-Hydroxy-4-butanolide)

INCHI for HMDB0034681 (3-Hydroxy-4-butanolide)

Structure for HMDB0034681 (3-Hydroxy-4-butanolide)

3D Structure for HMDB0034681 (3-Hydroxy-4-butanolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra