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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-02-04 10:30:19 UTC

Update Date

2022-03-07 02:51:13 UTC

HMDB ID

HMDB0011679

Secondary Accession Numbers

HMDB11679

Metabolite Identification

Common Name

DHAP(6:0)

Description

DHAP(6:0) is the hexanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by hexanoic acid reacting with DHAP. Alkyl-DHAPs are intermediates in the synthesis of ether phospholipids. The initial steps of ether phospholipid biosynthesis take place in peroxisomes. Alkyl-dihydroxyacetonephosphate synthase is the peroxisomal enzyme that actually introduces the ether linkage. Levels of Alkyl-DHAP have been found to be strongly reduced in human fibroblasts derived from Zellweger syndrome and rhizomelic chondrodysplasia punctata patients. Four other enzymes are known to be involved in the metabolism of acyl-DHAP and alkyl-DHAP. These include: acyl-DHAP/alkyl-DHAP oxidoreductase, DHAP acyltransferase, alkyl-DHAP phosphohydrolase, and a dinitrofluorobenzene-insensitive acyl-DHAP acylhydrolase. Dihydroxyacetone phosphate (DHAP) is a biochemical compound primarily involved in the glycolysis metabolic pathway. DHAP is also the product of the dehydrogenation of L-glycerol-3-phosphate which is part of the entry of glycerol (sourced from triglycerides) into the glycolytic pathway. Conversely, reduction of glycolysis-derived DHAP to L-glycerol-3-phosphate provides adipose cells with the activated glycerol backbone they require to synthesize new triglycerides. Both reactions are catalyzed by the enzyme glycerol 3-phosphate dehydrogenase with NAD+/NADH as cofactor. DHAP may be referred to as glycerone phosphate in older texts.

Structure

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

HMDB0011679
     RDKit          3D
DHAP(6:0)
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.6356   -1.3698   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.6460   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -0.0874   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.6119   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.2924    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.4980    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.7143    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -0.0569    2.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.7190    3.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    1.2666    2.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    2.0795    3.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    0.9874    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933    0.0147    0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -0.2497   -1.0627 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9796   -1.7129   -1.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    0.1319   -1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    0.6384   -2.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -1.4064   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -0.7966   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -2.4107   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    0.1664   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.4323   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.9089   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.6247   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    1.4445   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    1.0611   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -1.1590   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -0.6634    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    1.5935    3.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    0.0781    4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    0.6363    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    1.9330    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -0.2924   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.5339   -3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 16 33  1  0
 17 34  1  0
M  END


  Mrv0541 02241201502D          

 17 16  0  0  0  0            999 V2000
    9.1700   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5825   -4.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5825   -3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3449   -4.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4075   -3.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700   -5.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8200   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4075   -2.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0575   -3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200   -4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8825   -3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2950   -4.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5825   -6.4071    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680   -6.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970   -5.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950   -7.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
  5  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011679

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)OCC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h2-7H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
DYGQOKMJJPXFMO-UHFFFAOYSA-N

> <FORMULA>
C9H17O7P

> <MOLECULAR_WEIGHT>
268.2008

> <EXACT_MASS>
268.07118941

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.856320577152434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(hexanoyloxy)-2-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.8235849373333339

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.21861561241517

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1885214774916149

> <JCHEM_PKA_STRONGEST_BASIC>
-7.034610997261406

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
58.0535

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hexanoyloxy)-2-oxopropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011679
     RDKit          3D
DHAP(6:0)
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.6356   -1.3698   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.6460   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -0.0874   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.6119   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.2924    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.4980    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.7143    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -0.0569    2.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.7190    3.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    1.2666    2.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    2.0795    3.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    0.9874    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933    0.0147    0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -0.2497   -1.0627 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9796   -1.7129   -1.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    0.1319   -1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    0.6384   -2.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -1.4064   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -0.7966   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -2.4107   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    0.1664   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.4323   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.9089   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.6247   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    1.4445   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    1.0611   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -1.1590   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -0.6634    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    1.5935    3.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    0.0781    4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    0.6363    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    1.9330    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -0.2924   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.5339   -3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 16 33  1  0
 17 34  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      17.117  -7.959   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.887  -9.292   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.887  -6.625   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.577  -7.959   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      19.427  -6.625   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      17.117 -10.626   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      20.197  -5.291   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.427  -3.958   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.737  -5.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.507  -6.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.357  -7.959   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.047  -6.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.817  -7.959   0.000  0.00  0.00           C+0
HETATM   14  P   UNK     0      17.887 -11.960   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      16.554 -12.730   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      19.221 -11.190   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      18.657 -13.294   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    6                                                       
CONECT    3    1    5                                                       
CONECT    4    1                                                            
CONECT    5    3    7                                                       
CONECT    6    2   14                                                       
CONECT    7    8    9    5                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   12                                                       
CONECT   11   13                                                            
CONECT   12   10   13                                                       
CONECT   13   11   12                                                       
CONECT   14   15   16   17    6                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0011679
HETATM    1  C1  UNL     1       4.636  -1.370  -1.705  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.645  -0.646  -0.814  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.491  -0.087  -1.581  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.555   0.612  -0.643  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.992  -0.292   0.424  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.086   0.498   1.288  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.072   1.714   1.029  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.592  -0.057   2.370  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.437   0.719   3.146  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.630   1.267   2.500  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.282   2.080   3.177  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.163   0.987   1.168  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.493   0.015   0.445  1.00  0.00           O  
HETATM   14  P1  UNL     1      -3.156  -0.250  -1.063  1.00  0.00           P  
HETATM   15  O5  UNL     1      -2.980  -1.713  -1.423  1.00  0.00           O  
HETATM   16  O6  UNL     1      -4.791   0.132  -1.141  1.00  0.00           O  
HETATM   17  O7  UNL     1      -2.351   0.638  -2.274  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.606  -1.406  -1.174  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.696  -0.797  -2.657  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.299  -2.411  -1.851  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.163   0.166  -0.306  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.248  -1.432  -0.113  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.910  -0.909  -2.092  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.799   0.625  -2.355  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.123   1.444  -0.173  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.678   1.061  -1.177  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.466  -1.159  -0.043  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.810  -0.663   1.109  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.906   1.593   3.625  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.745   0.078   4.025  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.233   0.636   1.238  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.221   1.933   0.569  1.00  0.00           H  
HETATM   33  H16 UNL     1      -5.305  -0.292  -0.420  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.846   0.534  -3.108  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   29   30
CONECT   10   11   11   12
CONECT   12   13   31   32
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   33
CONECT   17   34
END

HMDB0011679
     RDKit          3D
DHAP(6:0)
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.6356   -1.3698   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.6460   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -0.0874   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    0.6119   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.2924    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.4980    1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    1.7143    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -0.0569    2.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.7190    3.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    1.2666    2.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    2.0795    3.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    0.9874    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933    0.0147    0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -0.2497   -1.0627 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.9796   -1.7129   -1.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    0.1319   -1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    0.6384   -2.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -1.4064   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -0.7966   -2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -2.4107   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    0.1664   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.4323   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.9089   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.6247   -2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    1.4445   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    1.0611   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -1.1590   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -0.6634    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    1.5935    3.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    0.0781    4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    0.6363    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    1.9330    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -0.2924   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.5339   -3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 16 33  1  0
 17 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Caproylglycerone 3-phosphate	HMDB
Hexanoyl dhap	HMDB
Hexanoyl dihydroxyacetone phosphate	HMDB
Hexanoyl-glycerone 3-phosphate	HMDB
[3-(Hexanoyloxy)-2-oxopropoxy]phosphonate	Generator, HMDB

Chemical Formula

C₉H₁₇O₇P

Average Molecular Weight

268.2008

Monoisotopic Molecular Weight

268.07118941

IUPAC Name

[3-(hexanoyloxy)-2-oxopropoxy]phosphonic acid

Traditional Name

3-(hexanoyloxy)-2-oxopropoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)OCC(=O)COP(O)(O)=O

InChI Identifier

InChI=1S/C9H17O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h2-7H2,1H3,(H2,12,13,14)

InChI Key

DYGQOKMJJPXFMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-acylglycerone-phosphates. These are glycerone-3-phosphates carrying an acyl substituent at the 1-position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

O-acylglycerone-phosphates

Alternative Parents

Substituents

O-acylglycerone-phosphate
Monosaccharide phosphate
Fatty acid ester
Alpha-acyloxy ketone
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0011679)

Exogenous

Food

Food (HMDB: HMDB0011679)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0011679)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0011679)

Role

Biological role

Energy source (HMDB: HMDB0011679)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011679)

Physical Properties

State

Solid

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	5.46 g/L	ALOGPS
logP	0.24	ALOGPS
logP	0.82	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	58.05 m³·mol⁻¹	ChemAxon
Polarizability	24.86 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	163.748	31661259
DarkChem	[M-H]-	159.067	31661259
DeepCCS	[M+H]+	153.86	30932474
DeepCCS	[M-H]-	149.956	30932474
DeepCCS	[M-2H]-	186.446	30932474
DeepCCS	[M+Na]+	162.675	30932474
AllCCS	[M+H]+	159.8	32859911
AllCCS	[M+H-H2O]+	156.6	32859911
AllCCS	[M+NH4]+	162.7	32859911
AllCCS	[M+Na]+	163.6	32859911
AllCCS	[M-H]-	157.8	32859911
AllCCS	[M+Na-2H]-	158.6	32859911
AllCCS	[M+HCOO]-	159.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.53 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7693 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.05 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1184.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	110.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	333.8 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	396.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	366.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	711.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	313.7 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	794.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	438.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	155.7 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	257.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DHAP(6:0)	CCCCCC(=O)OCC(=O)COP(O)(O)=O	3133.3	Standard polar	33892256
DHAP(6:0)	CCCCCC(=O)OCC(=O)COP(O)(O)=O	1719.0	Standard non polar	33892256
DHAP(6:0)	CCCCCC(=O)OCC(=O)COP(O)(O)=O	2062.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DHAP(6:0),1TMS,isomer #1	CCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C	2049.1	Semi standard non polar	33892256
DHAP(6:0),1TMS,isomer #1	CCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C	1930.2	Standard non polar	33892256
DHAP(6:0),1TMS,isomer #1	CCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C	2896.5	Standard polar	33892256
DHAP(6:0),1TMS,isomer #2	CCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C	2074.7	Semi standard non polar	33892256
DHAP(6:0),1TMS,isomer #2	CCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C	2009.7	Standard non polar	33892256
DHAP(6:0),1TMS,isomer #2	CCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C	3276.9	Standard polar	33892256
DHAP(6:0),1TMS,isomer #3	CCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C	2090.7	Semi standard non polar	33892256
DHAP(6:0),1TMS,isomer #3	CCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C	2012.2	Standard non polar	33892256
DHAP(6:0),1TMS,isomer #3	CCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C	3422.6	Standard polar	33892256
DHAP(6:0),2TMS,isomer #1	CCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2120.8	Semi standard non polar	33892256
DHAP(6:0),2TMS,isomer #1	CCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1998.6	Standard non polar	33892256
DHAP(6:0),2TMS,isomer #1	CCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2408.9	Standard polar	33892256
DHAP(6:0),2TMS,isomer #2	CCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2139.3	Semi standard non polar	33892256
DHAP(6:0),2TMS,isomer #2	CCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2054.3	Standard non polar	33892256
DHAP(6:0),2TMS,isomer #2	CCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2705.6	Standard polar	33892256
DHAP(6:0),2TMS,isomer #3	CCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2149.8	Semi standard non polar	33892256
DHAP(6:0),2TMS,isomer #3	CCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2042.7	Standard non polar	33892256
DHAP(6:0),2TMS,isomer #3	CCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2752.9	Standard polar	33892256
DHAP(6:0),3TMS,isomer #1	CCCCCC(=O)OCC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2177.4	Semi standard non polar	33892256
DHAP(6:0),3TMS,isomer #1	CCCCCC(=O)OCC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2120.1	Standard non polar	33892256
DHAP(6:0),3TMS,isomer #1	CCCCCC(=O)OCC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2332.0	Standard polar	33892256
DHAP(6:0),3TMS,isomer #2	CCCCCC(=O)OC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2195.8	Semi standard non polar	33892256
DHAP(6:0),3TMS,isomer #2	CCCCCC(=O)OC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2101.3	Standard non polar	33892256
DHAP(6:0),3TMS,isomer #2	CCCCCC(=O)OC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2375.3	Standard polar	33892256
DHAP(6:0),1TBDMS,isomer #1	CCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2289.6	Semi standard non polar	33892256
DHAP(6:0),1TBDMS,isomer #1	CCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2144.8	Standard non polar	33892256
DHAP(6:0),1TBDMS,isomer #1	CCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2988.4	Standard polar	33892256
DHAP(6:0),1TBDMS,isomer #2	CCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2331.1	Semi standard non polar	33892256
DHAP(6:0),1TBDMS,isomer #2	CCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2173.4	Standard non polar	33892256
DHAP(6:0),1TBDMS,isomer #2	CCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3293.8	Standard polar	33892256
DHAP(6:0),1TBDMS,isomer #3	CCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2328.5	Semi standard non polar	33892256
DHAP(6:0),1TBDMS,isomer #3	CCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2196.4	Standard non polar	33892256
DHAP(6:0),1TBDMS,isomer #3	CCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3421.1	Standard polar	33892256
DHAP(6:0),2TBDMS,isomer #1	CCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2572.7	Semi standard non polar	33892256
DHAP(6:0),2TBDMS,isomer #1	CCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2362.4	Standard non polar	33892256
DHAP(6:0),2TBDMS,isomer #1	CCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2647.0	Standard polar	33892256
DHAP(6:0),2TBDMS,isomer #2	CCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2579.0	Semi standard non polar	33892256
DHAP(6:0),2TBDMS,isomer #2	CCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2399.8	Standard non polar	33892256
DHAP(6:0),2TBDMS,isomer #2	CCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2901.4	Standard polar	33892256
DHAP(6:0),2TBDMS,isomer #3	CCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2592.7	Semi standard non polar	33892256
DHAP(6:0),2TBDMS,isomer #3	CCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2402.5	Standard non polar	33892256
DHAP(6:0),2TBDMS,isomer #3	CCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2912.1	Standard polar	33892256
DHAP(6:0),3TBDMS,isomer #1	CCCCCC(=O)OCC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2798.2	Semi standard non polar	33892256
DHAP(6:0),3TBDMS,isomer #1	CCCCCC(=O)OCC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2566.4	Standard non polar	33892256
DHAP(6:0),3TBDMS,isomer #1	CCCCCC(=O)OCC(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2640.7	Standard polar	33892256
DHAP(6:0),3TBDMS,isomer #2	CCCCCC(=O)OC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2824.0	Semi standard non polar	33892256
DHAP(6:0),3TBDMS,isomer #2	CCCCCC(=O)OC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2548.8	Standard non polar	33892256
DHAP(6:0),3TBDMS,isomer #2	CCCCCC(=O)OC=C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2661.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - DHAP(6:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pa-8900000000-70a641f702f20ae108e9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DHAP(6:0) 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 - DHAP(6:0) 10V, Positive-QTOF	splash10-0fr2-9760000000-05472691271d822d3438	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(6:0) 20V, Positive-QTOF	splash10-0zgj-9710000000-3064463835805d670142	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(6:0) 40V, Positive-QTOF	splash10-0a4j-9000000000-0af2d044e1667e00262b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(6:0) 10V, Negative-QTOF	splash10-014j-9640000000-633ea036478becb8ef1d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(6:0) 20V, Negative-QTOF	splash10-004j-9200000000-aec8710b6bbff62fa2da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(6:0) 40V, Negative-QTOF	splash10-004i-9000000000-5b44d77f83479ef96e15	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(6:0) 10V, Positive-QTOF	splash10-0v4i-1790000000-e071219f5a22ae20a750	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(6:0) 20V, Positive-QTOF	splash10-006t-9300000000-df0d88e85b8e2c8a07eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(6:0) 40V, Positive-QTOF	splash10-002b-9000000000-671ea54a23b99211204d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(6:0) 10V, Negative-QTOF	splash10-014i-6390000000-5340855d72dc5424e2ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(6:0) 20V, Negative-QTOF	splash10-00kb-9400000000-6d161ece39889a7da06b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(6:0) 40V, Negative-QTOF	splash10-0002-9000000000-9ee4c7d7e99dff3abc15	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB028367

KNApSAcK ID

Not Available

Chemspider ID

30776597

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481026

PDB ID

Not Available

ChEBI ID

169919

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

Not Available

Showing metabocard for DHAP(6:0) (HMDB0011679)

MOL for HMDB0011679 (DHAP(6:0))

3D MOL for HMDB0011679 (DHAP(6:0))

3D SDF for HMDB0011679 (DHAP(6:0))

3D-SDF for HMDB0011679 (DHAP(6:0))

PDB for HMDB0011679 (DHAP(6:0))

3D PDB for HMDB0011679 (DHAP(6:0))

SMILES for HMDB0011679 (DHAP(6:0))

INCHI for HMDB0011679 (DHAP(6:0))

Structure for HMDB0011679 (DHAP(6:0))

3D Structure for HMDB0011679 (DHAP(6:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra