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Showing metabocard for 4-Methylumbelliferone sulfate (HMDB0240465)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-08 15:51:50 UTC
Update Date2022-03-07 03:18:16 UTC
HMDB IDHMDB0240465
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methylumbelliferone sulfate
Description4-Methylumbelliferone sulfate, also known as 7-sulfooxy-4-methylcoumarin or hymecromone 7-sulfate, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 4-Methylumbelliferone sulfate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 4-Methylumbelliferone sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240465 (4-Methylumbelliferone sulfate)

  Mrv1652310081917512D          

 17 18  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0240465 (4-Methylumbelliferone sulfate)

HMDB0240465
     RDKit          3D
4-Methylumbelliferone sulfate
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.0392   -0.8981   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    0.0652   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    1.2376    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    2.1269    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    3.1835    1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    1.9176    1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.8188    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    0.5965    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -0.5466    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.7556    1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -0.1737    0.2225 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0699   -1.2756   -0.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    0.8103    1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.6346   -1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -1.4668    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -1.2766   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -0.1132    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.9070   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -0.8324   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -0.6795   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    1.4264   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    1.3503    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.1593   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -2.3917   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -2.0103   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  8 22  1  0
 14 23  1  0
 15 24  1  0
 16 25  1  0
M  END
Download

3D SDF for HMDB0240465 (4-Methylumbelliferone sulfate)

  Mrv1652310081917512D          

 17 18  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240465

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)

> <INCHI_KEY>
FUYLLJCBCKRIAL-UHFFFAOYSA-N

> <FORMULA>
C10H8O6S

> <MOLECULAR_WEIGHT>
256.23

> <EXACT_MASS>
256.004159152

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.734811404066637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methyl-2-oxo-2H-chromen-7-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
1.3038755523333332

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3172372512717567

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950925780746796

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
57.803300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylumbelliferyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240465 (4-Methylumbelliferone sulfate)

HMDB0240465
     RDKit          3D
4-Methylumbelliferone sulfate
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.0392   -0.8981   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    0.0652   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    1.2376    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    2.1269    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    3.1835    1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    1.9176    1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.8188    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    0.5965    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808   -0.5466    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.7556    1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -0.1737    0.2225 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0699   -1.2756   -0.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373    0.8103    1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.6346   -1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -1.4668    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -1.2766   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -0.1132    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.9070   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -0.8324   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -0.6795   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    1.4264   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    1.3503    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.1593   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -2.3917   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -2.0103   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  8 22  1  0
 14 23  1  0
 15 24  1  0
 16 25  1  0
M  END
Download

PDB for HMDB0240465 (4-Methylumbelliferone sulfate)

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    6   10                                                       
CONECT    5    7    9                                                       
CONECT    6    1    4    8                                                  
CONECT    7    2    5   16                                                  
CONECT    8    3    6    9                                                  
CONECT    9    5    8   15                                                  
CONECT   10    4   11   15                                                  
CONECT   11   10                                                            
CONECT   12   17                                                            
CONECT   13   17                                                            
CONECT   14   17                                                            
CONECT   15    9   10                                                       
CONECT   16    7   17                                                       
CONECT   17   12   13   14   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0240465 (4-Methylumbelliferone sulfate)

COMPND    HMDB0240465
HETATM    1  C1  UNL     1      -3.039  -0.898  -1.192  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.299   0.065  -0.352  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.912   1.238   0.074  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.204   2.127   0.859  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.825   3.184   1.216  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.965   1.918   1.228  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.356   0.819   0.842  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.947   0.597   1.228  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.581  -0.547   0.827  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.895  -0.756   1.226  1.00  0.00           O  
HETATM   11  S1  UNL     1       4.156  -0.174   0.223  1.00  0.00           S  
HETATM   12  O4  UNL     1       5.070  -1.276  -0.168  1.00  0.00           O  
HETATM   13  O5  UNL     1       4.937   0.810   1.041  1.00  0.00           O  
HETATM   14  O6  UNL     1       3.514   0.635  -1.111  1.00  0.00           O  
HETATM   15  C8  UNL     1       0.929  -1.467   0.047  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.371  -1.277  -0.357  1.00  0.00           C  
HETATM   17  C10 UNL     1      -0.995  -0.113   0.060  1.00  0.00           C  
HETATM   18  H1  UNL     1      -2.900  -1.907  -0.765  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.781  -0.832  -2.269  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.141  -0.680  -1.075  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.930   1.426  -0.219  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.447   1.350   1.855  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.691   0.159  -1.959  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.425  -2.392  -0.285  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.873  -2.010  -0.973  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   17
CONECT    3    4   21
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   17
CONECT    8    9   22
CONECT    9   10   15   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   23
CONECT   15   16   24
CONECT   16   17   17   25
END
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SMILES for HMDB0240465 (4-Methylumbelliferone sulfate)

CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2
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INCHI for HMDB0240465 (4-Methylumbelliferone sulfate)

InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)
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Synonyms
Chemical FormulaC10H8O6S
Average Molecular Weight256.23
Monoisotopic Molecular Weight256.004159152
IUPAC Name(4-methyl-2-oxo-2H-chromen-7-yl)oxidanesulfonic acid
Traditional Name4-methylumbelliferyl sulfate
CAS Registry NumberNot Available
SMILES
CC1=CC(=O)OC2=C1C=CC(OS(O)(=O)=O)=C2
InChI Identifier
InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)
InChI KeyFUYLLJCBCKRIAL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • Arylsulfate
  • 1-benzopyran
  • Pyranone
  • Pyran
  • Sulfuric acid monoester
  • Sulfate-ester
  • Benzenoid
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093644
KNApSAcK IDNot Available
Chemspider ID76536
KEGG Compound IDC11585
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID1905
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

Enzymes

Enzyme Details
1. Broad substrate specificity ATP-binding cassette transporter ABCG2
General function:
Not Available
Specific function:
Broad substrate specificity ATP-dependent transporter of the ATP-binding cassette (ABC) family that actively extrudes a wide variety of physiological compounds, dietary toxins and xenobiotics from cells (PubMed:10485464, PubMed:12477054, PubMed:12429862, PubMed:17145775, PubMed:30042379). Involved in porphyrin homeostasis, mediating the export of protoporphyrin IX (PPIX) from both mitochondria to cytosol and cytosol to extracellular space, it also functions in the cellular export of heme (PubMed:12429862, PubMed:15044468). Also mediates the efflux of sphingosine-1-P from cells (By similarity). Acts as a urate exporter functioning in both renal and extrarenal urate excretion (By similarity). In kidney, it also functions as a physiological exporter of the uremic toxin indoxyl sulfate (PubMed:30042379). Also involved in the excretion of steroids like estrone 3-sulfate/E1S, 3beta-sulfooxy-androst-5-en-17-one/DHEAS, and other sulfate conjugates (By similarity). Mediates the secretion of the riboflavin and biotin vitamins into milk (PubMed:17145775). Extrudes pheophorbide a, a phototoxic porphyrin catabolite of chlorophyll, reducing its bioavailability (PubMed:12429862). Plays an important role in the exclusion of xenobiotics from the brain (PubMed:10485464). It confers to cells a resistance to multiple drugs and other xenobiotics including mitoxantrone, pheophorbide, camptothecin, methotrexate, azidothymidine, and the anthracyclines daunorubicin and doxorubicin, through the control of their efflux (PubMed:12477054). In placenta, it limits the penetration of drugs from the maternal plasma into the fetus (PubMed:12429862). May play a role in early stem cell self-renewal by blocking differentiation (Probable).
Gene Name:
ABCG2
Uniprot ID:
Q7TMS5
Molecular weight:
72977.13

Transporters

Enzyme Details
1. ATP-binding cassette sub-family G member 2
General function:
Involved in ATP binding
Specific function:
Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:
ABCG2
Uniprot ID:
Q9UNQ0
Molecular weight:
72313.5