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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-29 13:51:13 UTC

Update Date

2020-02-26 21:34:32 UTC

HMDB ID

HMDB0011142

Secondary Accession Numbers

HMDB11142

Metabolite Identification

Common Name

DHAP(O-18:0)

Description

DHAP(O-18:0) is the octadecanoyl derivative of Dihydroxyacetone phosphate. It is also known as an alkyl-DHAP. This compound is formed by octadecanoic 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. 1-Octadecyl-glycerone-3-phosphate is an intermediate in Ether lipid metabolism. DHAP(O-18:0) or 1-Octadecyl-glycerone-3-phosphate is converted from 1-Octadecanoyl-glycerone-3-phosphate via alkylglycerone phosphate synthase (EC: 2.5.1.26). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. Ether lipids are called plasmalogens (1-O-1'-alkenyl-2-acylglycerophospholipids) if these are glycerol-containing phospholipids with an unsaturated O-(1-alkenyl) (vinyl ether) group at the first position on the glycerol chain. Plasmalogens as well as some 1-O-alkyl lipids are ubiquitous and sometimes major parts of the cell membranes in mammals and anaerobic bacteria. In archaea, ether lipids are the major polar lipids in the cell envelope and their abundance is one of the major characteristics that separate this group of prokaryotes from the bacteria. In these cells, diphytanylglycerolipids or bipolar macrocyclic tetraethers can form covalently linked 'bilayers'. (Wikipedia).

Structure

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


  Mrv0541 02241201202D          

 28 27  0  0  0  0            999 V2000
   20.2370   -6.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5227   -7.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8080   -6.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9461   -7.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0931   -7.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5231   -7.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6212   -6.6815    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.2315   -6.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0110   -7.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2963   -6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -7.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -6.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710   -7.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853   -6.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   -7.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149   -6.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   -7.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440   -6.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9587   -7.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730   -6.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3877   -7.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026   -6.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8055   -7.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5204   -6.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2351   -7.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9494   -6.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6641   -7.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3784   -6.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
  5 28  1  0  0  0  0
M  END

HMDB0011142
     RDKit          3D
DHAP(O-18:0)
 71 70  0  0  0  0  0  0  0  0999 V2000
   -7.9509    3.2498   -2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0524    2.3476   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190    1.2230   -2.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197    0.2716   -1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037   -0.3302   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833   -1.3161    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -0.6429    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -1.6307    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -2.7245    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -3.7608    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -3.0574    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -2.4099    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -1.7080    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.6494    1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.1440    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    0.9890    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    0.4214    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   -0.6177    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635   -1.1131   -0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.2258   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    0.4351   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    0.1134    1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    1.5094   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320    1.6628   -2.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094    2.8357   -2.9809 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.7168    2.2255   -4.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056    4.1578   -3.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320    3.4221   -2.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0727    4.2198   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4875    3.4268   -3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9291    2.7231   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1783    2.9804   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5765    2.0556   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103    0.6520   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587    1.6404   -3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728   -0.5552   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    0.8211   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3540   -0.8409   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7086    0.4725    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2204   -2.0649   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459   -1.8053    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   -0.3114   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    0.2518    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -2.0011    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -1.0436    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670   -2.3065   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -3.3164    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -4.5202    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -4.2520    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -3.8884    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -2.3670    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -3.2366   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -1.6608   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -2.5267    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -1.4303   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -1.1616    2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    0.0460    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -0.5665    3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    0.7753    3.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    1.7967    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.5906    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901    1.3457    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.0867   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -0.2404    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366   -1.4452    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909   -0.7891   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    0.6195   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926    2.4564   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0208    1.3417   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254    4.8324   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938    3.3734   -1.1471 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 23 68  1  0
 23 69  1  0
 27 70  1  0
 28 71  1  0
M  END


  Mrv0541 02241201202D          

 28 27  0  0  0  0            999 V2000
   20.2370   -6.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5227   -7.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8080   -6.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9461   -7.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0931   -7.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5231   -7.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6212   -6.6815    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.2315   -6.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0110   -7.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2963   -6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -7.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -6.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710   -7.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853   -6.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   -7.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149   -6.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   -7.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440   -6.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9587   -7.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730   -6.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3877   -7.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026   -6.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8055   -7.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5204   -6.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2351   -7.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9494   -6.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6641   -7.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3784   -6.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
  5 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011142

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h2-20H2,1H3,(H2,23,24,25)

> <INCHI_KEY>
DSLZSTBYLRGPIK-UHFFFAOYSA-N

> <FORMULA>
C21H43O6P

> <MOLECULAR_WEIGHT>
422.5363

> <EXACT_MASS>
422.27972562

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.651706797317175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
6.539204513333333

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.219846823024005

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.189755239189492

> <JCHEM_PKA_STRONGEST_BASIC>
-4.175545456923896

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
113.51089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011142
     RDKit          3D
DHAP(O-18:0)
 71 70  0  0  0  0  0  0  0  0999 V2000
   -7.9509    3.2498   -2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0524    2.3476   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190    1.2230   -2.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197    0.2716   -1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037   -0.3302   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833   -1.3161    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -0.6429    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -1.6307    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -2.7245    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -3.7608    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -3.0574    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -2.4099    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -1.7080    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.6494    1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.1440    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    0.9890    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    0.4214    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   -0.6177    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635   -1.1131   -0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.2258   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    0.4351   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    0.1134    1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    1.5094   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320    1.6628   -2.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094    2.8357   -2.9809 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.7168    2.2255   -4.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056    4.1578   -3.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320    3.4221   -2.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0727    4.2198   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4875    3.4268   -3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9291    2.7231   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1783    2.9804   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5765    2.0556   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103    0.6520   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587    1.6404   -3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728   -0.5552   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    0.8211   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3540   -0.8409   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7086    0.4725    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2204   -2.0649   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459   -1.8053    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   -0.3114   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    0.2518    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -2.0011    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -1.0436    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670   -2.3065   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -3.3164    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -4.5202    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -4.2520    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -3.8884    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -2.3670    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -3.2366   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -1.6608   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -2.5267    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -1.4303   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -1.1616    2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    0.0460    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -0.5665    3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    0.7753    3.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    1.7967    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.5906    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901    1.3457    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.0867   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -0.2404    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366   -1.4452    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909   -0.7891   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    0.6195   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926    2.4564   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0208    1.3417   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254    4.8324   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938    3.3734   -1.1471 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 23 68  1  0
 23 69  1  0
 27 70  1  0
 28 71  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      37.776 -12.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.442 -13.201   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.108 -12.432   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      39.099 -13.200   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      33.774 -13.202   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      36.443 -14.729   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      40.360 -12.472   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      39.632 -11.212   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      41.087 -13.732   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      41.620 -11.745   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.795 -13.214   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.129 -12.444   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.453 -13.213   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.786 -12.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.120 -13.211   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.454 -12.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.789 -13.210   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.122 -12.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.456 -13.209   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.790 -12.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.124 -13.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.458 -12.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.770 -13.206   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.105 -12.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.439 -13.205   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.772 -12.434   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.106 -13.204   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.440 -12.433   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   28                                                       
CONECT    6    2                                                            
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11   12                                                            
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    5                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0011142
HETATM    1  C1  UNL     1      -7.951   3.250  -2.267  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.052   2.348  -1.409  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.619   1.223  -2.280  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.720   0.272  -1.562  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.404  -0.330  -0.388  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.483  -1.316   0.303  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.244  -0.643   0.783  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.341  -1.631   1.512  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.962  -2.725   0.578  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.054  -3.761   1.205  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.785  -3.057   1.662  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.089  -2.410   0.512  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.211  -1.708   0.940  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.935  -0.649   1.926  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.058   0.144   2.483  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.879   0.989   1.617  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.682   0.421   0.519  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.688  -0.618   0.972  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.364  -1.113  -0.099  1.00  0.00           O  
HETATM   20  C19 UNL     1       6.064  -0.226  -0.845  1.00  0.00           C  
HETATM   21  C20 UNL     1       7.157   0.435  -0.108  1.00  0.00           C  
HETATM   22  O2  UNL     1       7.412   0.113   1.030  1.00  0.00           O  
HETATM   23  C21 UNL     1       7.931   1.509  -0.815  1.00  0.00           C  
HETATM   24  O3  UNL     1       7.432   1.663  -2.080  1.00  0.00           O  
HETATM   25  P1  UNL     1       8.209   2.836  -2.981  1.00  0.00           P  
HETATM   26  O4  UNL     1       8.717   2.225  -4.270  1.00  0.00           O  
HETATM   27  O5  UNL     1       7.206   4.158  -3.318  1.00  0.00           O  
HETATM   28  O6  UNL     1       9.532   3.422  -2.104  1.00  0.00           O  
HETATM   29  H1  UNL     1      -8.073   4.220  -1.756  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.488   3.427  -3.237  1.00  0.00           H  
HETATM   31  H3  UNL     1      -8.929   2.723  -2.311  1.00  0.00           H  
HETATM   32  H4  UNL     1      -6.178   2.980  -1.125  1.00  0.00           H  
HETATM   33  H5  UNL     1      -7.577   2.056  -0.495  1.00  0.00           H  
HETATM   34  H6  UNL     1      -7.510   0.652  -2.629  1.00  0.00           H  
HETATM   35  H7  UNL     1      -6.059   1.640  -3.145  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.373  -0.555  -2.218  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.807   0.821  -1.209  1.00  0.00           H  
HETATM   38  H10 UNL     1      -7.354  -0.841  -0.669  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.709   0.472   0.325  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.220  -2.065  -0.499  1.00  0.00           H  
HETATM   41  H13 UNL     1      -6.046  -1.805   1.113  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.633  -0.311  -0.099  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.419   0.252   1.388  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.826  -2.001   2.440  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.464  -1.044   1.837  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.567  -2.307  -0.355  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.876  -3.316   0.262  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.729  -4.520   0.467  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.503  -4.252   2.068  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.142  -3.888   2.076  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.082  -2.367   2.452  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.249  -3.237  -0.175  1.00  0.00           H  
HETATM   53  H25 UNL     1      -0.683  -1.661  -0.010  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.782  -2.527   1.466  1.00  0.00           H  
HETATM   55  H27 UNL     1       1.682  -1.430  -0.001  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.430  -1.162   2.819  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.108   0.046   1.552  1.00  0.00           H  
HETATM   58  H30 UNL     1       2.690  -0.567   3.114  1.00  0.00           H  
HETATM   59  H31 UNL     1       1.579   0.775   3.321  1.00  0.00           H  
HETATM   60  H32 UNL     1       2.231   1.797   1.151  1.00  0.00           H  
HETATM   61  H33 UNL     1       3.569   1.591   2.298  1.00  0.00           H  
HETATM   62  H34 UNL     1       4.290   1.346   0.135  1.00  0.00           H  
HETATM   63  H35 UNL     1       3.199   0.087  -0.390  1.00  0.00           H  
HETATM   64  H36 UNL     1       5.366  -0.240   1.736  1.00  0.00           H  
HETATM   65  H37 UNL     1       4.037  -1.445   1.424  1.00  0.00           H  
HETATM   66  H38 UNL     1       6.491  -0.789  -1.747  1.00  0.00           H  
HETATM   67  H39 UNL     1       5.436   0.619  -1.264  1.00  0.00           H  
HETATM   68  H40 UNL     1       7.693   2.456  -0.252  1.00  0.00           H  
HETATM   69  H41 UNL     1       9.021   1.342  -0.759  1.00  0.00           H  
HETATM   70  H42 UNL     1       7.325   4.832  -2.616  1.00  0.00           H  
HETATM   71  H43 UNL     1       9.294   3.373  -1.147  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   64   65
CONECT   19   20
CONECT   20   21   66   67
CONECT   21   22   22   23
CONECT   23   24   68   69
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   70
CONECT   28   71
END

HMDB0011142
     RDKit          3D
DHAP(O-18:0)
 71 70  0  0  0  0  0  0  0  0999 V2000
   -7.9509    3.2498   -2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0524    2.3476   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190    1.2230   -2.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197    0.2716   -1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4037   -0.3302   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833   -1.3161    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -0.6429    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -1.6307    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -2.7245    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -3.7608    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -3.0574    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -2.4099    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -1.7080    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.6494    1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.1440    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    0.9890    1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    0.4214    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   -0.6177    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3635   -1.1131   -0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -0.2258   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    0.4351   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    0.1134    1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    1.5094   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320    1.6628   -2.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2094    2.8357   -2.9809 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.7168    2.2255   -4.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056    4.1578   -3.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320    3.4221   -2.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0727    4.2198   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4875    3.4268   -3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9291    2.7231   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1783    2.9804   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5765    2.0556   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103    0.6520   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587    1.6404   -3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728   -0.5552   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    0.8211   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3540   -0.8409   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7086    0.4725    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2204   -2.0649   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459   -1.8053    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332   -0.3114   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    0.2518    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -2.0011    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -1.0436    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5670   -2.3065   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -3.3164    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -4.5202    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -4.2520    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -3.8884    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -2.3670    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -3.2366   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829   -1.6608   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -2.5267    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -1.4303   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -1.1616    2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    0.0460    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -0.5665    3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    0.7753    3.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    1.7967    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    1.5906    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901    1.3457    0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.0867   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -0.2404    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366   -1.4452    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909   -0.7891   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    0.6195   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926    2.4564   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0208    1.3417   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254    4.8324   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938    3.3734   -1.1471 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 23 68  1  0
 23 69  1  0
 27 70  1  0
 28 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Octadecyl dhap	HMDB
1-Octadecyl dihdroxyacetone phosphate	HMDB
1-Octadecyl-glycerone-3-phosphate	HMDB
Octadecyldihydroxyacetone phosphate	MeSH, HMDB

Chemical Formula

C₂₁H₄₃O₆P

Average Molecular Weight

422.5363

Monoisotopic Molecular Weight

422.27972562

IUPAC Name

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

Traditional Name

3-(octadecyloxy)-2-oxopropoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O

InChI Identifier

InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h2-20H2,1H3,(H2,23,24,25)

InChI Key

DSLZSTBYLRGPIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

O-alkylglycerone phosphates

Alternative Parents

Substituents

O-alkylglycerone phosphate
Monosaccharide phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Ether
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-alkylglycerone 3-phosphate (CHEBI:78163 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0011142)

Cellular substructure

Membrane (HMDB: HMDB0011142)

Source

Endogenous

Endogenous (HMDB: HMDB0011142)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Plasmalogen Synthesis (HMDB: HMDB0011142)

Plasmalogen Synthesis (HMDB: HMDB0011142)

Role

Not Available

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	0.0013 g/L	ALOGPS
logP	5.82	ALOGPS
logP	6.54	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	113.51 m³·mol⁻¹	ChemAxon
Polarizability	50.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	206.681	31661259
DarkChem	[M-H]-	204.368	31661259
DeepCCS	[M+H]+	195.351	30932474
DeepCCS	[M-H]-	192.045	30932474
DeepCCS	[M-2H]-	226.469	30932474
DeepCCS	[M+Na]+	203.098	30932474
AllCCS	[M+H]+	211.6	32859911
AllCCS	[M+H-H2O]+	209.6	32859911
AllCCS	[M+NH4]+	213.5	32859911
AllCCS	[M+Na]+	214.0	32859911
AllCCS	[M-H]-	205.2	32859911
AllCCS	[M+Na-2H]-	207.1	32859911
AllCCS	[M+HCOO]-	209.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DHAP(O-18:0)	CCCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O	3351.8	Standard polar	33892256
DHAP(O-18:0)	CCCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O	2830.3	Standard non polar	33892256
DHAP(O-18:0)	CCCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O	3190.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DHAP(O-18:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O[Si](C)(C)C	3126.0	Semi standard non polar	33892256
DHAP(O-18:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O[Si](C)(C)C	2999.0	Standard non polar	33892256
DHAP(O-18:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O[Si](C)(C)C	3901.7	Standard polar	33892256
DHAP(O-18:0),1TMS,isomer #2	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O)O)O[Si](C)(C)C	3175.4	Semi standard non polar	33892256
DHAP(O-18:0),1TMS,isomer #2	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O)O)O[Si](C)(C)C	2970.8	Standard non polar	33892256
DHAP(O-18:0),1TMS,isomer #2	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O)O)O[Si](C)(C)C	4296.2	Standard polar	33892256
DHAP(O-18:0),1TMS,isomer #3	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O)O)O[Si](C)(C)C	3223.2	Semi standard non polar	33892256
DHAP(O-18:0),1TMS,isomer #3	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O)O)O[Si](C)(C)C	2960.6	Standard non polar	33892256
DHAP(O-18:0),1TMS,isomer #3	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O)O)O[Si](C)(C)C	4446.5	Standard polar	33892256
DHAP(O-18:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3122.9	Semi standard non polar	33892256
DHAP(O-18:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3048.0	Standard non polar	33892256
DHAP(O-18:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3373.1	Standard polar	33892256
DHAP(O-18:0),2TMS,isomer #2	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3233.0	Semi standard non polar	33892256
DHAP(O-18:0),2TMS,isomer #2	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2978.4	Standard non polar	33892256
DHAP(O-18:0),2TMS,isomer #2	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3697.1	Standard polar	33892256
DHAP(O-18:0),2TMS,isomer #3	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3227.1	Semi standard non polar	33892256
DHAP(O-18:0),2TMS,isomer #3	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2994.3	Standard non polar	33892256
DHAP(O-18:0),2TMS,isomer #3	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3740.7	Standard polar	33892256
DHAP(O-18:0),3TMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3257.1	Semi standard non polar	33892256
DHAP(O-18:0),3TMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2981.6	Standard non polar	33892256
DHAP(O-18:0),3TMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3219.9	Standard polar	33892256
DHAP(O-18:0),3TMS,isomer #2	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3256.7	Semi standard non polar	33892256
DHAP(O-18:0),3TMS,isomer #2	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2986.6	Standard non polar	33892256
DHAP(O-18:0),3TMS,isomer #2	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3245.3	Standard polar	33892256
DHAP(O-18:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3383.0	Semi standard non polar	33892256
DHAP(O-18:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3153.3	Standard non polar	33892256
DHAP(O-18:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3968.8	Standard polar	33892256
DHAP(O-18:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3440.1	Semi standard non polar	33892256
DHAP(O-18:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3091.1	Standard non polar	33892256
DHAP(O-18:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4280.3	Standard polar	33892256
DHAP(O-18:0),1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3483.4	Semi standard non polar	33892256
DHAP(O-18:0),1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3084.8	Standard non polar	33892256
DHAP(O-18:0),1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4404.2	Standard polar	33892256
DHAP(O-18:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3656.7	Semi standard non polar	33892256
DHAP(O-18:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3286.3	Standard non polar	33892256
DHAP(O-18:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3515.1	Standard polar	33892256
DHAP(O-18:0),2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3674.0	Semi standard non polar	33892256
DHAP(O-18:0),2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3213.8	Standard non polar	33892256
DHAP(O-18:0),2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCOCC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3786.5	Standard polar	33892256
DHAP(O-18:0),2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3689.7	Semi standard non polar	33892256
DHAP(O-18:0),2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3235.1	Standard non polar	33892256
DHAP(O-18:0),2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCOC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3788.4	Standard polar	33892256
DHAP(O-18:0),3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=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	3868.1	Semi standard non polar	33892256
DHAP(O-18:0),3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=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	3317.1	Standard non polar	33892256
DHAP(O-18:0),3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOCC(=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	3447.2	Standard polar	33892256
DHAP(O-18:0),3TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCOC=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	3901.5	Semi standard non polar	33892256
DHAP(O-18:0),3TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCOC=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	3333.8	Standard non polar	33892256
DHAP(O-18:0),3TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCOC=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	3450.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - DHAP(O-18:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2921000000-707e951e2f249a0c8456	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DHAP(O-18:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DHAP(O-18:0) 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(O-18:0) 10V, Positive-QTOF	splash10-00dj-6236900000-250953ab98daae84461f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(O-18:0) 20V, Positive-QTOF	splash10-0udi-5986300000-a9594fbed5528bb4c456	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(O-18:0) 40V, Positive-QTOF	splash10-0udj-9262000000-9ff6cbd7ba10f45d1560	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(O-18:0) 10V, Negative-QTOF	splash10-00fr-6120900000-2057f81918546a461953	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(O-18:0) 20V, Negative-QTOF	splash10-004i-9010000000-0eafcb7cda2c77ee4073	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(O-18:0) 40V, Negative-QTOF	splash10-004i-9000000000-51b409ce9fb4be773cf9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(O-18:0) 10V, Negative-QTOF	splash10-00di-1000900000-ce2f2d0d83bfe0c120a6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(O-18:0) 20V, Negative-QTOF	splash10-004i-9030100000-aa6fa1c045ef23d13a3d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(O-18:0) 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(O-18:0) 10V, Positive-QTOF	splash10-00di-1103900000-b64c0f89dc9b0ca50c3f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(O-18:0) 20V, Positive-QTOF	splash10-004i-5349100000-dec5743388f44ec0d5d5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(O-18:0) 40V, Positive-QTOF	splash10-052b-9100000000-674e3d4eb872c8b7b6d3	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Plasmalogen Synthesis		Not Available

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

FDB027917

KNApSAcK ID

Not Available

Chemspider ID

25996866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49791756

PDB ID

Not Available

ChEBI ID

78163

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

Enzymes

Enzyme Details

1. Alkyldihydroxyacetonephosphate synthase, peroxisomal

General function:: Involved in catalytic activity
Specific function:: 1-acyl-glycerone 3-phosphate + a long-chain alcohol = an alkyl-glycerone 3-phosphate + a long-chain acid anion
Gene Name:: AGPS
Uniprot ID:: O00116
Molecular weight:: 72911.2

Showing metabocard for DHAP(O-18:0) (HMDB0011142)

MOL for HMDB0011142 (DHAP(O-18:0))

3D MOL for HMDB0011142 (DHAP(O-18:0))

3D SDF for HMDB0011142 (DHAP(O-18:0))

3D-SDF for HMDB0011142 (DHAP(O-18:0))

PDB for HMDB0011142 (DHAP(O-18:0))

3D PDB for HMDB0011142 (DHAP(O-18:0))

SMILES for HMDB0011142 (DHAP(O-18:0))

INCHI for HMDB0011142 (DHAP(O-18:0))

Structure for HMDB0011142 (DHAP(O-18:0))

3D Structure for HMDB0011142 (DHAP(O-18:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes