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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-02-04 10:05:25 UTC

Update Date

2022-03-07 02:51:13 UTC

HMDB ID

HMDB0011675

Secondary Accession Numbers

HMDB11675

Metabolite Identification

Common Name

DHAP(10:0)

Description

DHAP(10:0) is the decanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by decanoic 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

HMDB0011675
     RDKit          3D
DHAP(10:0)
 46 45  0  0  0  0  0  0  0  0999 V2000
   -7.4711    0.5668    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668    0.8507    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -0.4493   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -0.3813   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469    0.0524    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    0.2931    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -0.7082    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -1.1847   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -2.1799   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -1.5135   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -2.2339   -1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -0.1801   -0.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.3397   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -0.2864    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -1.0725    1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    0.0272    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    0.9402   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    1.3915    0.1129 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4366    2.8880    0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600    0.6264    1.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2403    0.8819   -1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8170   -0.2501   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0085    1.5277    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710    0.2535    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658    1.6156   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    1.2188    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669   -1.1695    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -0.8921   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.4570   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    0.2238   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -0.6715    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    1.0117    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    0.6845    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    1.2360    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173   -0.2291    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -1.5821    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -0.2816   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -1.6385   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -3.0858   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -2.5340   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    0.0768   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    1.4473   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.4538    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099   -0.9006    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    0.1148    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100    0.9070   -2.0526 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  1  0
  7  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
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
M  END

  Mrv0541 02241201502D          

 21 20  0  0  0  0            999 V2000
    6.5855  -16.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980  -17.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980  -16.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605  -16.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231  -16.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855  -18.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2356  -15.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231  -14.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606  -15.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4731  -16.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1856  -18.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7731  -17.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356  -16.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9481  -17.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2981  -16.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7106  -16.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0106  -18.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980  -18.9311    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836  -19.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125  -18.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106  -19.6456    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
 15 10  1  0  0  0  0
 12 11  1  0  0  0  0
 17 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 13  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
  5  7  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011675

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H25O7P/c1-2-3-4-5-6-7-8-9-13(15)19-10-12(14)11-20-21(16,17)18/h2-11H2,1H3,(H2,16,17,18)

> <INCHI_KEY>
DWBYHKXQHTVKTE-UHFFFAOYSA-N

> <FORMULA>
C13H25O7P

> <MOLECULAR_WEIGHT>
324.3072

> <EXACT_MASS>
324.133789666

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.280402573316934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.601859597333333

> <ALOGPS_LOGS>
-2.94

> <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>
-7.034611009881338

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
76.4575

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011675
     RDKit          3D
DHAP(10:0)
 46 45  0  0  0  0  0  0  0  0999 V2000
   -7.4711    0.5668    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668    0.8507    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -0.4493   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -0.3813   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469    0.0524    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    0.2931    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -0.7082    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -1.1847   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -2.1799   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -1.5135   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -2.2339   -1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -0.1801   -0.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.3397   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -0.2864    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -1.0725    1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    0.0272    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    0.9402   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    1.3915    0.1129 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4366    2.8880    0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600    0.6264    1.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2403    0.8819   -1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8170   -0.2501   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0085    1.5277    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710    0.2535    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658    1.6156   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    1.2188    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669   -1.1695    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -0.8921   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.4570   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    0.2238   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -0.6715    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    1.0117    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    0.6845    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    1.2360    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173   -0.2291    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -1.5821    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -0.2816   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -1.6385   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -3.0858   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -2.5340   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    0.0768   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    1.4473   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.4538    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099   -0.9006    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    0.1148    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100    0.9070   -2.0526 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  1  0
  7  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
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  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      12.293 -31.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.063 -32.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.063 -30.003   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.753 -31.337   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      14.603 -30.003   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      12.293 -34.005   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.373 -28.670   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.603 -27.336   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.913 -28.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.683 -30.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.613 -34.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.843 -32.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.533 -31.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.303 -32.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.223 -30.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.993 -31.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.153 -34.005   0.000  0.00  0.00           C+0
HETATM   18  P   UNK     0      13.063 -35.338   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      11.729 -36.108   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      14.397 -34.568   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.833 -36.672   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   18                                                       
CONECT    7    8    9    5                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   15                                                       
CONECT   11   12   17                                                       
CONECT   12   11   14                                                       
CONECT   13   16   14                                                       
CONECT   14   12   13                                                       
CONECT   15   10   16                                                       
CONECT   16   13   15                                                       
CONECT   17   11                                                            
CONECT   18   19   20   21    6                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0011675
HETATM    1  C1  UNL     1      -7.471   0.567   0.486  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.967   0.851   0.273  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.369  -0.449  -0.123  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.857  -0.381  -0.429  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.147   0.052   0.776  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.707   0.293   0.803  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.685  -0.708   0.491  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.707  -1.185  -0.918  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.407  -2.180  -1.217  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.714  -1.513  -1.057  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.784  -2.234  -1.131  1.00  0.00           O  
HETATM   12  O2  UNL     1       1.942  -0.180  -0.835  1.00  0.00           O  
HETATM   13  C11 UNL     1       3.241   0.340  -0.704  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.909  -0.286   0.457  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.278  -1.073   1.138  1.00  0.00           O  
HETATM   16  C13 UNL     1       5.331   0.027   0.804  1.00  0.00           C  
HETATM   17  O4  UNL     1       5.778   0.940  -0.123  1.00  0.00           O  
HETATM   18  P1  UNL     1       7.385   1.391   0.113  1.00  0.00           P  
HETATM   19  O5  UNL     1       7.437   2.888   0.272  1.00  0.00           O  
HETATM   20  O6  UNL     1       8.060   0.626   1.471  1.00  0.00           O  
HETATM   21  O7  UNL     1       8.240   0.882  -1.275  1.00  0.00           O  
HETATM   22  H1  UNL     1      -7.817  -0.250  -0.157  1.00  0.00           H  
HETATM   23  H2  UNL     1      -8.008   1.528   0.325  1.00  0.00           H  
HETATM   24  H3  UNL     1      -7.571   0.253   1.539  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.866   1.616  -0.513  1.00  0.00           H  
HETATM   26  H5  UNL     1      -5.540   1.219   1.235  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.467  -1.169   0.715  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.840  -0.892  -1.014  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.670  -1.457  -0.728  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.681   0.224  -1.318  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.405  -0.672   1.615  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.654   1.012   1.119  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.440   0.684   1.855  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.506   1.236   0.190  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.317  -0.229   0.693  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.769  -1.582   1.215  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.434  -0.282  -1.556  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.630  -1.639  -1.242  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.326  -3.086  -0.583  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.306  -2.534  -2.266  1.00  0.00           H  
HETATM   41  H20 UNL     1       3.804   0.077  -1.641  1.00  0.00           H  
HETATM   42  H21 UNL     1       3.234   1.447  -0.562  1.00  0.00           H  
HETATM   43  H22 UNL     1       5.310   0.454   1.842  1.00  0.00           H  
HETATM   44  H23 UNL     1       5.910  -0.901   0.807  1.00  0.00           H  
HETATM   45  H24 UNL     1       8.887   0.115   1.209  1.00  0.00           H  
HETATM   46  H25 UNL     1       7.610   0.907  -2.053  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   41   42
CONECT   14   15   15   16
CONECT   16   17   43   44
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   45
CONECT   21   46
END

HMDB0011675
     RDKit          3D
DHAP(10:0)
 46 45  0  0  0  0  0  0  0  0999 V2000
   -7.4711    0.5668    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668    0.8507    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -0.4493   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -0.3813   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469    0.0524    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    0.2931    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -0.7082    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -1.1847   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -2.1799   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -1.5135   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -2.2339   -1.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -0.1801   -0.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.3397   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -0.2864    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -1.0725    1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    0.0272    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    0.9402   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    1.3915    0.1129 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4366    2.8880    0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600    0.6264    1.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2403    0.8819   -1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8170   -0.2501   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0085    1.5277    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710    0.2535    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658    1.6156   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    1.2188    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669   -1.1695    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -0.8921   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.4570   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    0.2238   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -0.6715    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    1.0117    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    0.6845    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    1.2360    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173   -0.2291    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -1.5821    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -0.2816   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -1.6385   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260   -3.0858   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -2.5340   -2.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    0.0768   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    1.4473   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.4538    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099   -0.9006    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    0.1148    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100    0.9070   -2.0526 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  1  0
  7  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
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 21 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Decanoylglycerone 3-phosphate	HMDB
Decanoyl dhap	HMDB
Decanoyl dihydroxyacetone phosphate	HMDB
Decanoyl-glycerone 3-phosphate	HMDB
[3-(Decanoyloxy)-2-oxopropoxy]phosphonate	Generator, HMDB

Chemical Formula

C₁₃H₂₅O₇P

Average Molecular Weight

324.3072

Monoisotopic Molecular Weight

324.133789666

IUPAC Name

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

Traditional Name

3-(decanoyloxy)-2-oxopropoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O

InChI Identifier

InChI=1S/C13H25O7P/c1-2-3-4-5-6-7-8-9-13(15)19-10-12(14)11-20-21(16,17)18/h2-11H2,1H3,(H2,16,17,18)

InChI Key

DWBYHKXQHTVKTE-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: HMDB0011675)

Exogenous

Food

Food (HMDB: HMDB0011675)

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: HMDB0011675)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0011675)

Role

Biological role

Energy source (HMDB: HMDB0011675)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011675)

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	0.37 g/L	ALOGPS
logP	2	ALOGPS
logP	2.6	ChemAxon
logS	-2.9	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	14	ChemAxon
Refractivity	76.46 m³·mol⁻¹	ChemAxon
Polarizability	33.28 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]+	179.926	31661259
DarkChem	[M-H]-	177.545	31661259
DeepCCS	[M+H]+	167.637	30932474
DeepCCS	[M-H]-	164.185	30932474
DeepCCS	[M-2H]-	199.042	30932474
DeepCCS	[M+Na]+	175.384	30932474
AllCCS	[M+H]+	176.5	32859911
AllCCS	[M+H-H2O]+	173.7	32859911
AllCCS	[M+NH4]+	179.0	32859911
AllCCS	[M+Na]+	179.8	32859911
AllCCS	[M-H]-	175.6	32859911
AllCCS	[M+Na-2H]-	176.4	32859911
AllCCS	[M+HCOO]-	177.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DHAP(10:0)	CCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O	3431.7	Standard polar	33892256
DHAP(10:0)	CCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O	2102.4	Standard non polar	33892256
DHAP(10:0)	CCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O	2439.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DHAP(10:0),1TMS,isomer #1	CCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C	2426.2	Semi standard non polar	33892256
DHAP(10:0),1TMS,isomer #1	CCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C	2302.7	Standard non polar	33892256
DHAP(10:0),1TMS,isomer #1	CCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C	3309.2	Standard polar	33892256
DHAP(10:0),1TMS,isomer #2	CCCCCCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C	2459.0	Semi standard non polar	33892256
DHAP(10:0),1TMS,isomer #2	CCCCCCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C	2345.3	Standard non polar	33892256
DHAP(10:0),1TMS,isomer #2	CCCCCCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C	3709.8	Standard polar	33892256
DHAP(10:0),1TMS,isomer #3	CCCCCCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C	2483.4	Semi standard non polar	33892256
DHAP(10:0),1TMS,isomer #3	CCCCCCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C	2345.7	Standard non polar	33892256
DHAP(10:0),1TMS,isomer #3	CCCCCCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C	3861.0	Standard polar	33892256
DHAP(10:0),2TMS,isomer #1	CCCCCCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2508.8	Semi standard non polar	33892256
DHAP(10:0),2TMS,isomer #1	CCCCCCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2377.0	Standard non polar	33892256
DHAP(10:0),2TMS,isomer #1	CCCCCCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2801.7	Standard polar	33892256
DHAP(10:0),2TMS,isomer #2	CCCCCCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2518.6	Semi standard non polar	33892256
DHAP(10:0),2TMS,isomer #2	CCCCCCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2397.4	Standard non polar	33892256
DHAP(10:0),2TMS,isomer #2	CCCCCCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3111.8	Standard polar	33892256
DHAP(10:0),2TMS,isomer #3	CCCCCCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2535.0	Semi standard non polar	33892256
DHAP(10:0),2TMS,isomer #3	CCCCCCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2390.4	Standard non polar	33892256
DHAP(10:0),2TMS,isomer #3	CCCCCCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3162.9	Standard polar	33892256
DHAP(10:0),3TMS,isomer #1	CCCCCCCCCC(=O)OCC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2559.5	Semi standard non polar	33892256
DHAP(10:0),3TMS,isomer #1	CCCCCCCCCC(=O)OCC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2451.2	Standard non polar	33892256
DHAP(10:0),3TMS,isomer #1	CCCCCCCCCC(=O)OCC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2687.5	Standard polar	33892256
DHAP(10:0),3TMS,isomer #2	CCCCCCCCCC(=O)OC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2577.8	Semi standard non polar	33892256
DHAP(10:0),3TMS,isomer #2	CCCCCCCCCC(=O)OC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2436.1	Standard non polar	33892256
DHAP(10:0),3TMS,isomer #2	CCCCCCCCCC(=O)OC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2737.4	Standard polar	33892256
DHAP(10:0),1TBDMS,isomer #1	CCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2672.6	Semi standard non polar	33892256
DHAP(10:0),1TBDMS,isomer #1	CCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2503.3	Standard non polar	33892256
DHAP(10:0),1TBDMS,isomer #1	CCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3390.6	Standard polar	33892256
DHAP(10:0),1TBDMS,isomer #2	CCCCCCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2718.5	Semi standard non polar	33892256
DHAP(10:0),1TBDMS,isomer #2	CCCCCCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2497.3	Standard non polar	33892256
DHAP(10:0),1TBDMS,isomer #2	CCCCCCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3706.0	Standard polar	33892256
DHAP(10:0),1TBDMS,isomer #3	CCCCCCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2724.8	Semi standard non polar	33892256
DHAP(10:0),1TBDMS,isomer #3	CCCCCCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2513.7	Standard non polar	33892256
DHAP(10:0),1TBDMS,isomer #3	CCCCCCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3836.6	Standard polar	33892256
DHAP(10:0),2TBDMS,isomer #1	CCCCCCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2969.7	Semi standard non polar	33892256
DHAP(10:0),2TBDMS,isomer #1	CCCCCCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2698.2	Standard non polar	33892256
DHAP(10:0),2TBDMS,isomer #1	CCCCCCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3005.3	Standard polar	33892256
DHAP(10:0),2TBDMS,isomer #2	CCCCCCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2977.0	Semi standard non polar	33892256
DHAP(10:0),2TBDMS,isomer #2	CCCCCCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2709.6	Standard non polar	33892256
DHAP(10:0),2TBDMS,isomer #2	CCCCCCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3273.0	Standard polar	33892256
DHAP(10:0),2TBDMS,isomer #3	CCCCCCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2992.6	Semi standard non polar	33892256
DHAP(10:0),2TBDMS,isomer #3	CCCCCCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2712.1	Standard non polar	33892256
DHAP(10:0),2TBDMS,isomer #3	CCCCCCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3282.3	Standard polar	33892256
DHAP(10:0),3TBDMS,isomer #1	CCCCCCCCCC(=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	3207.2	Semi standard non polar	33892256
DHAP(10:0),3TBDMS,isomer #1	CCCCCCCCCC(=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	2849.9	Standard non polar	33892256
DHAP(10:0),3TBDMS,isomer #1	CCCCCCCCCC(=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	2961.6	Standard polar	33892256
DHAP(10:0),3TBDMS,isomer #2	CCCCCCCCCC(=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	3227.3	Semi standard non polar	33892256
DHAP(10:0),3TBDMS,isomer #2	CCCCCCCCCC(=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	2842.5	Standard non polar	33892256
DHAP(10:0),3TBDMS,isomer #2	CCCCCCCCCC(=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	2981.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - DHAP(10:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-5900000000-653a99985ef0ad522f98	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DHAP(10:0) 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(10:0) 10V, Positive-QTOF	splash10-056s-4935000000-2f21c3f829a7e1856388	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(10:0) 20V, Positive-QTOF	splash10-0pdi-3911000000-6c850cef81873880555c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(10:0) 40V, Positive-QTOF	splash10-0a4m-9400000000-f8f00a17b22a396b780d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(10:0) 10V, Negative-QTOF	splash10-00di-3903000000-8feccf4465d988ce5dfe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(10:0) 20V, Negative-QTOF	splash10-004i-9500000000-e32b8f88b97bb7811a5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(10:0) 40V, Negative-QTOF	splash10-004i-9000000000-e32f0e67a1ccdb96f26e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(10:0) 10V, Negative-QTOF	splash10-00di-1009000000-3ffd0045bca72cdc3c30	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(10:0) 20V, Negative-QTOF	splash10-00fr-4900000000-03935e7606961a7e056c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(10:0) 40V, Negative-QTOF	splash10-0h6r-3900000000-03720111eb574d055237	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(10:0) 10V, Positive-QTOF	splash10-056r-0149000000-f78267102ba695443e28	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(10:0) 20V, Positive-QTOF	splash10-0pdi-1920000000-28fc431b870092906fc7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(10:0) 40V, Positive-QTOF	splash10-0a4j-9100000000-d1d046b5a416a81140c1	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

FDB028363

KNApSAcK ID

Not Available

Chemspider ID

30776594

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481023

PDB ID

Not Available

ChEBI ID

172550

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(10:0) (HMDB0011675)

MOL for HMDB0011675 (DHAP(10:0))

3D MOL for HMDB0011675 (DHAP(10:0))

3D SDF for HMDB0011675 (DHAP(10:0))

3D-SDF for HMDB0011675 (DHAP(10:0))

PDB for HMDB0011675 (DHAP(10:0))

3D PDB for HMDB0011675 (DHAP(10:0))

SMILES for HMDB0011675 (DHAP(10:0))

INCHI for HMDB0011675 (DHAP(10:0))

Structure for HMDB0011675 (DHAP(10:0))

3D Structure for HMDB0011675 (DHAP(10:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra