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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:47:29 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038471

Secondary Accession Numbers

HMDB38471

Metabolite Identification

Common Name

Luteolin 4'-sulfate

Description

Luteolin 4'-sulfate belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Luteolin 4'-sulfate has been detected, but not quantified in, a few different foods, such as carrots (Daucus carota ssp. sativus), root vegetables, and wild carrots (Daucus carota). This could make luteolin 4'-sulfate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Luteolin 4'-sulfate.

Structure

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

HMDB0038471
     RDKit          3D
Luteolin 4'-sulfate
 35 37  0  0  0  0  0  0  0  0999 V2000
   -3.3179   -0.7675   -2.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -0.6072   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -0.5999   -1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -0.4235   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -0.4021   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.2178    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -0.1884    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.3512   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -0.3185    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    1.1389    0.0274 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5332    2.0606    1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130    1.7910   -1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    0.8113    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -0.5371   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -0.7010   -2.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.5617   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.2636    0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -0.2579    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -0.0781    1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -0.0745    2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    0.1085    3.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872   -0.2462    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569   -0.4290   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -0.5909   -1.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -0.4339   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.7361   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -0.0916    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -0.0403    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076    1.6701    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -0.6834   -2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -0.7110   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    0.0562    2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    0.2346    4.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647   -0.2446    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070   -0.7297   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  1  0
 14 16  2  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 16  5  1  0
 25 18  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 19 32  1  0
 21 33  1  0
 22 34  1  0
 24 35  1  0
M  END


  Mrv0541 05061310292D          

 25 27  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    2.8579    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -0.5230    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
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  5  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038471

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O9S/c16-8-4-10(18)15-11(19)6-13(23-14(15)5-8)7-1-2-12(9(17)3-7)24-25(20,21)22/h1-6,16-18H,(H,20,21,22)

> <INCHI_KEY>
MCJCSFGCQMESFL-UHFFFAOYSA-N

> <FORMULA>
C15H10O9S

> <MOLECULAR_WEIGHT>
366.3

> <EXACT_MASS>
366.004552608

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.11722279047571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
2.5778104656666665

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.637517852036044

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5637436748299995

> <JCHEM_PKA_STRONGEST_BASIC>
-4.442390141500586

> <JCHEM_POLAR_SURFACE_AREA>
150.58999999999997

> <JCHEM_REFRACTIVITY>
84.8866

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
luteolin 4'-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038471
     RDKit          3D
Luteolin 4'-sulfate
 35 37  0  0  0  0  0  0  0  0999 V2000
   -3.3179   -0.7675   -2.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -0.6072   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -0.5999   -1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -0.4235   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -0.4021   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.2178    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -0.1884    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.3512   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -0.3185    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    1.1389    0.0274 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5332    2.0606    1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130    1.7910   -1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    0.8113    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -0.5371   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -0.7010   -2.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.5617   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.2636    0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -0.2579    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -0.0781    1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -0.0745    2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    0.1085    3.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872   -0.2462    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569   -0.4290   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -0.5909   -1.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -0.4339   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.7361   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -0.0916    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -0.0403    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076    1.6701    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -0.6834   -2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -0.7110   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    0.0562    2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    0.2346    4.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647   -0.2446    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070   -0.7297   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  1  0
 14 16  2  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 16  5  1  0
 25 18  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 19 32  1  0
 21 33  1  0
 22 34  1  0
 24 35  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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      15.441  -3.644   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.901  -0.976   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      14.671  -2.310   0.000  0.00  0.00           S+0
CONECT    1    2    7                                                       
CONECT    2    1   12                                                       
CONECT    3    7    9                                                       
CONECT    4    8   10                                                       
CONECT    5    8   14                                                       
CONECT    6   11   13                                                       
CONECT    7    1    3   13                                                  
CONECT    8    4    5   16                                                  
CONECT    9    3   12   17                                                  
CONECT   10    4   15   18                                                  
CONECT   11    6   15   19                                                  
CONECT   12    2    9   24                                                  
CONECT   13    6    7   23                                                  
CONECT   14    5   15   23                                                  
CONECT   15   10   11   14                                                  
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   25                                                            
CONECT   21   25                                                            
CONECT   22   25                                                            
CONECT   23   13   14                                                       
CONECT   24   12   25                                                       
CONECT   25   20   21   22   24                                             
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0038471
HETATM    1  O1  UNL     1      -3.318  -0.768  -2.676  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.701  -0.607  -1.611  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.318  -0.600  -1.599  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.646  -0.423  -0.428  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.823  -0.402  -0.324  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.431  -0.218   0.904  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.802  -0.188   1.065  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.591  -0.351  -0.055  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.968  -0.318   0.128  1.00  0.00           O  
HETATM   10  S1  UNL     1       5.806   1.139   0.027  1.00  0.00           S  
HETATM   11  O3  UNL     1       5.533   2.061   1.168  1.00  0.00           O  
HETATM   12  O4  UNL     1       5.413   1.791  -1.291  1.00  0.00           O  
HETATM   13  O5  UNL     1       7.465   0.811   0.036  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.020  -0.537  -1.294  1.00  0.00           C  
HETATM   15  O6  UNL     1       3.809  -0.701  -2.421  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.629  -0.562  -1.422  1.00  0.00           C  
HETATM   17  O7  UNL     1      -1.348  -0.264   0.670  1.00  0.00           O  
HETATM   18  C10 UNL     1      -2.647  -0.258   0.744  1.00  0.00           C  
HETATM   19  C11 UNL     1      -3.284  -0.078   1.975  1.00  0.00           C  
HETATM   20  C12 UNL     1      -4.637  -0.074   2.036  1.00  0.00           C  
HETATM   21  O8  UNL     1      -5.239   0.109   3.287  1.00  0.00           O  
HETATM   22  C13 UNL     1      -5.387  -0.246   0.898  1.00  0.00           C  
HETATM   23  C14 UNL     1      -4.757  -0.429  -0.353  1.00  0.00           C  
HETATM   24  O9  UNL     1      -5.565  -0.591  -1.423  1.00  0.00           O  
HETATM   25  C15 UNL     1      -3.376  -0.434  -0.424  1.00  0.00           C  
HETATM   26  H1  UNL     1      -0.780  -0.736  -2.533  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.796  -0.092   1.772  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.219  -0.040   2.052  1.00  0.00           H  
HETATM   29  H4  UNL     1       7.908   1.670   0.279  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.812  -0.683  -2.330  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.211  -0.711  -2.418  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.655   0.056   2.863  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.706   0.235   4.123  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.465  -0.245   0.938  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.407  -0.730  -2.363  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4    4   26
CONECT    4    5   17
CONECT    5    6    6   16
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   14
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   29
CONECT   14   15   16   16
CONECT   15   30
CONECT   16   31
CONECT   17   18
CONECT   18   19   19   25
CONECT   19   20   32
CONECT   20   21   22   22
CONECT   21   33
CONECT   22   23   34
CONECT   23   24   25   25
CONECT   24   35
END

HMDB0038471
     RDKit          3D
Luteolin 4'-sulfate
 35 37  0  0  0  0  0  0  0  0999 V2000
   -3.3179   -0.7675   -2.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -0.6072   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -0.5999   -1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -0.4235   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -0.4021   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311   -0.2178    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -0.1884    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.3512   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -0.3185    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    1.1389    0.0274 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5332    2.0606    1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130    1.7910   -1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    0.8113    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -0.5371   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -0.7010   -2.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.5617   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478   -0.2636    0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -0.2579    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -0.0781    1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373   -0.0745    2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392    0.1085    3.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872   -0.2462    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569   -0.4290   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -0.5909   -1.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -0.4339   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.7361   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -0.0916    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -0.0403    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076    1.6701    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -0.6834   -2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -0.7110   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    0.0562    2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    0.2346    4.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647   -0.2446    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4070   -0.7297   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  8 14  1  0
 14 15  1  0
 14 16  2  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 16  5  1  0
 25 18  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 19 32  1  0
 21 33  1  0
 22 34  1  0
 24 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Luteolin 4'-sulfuric acid	Generator
Luteolin 4'-sulphate	Generator
Luteolin 4'-sulphuric acid	Generator
2-(7H-Purin-6-ylamino)propanoic acid	HMDB

Chemical Formula

C₁₅H₁₀O₉S

Average Molecular Weight

366.3

Monoisotopic Molecular Weight

366.004552608

IUPAC Name

[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid

Traditional Name

luteolin 4'-sulfate

CAS Registry Number

60889-07-8

SMILES

OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C15H10O9S/c16-8-4-10(18)15-11(19)6-13(23-14(15)5-8)7-1-2-12(9(17)3-7)24-25(20,21)22/h1-6,16-18H,(H,20,21,22)

InChI Key

MCJCSFGCQMESFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

3'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Phenylsulfate
Arylsulfate
Benzopyran
1-benzopyran
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Pyran
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110736 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038471)
Cytoplasm (HMDB: HMDB0038471)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038471)

Source

Endogenous

Endogenous (HMDB: HMDB0038471)

Plant

Plant (HMDB: HMDB0038471)

Exogenous

Food

Food (HMDB: HMDB0038471)

Not Available

Nutrient (HMDB: HMDB0038471)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	0.84	ALOGPS
logP	2.58	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.89 m³·mol⁻¹	ChemAxon
Polarizability	33.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.692	30932474
DeepCCS	[M-H]-	177.334	30932474
DeepCCS	[M-2H]-	211.15	30932474
DeepCCS	[M+Na]+	186.378	30932474
AllCCS	[M+H]+	180.5	32859911
AllCCS	[M+H-H2O]+	177.3	32859911
AllCCS	[M+NH4]+	183.5	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	174.1	32859911
AllCCS	[M+Na-2H]-	173.5	32859911
AllCCS	[M+HCOO]-	172.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Luteolin 4'-sulfate	OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(OS(O)(=O)=O)C=C1	5763.5	Standard polar	33892256
Luteolin 4'-sulfate	OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(OS(O)(=O)=O)C=C1	2928.3	Standard non polar	33892256
Luteolin 4'-sulfate	OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(OS(O)(=O)=O)C=C1	3542.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Luteolin 4'-sulfate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O)C(O)=C3)OC2=C1	3654.8	Semi standard non polar	33892256
Luteolin 4'-sulfate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C=C(C1=CC=C(OS(=O)(=O)O)C(O)=C1)O2	3572.2	Semi standard non polar	33892256
Luteolin 4'-sulfate,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OS(=O)(=O)O	3577.2	Semi standard non polar	33892256
Luteolin 4'-sulfate,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	3672.0	Semi standard non polar	33892256
Luteolin 4'-sulfate,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O)C(O)=C3)OC2=C1	3559.7	Semi standard non polar	33892256
Luteolin 4'-sulfate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)OC2=C1	3551.3	Semi standard non polar	33892256
Luteolin 4'-sulfate,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)OC2=C1	3580.8	Semi standard non polar	33892256
Luteolin 4'-sulfate,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OS(=O)(=O)O	3481.2	Semi standard non polar	33892256
Luteolin 4'-sulfate,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C=C(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C1)O2	3515.0	Semi standard non polar	33892256
Luteolin 4'-sulfate,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OS(=O)(=O)O[Si](C)(C)C	3569.1	Semi standard non polar	33892256
Luteolin 4'-sulfate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C)=C3)OC2=C1	3522.5	Semi standard non polar	33892256
Luteolin 4'-sulfate,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O)=C3)OC2=C1	3549.7	Semi standard non polar	33892256
Luteolin 4'-sulfate,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3474.4	Semi standard non polar	33892256
Luteolin 4'-sulfate,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OS(=O)(=O)O[Si](C)(C)C	3429.5	Semi standard non polar	33892256
Luteolin 4'-sulfate,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3533.4	Semi standard non polar	33892256
Luteolin 4'-sulfate,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3602.4	Standard non polar	33892256
Luteolin 4'-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O)C(O)=C3)OC2=C1	3953.8	Semi standard non polar	33892256
Luteolin 4'-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C=C(C1=CC=C(OS(=O)(=O)O)C(O)=C1)O2	3884.2	Semi standard non polar	33892256
Luteolin 4'-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OS(=O)(=O)O	3888.6	Semi standard non polar	33892256
Luteolin 4'-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	3941.6	Semi standard non polar	33892256
Luteolin 4'-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O)C(O)=C3)OC2=C1	4136.8	Semi standard non polar	33892256
Luteolin 4'-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4090.2	Semi standard non polar	33892256
Luteolin 4'-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4122.1	Semi standard non polar	33892256
Luteolin 4'-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OS(=O)(=O)O	4014.0	Semi standard non polar	33892256
Luteolin 4'-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C=C(C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4054.2	Semi standard non polar	33892256
Luteolin 4'-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4105.2	Semi standard non polar	33892256
Luteolin 4'-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4307.8	Semi standard non polar	33892256
Luteolin 4'-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4296.1	Semi standard non polar	33892256
Luteolin 4'-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4254.1	Semi standard non polar	33892256
Luteolin 4'-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4171.3	Semi standard non polar	33892256
Luteolin 4'-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4413.2	Semi standard non polar	33892256
Luteolin 4'-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4602.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Luteolin 4'-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0698000000-5464a4736c77f6c86619	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteolin 4'-sulfate GC-MS (3 TMS) - 70eV, Positive	splash10-0309-2041290000-328fd061e28980619bd7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteolin 4'-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Luteolin 4'-sulfate 10V, Positive-QTOF	splash10-014i-0009000000-cb669e1d4b4636127a27	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 4'-sulfate 20V, Positive-QTOF	splash10-00kr-1195000000-9248144dbaeead68c086	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 4'-sulfate 40V, Positive-QTOF	splash10-0udr-6961000000-51484349602f20e2d967	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 4'-sulfate 10V, Negative-QTOF	splash10-03di-0009000000-f89435a311e22da7e4c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 4'-sulfate 20V, Negative-QTOF	splash10-01p9-0093000000-5f50496b6a5cc2b9c9c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 4'-sulfate 40V, Negative-QTOF	splash10-00m3-2490000000-0c4fb4beaaedf2a16dc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 4'-sulfate 10V, Negative-QTOF	splash10-03di-0009000000-5bdd7222fc6896e7cd23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 4'-sulfate 20V, Negative-QTOF	splash10-03di-0009000000-81ed4e6f20641822babe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 4'-sulfate 40V, Negative-QTOF	splash10-0udi-0593000000-f9ab660dd03f1c97cfa4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 4'-sulfate 10V, Positive-QTOF	splash10-014i-0009000000-3a9dc76a40fe3e35e989	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 4'-sulfate 20V, Positive-QTOF	splash10-014i-0009000000-3a9dc76a40fe3e35e989	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 4'-sulfate 40V, Positive-QTOF	splash10-0gb9-0976000000-183869598bbc1ae6d760	2021-09-24	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

FDB017835

KNApSAcK ID

C00004330

Chemspider ID

24843759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258152

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Luteolin 4'-sulfate (HMDB0038471)

MOL for HMDB0038471 (Luteolin 4'-sulfate)

3D MOL for HMDB0038471 (Luteolin 4'-sulfate)

3D SDF for HMDB0038471 (Luteolin 4'-sulfate)

3D-SDF for HMDB0038471 (Luteolin 4'-sulfate)

PDB for HMDB0038471 (Luteolin 4'-sulfate)

3D PDB for HMDB0038471 (Luteolin 4'-sulfate)

SMILES for HMDB0038471 (Luteolin 4'-sulfate)

INCHI for HMDB0038471 (Luteolin 4'-sulfate)

Structure for HMDB0038471 (Luteolin 4'-sulfate)

3D Structure for HMDB0038471 (Luteolin 4'-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra