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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:25:41 UTC

Update Date

2021-09-26 23:05:09 UTC

HMDB ID

HMDB0252514

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fulvic acid

Description

3,7,8-trihydroxy-3-methyl-10-oxo-1H,3H,4H,10H-pyrano[4,3-b]chromene-9-carboxylic acid belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 3,7,8-trihydroxy-3-methyl-10-oxo-1H,3H,4H,10H-pyrano[4,3-b]chromene-9-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Fulvic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fulvic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0252514
     RDKit          3D
Fulvic acid
 34 36  0  0  0  0  0  0  0  0999 V2000
    2.8432    3.0555    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    2.5628    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    3.0999    3.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    1.0898    2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.3762    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -0.8917    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -1.5432    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -2.8726    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -3.6076   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -4.9584   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -3.0069   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -3.8119   -2.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -1.6628   -1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -1.0804   -2.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -1.8402   -3.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    0.1835   -3.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   -0.9474   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    0.3845   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    1.0653   -1.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    1.0535   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    2.4679   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    3.1345    1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    4.1329    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    2.7440    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    2.4824    2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    3.4109    3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    0.7490    3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    0.6805    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -3.3559    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -5.4645   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -3.7282   -3.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    0.4906   -4.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    2.6419   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    2.9664   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
 20  5  2  0
 17  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
 10 30  1  0
 12 31  1  0
 16 32  1  0
 21 33  1  0
 21 34  1  0
M  END


  Mrv1533004171507322D          

 22 24  0  0  0  0            999 V2000
    4.5690   -0.7752    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
    5.0993    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   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
    2.1434    2.0625    0.0000 O   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252514

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)CC2=C(CO1)C(=O)C1=C(O2)C=C(O)C(O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O8/c1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19/h2,15,17,20H,3-4H2,1H3,(H,18,19)

> <INCHI_KEY>
FCYKAQOGGFGCMD-UHFFFAOYSA-N

> <FORMULA>
C14H12O8

> <MOLECULAR_WEIGHT>
308.242

> <EXACT_MASS>
308.053217346

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.454545101792228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7,8-trihydroxy-3-methyl-10-oxo-1H,3H,4H,10H-pyrano[4,3-b]chromene-9-carboxylic acid

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.9557203773333334

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.67544152086902

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2643934434930153

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036418104746002

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
72.99409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,8-trihydroxy-3-methyl-10-oxo-1H,4H-pyrano[4,3-b]chromene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252514
     RDKit          3D
Fulvic acid
 34 36  0  0  0  0  0  0  0  0999 V2000
    2.8432    3.0555    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    2.5628    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    3.0999    3.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    1.0898    2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.3762    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -0.8917    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -1.5432    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -2.8726    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -3.6076   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -4.9584   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -3.0069   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -3.8119   -2.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -1.6628   -1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -1.0804   -2.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -1.8402   -3.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    0.1835   -3.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   -0.9474   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    0.3845   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    1.0653   -1.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    1.0535   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    2.4679   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    3.1345    1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    4.1329    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    2.7440    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    2.4824    2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    3.4109    3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    0.7490    3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    0.6805    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -3.3559    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -5.4645   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -3.7282   -3.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    0.4906   -4.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    2.6419   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    2.9664   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
 20  5  2  0
 17  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
 10 30  1  0
 12 31  1  0
 16 32  1  0
 21 33  1  0
 21 34  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.519   0.267   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    5                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0252514
HETATM    1  C1  UNL     1       2.843   3.056   1.834  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.402   2.563   2.047  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.007   3.100   3.270  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.438   1.090   2.095  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.662   0.376   1.085  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.385  -0.892   1.270  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.310  -1.543   0.371  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.582  -2.873   0.599  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.299  -3.608  -0.292  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.566  -4.958  -0.044  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.769  -3.007  -1.460  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.470  -3.812  -2.285  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.528  -1.663  -1.751  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.029  -1.080  -2.965  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.693  -1.840  -3.750  1.00  0.00           O  
HETATM   16  O6  UNL     1      -1.890   0.183  -3.397  1.00  0.00           O  
HETATM   17  C11 UNL     1      -0.785  -0.947  -0.802  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.494   0.384  -0.995  1.00  0.00           C  
HETATM   19  O7  UNL     1      -0.831   1.065  -1.966  1.00  0.00           O  
HETATM   20  C13 UNL     1       0.245   1.054  -0.028  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.609   2.468  -0.135  1.00  0.00           C  
HETATM   22  O8  UNL     1       0.649   3.135   1.062  1.00  0.00           O  
HETATM   23  H1  UNL     1       2.936   4.133   1.996  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.092   2.744   0.783  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.469   2.482   2.564  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.760   3.411   3.826  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.048   0.749   3.100  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.489   0.680   2.084  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.223  -3.356   1.505  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.094  -5.464  -0.722  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.905  -3.728  -3.109  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.005   0.491  -4.358  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.589   2.642  -0.656  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.149   2.966  -0.777  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   22
CONECT    3   26
CONECT    4    5   27   28
CONECT    5    6   20   20
CONECT    6    7
CONECT    7    8    8   17
CONECT    8    9   29
CONECT    9   10   11   11
CONECT   10   30
CONECT   11   12   13
CONECT   12   31
CONECT   13   14   17   17
CONECT   14   15   15   16
CONECT   16   32
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   33   34
END

HMDB0252514
     RDKit          3D
Fulvic acid
 34 36  0  0  0  0  0  0  0  0999 V2000
    2.8432    3.0555    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    2.5628    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    3.0999    3.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    1.0898    2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.3762    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -0.8917    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -1.5432    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -2.8726    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -3.6076   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -4.9584   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -3.0069   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -3.8119   -2.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -1.6628   -1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -1.0804   -2.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -1.8402   -3.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    0.1835   -3.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   -0.9474   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    0.3845   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    1.0653   -1.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    1.0535   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    2.4679   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    3.1345    1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    4.1329    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    2.7440    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    2.4824    2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    3.4109    3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477    0.7490    3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    0.6805    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -3.3559    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -5.4645   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -3.7282   -3.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    0.4906   -4.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    2.6419   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    2.9664   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
 20  5  2  0
 17  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  8 29  1  0
 10 30  1  0
 12 31  1  0
 16 32  1  0
 21 33  1  0
 21 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,7,8-Trihydroxy-3-methyl-10-oxo-1H,3H,4H,10H-pyrano[4,3-b]chromene-9-carboxylate	Generator
FULVate	Generator

Chemical Formula

C₁₄H₁₂O₈

Average Molecular Weight

308.242

Monoisotopic Molecular Weight

308.053217346

IUPAC Name

3,7,8-trihydroxy-3-methyl-10-oxo-1H,3H,4H,10H-pyrano[4,3-b]chromene-9-carboxylic acid

Traditional Name

3,7,8-trihydroxy-3-methyl-10-oxo-1H,4H-pyrano[4,3-b]chromene-9-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(O)CC2=C(CO1)C(=O)C1=C(O2)C=C(O)C(O)=C1C(O)=O

InChI Identifier

InChI=1S/C14H12O8/c1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19/h2,15,17,20H,3-4H2,1H3,(H,18,19)

InChI Key

FCYKAQOGGFGCMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Hydroxybenzoic acid
Salicylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Hemiacetal
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	0.85	ALOGPS
logP	0.96	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.26	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	72.99 m³·mol⁻¹	ChemAxon
Polarizability	28.45 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]+	174.902	30932474
DeepCCS	[M-H]-	172.544	30932474
DeepCCS	[M-2H]-	206.393	30932474
DeepCCS	[M+Na]+	181.985	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.2248 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.57 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1596.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	248.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	95.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	148.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	77.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	383.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	545.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	749.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	367.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1453.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	268.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	485.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	161.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	249.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fulvic acid	CC1(O)CC2=C(CO1)C(=O)C1=C(O2)C=C(O)C(O)=C1C(O)=O	4104.1	Standard polar	33892256
Fulvic acid	CC1(O)CC2=C(CO1)C(=O)C1=C(O2)C=C(O)C(O)=C1C(O)=O	2806.3	Standard non polar	33892256
Fulvic acid	CC1(O)CC2=C(CO1)C(=O)C1=C(O2)C=C(O)C(O)=C1C(O)=O	2898.9	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 - Fulvic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002g-0190000000-320470e77eb9d088e3cb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fulvic acid GC-MS (TBDMS_2_4) - 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 - Fulvic acid 10V, Positive-QTOF	splash10-0a4l-0095000000-d293ab9282721ec3543c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvic acid 20V, Positive-QTOF	splash10-06xy-0091000000-23002a2e2df7865c2ff1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvic acid 40V, Positive-QTOF	splash10-006t-0290000000-f958480100d33da19a3d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvic acid 10V, Negative-QTOF	splash10-0bt9-0098000000-c26c3ca6c7ad06a935ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvic acid 20V, Negative-QTOF	splash10-03e9-0091000000-902d2a9b50f427e6ab76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvic acid 40V, Negative-QTOF	splash10-0f6t-1290000000-263931ece265384abf20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvic acid 10V, Positive-QTOF	splash10-0a4i-0029000000-4603af6d19d57e8667a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvic acid 20V, Positive-QTOF	splash10-0a4l-0096000000-31daaf77b2cd0854073c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvic acid 40V, Positive-QTOF	splash10-0f8a-0390000000-59f8f55b658e436c1630	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvic acid 10V, Negative-QTOF	splash10-08fr-0094000000-1f966c8ee04e02647e14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvic acid 20V, Negative-QTOF	splash10-0bt9-3092000000-5c8b3e0168d7b772007d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fulvic acid 40V, Negative-QTOF	splash10-0002-1390000000-9d791436407238355e98	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

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

5359407

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Fulvic acid (HMDB0252514)

MOL for HMDB0252514 (Fulvic acid)

3D MOL for HMDB0252514 (Fulvic acid)

3D SDF for HMDB0252514 (Fulvic acid)

3D-SDF for HMDB0252514 (Fulvic acid)

PDB for HMDB0252514 (Fulvic acid)

3D PDB for HMDB0252514 (Fulvic acid)

SMILES for HMDB0252514 (Fulvic acid)

INCHI for HMDB0252514 (Fulvic acid)

Structure for HMDB0252514 (Fulvic acid)

3D Structure for HMDB0252514 (Fulvic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra