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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-29 12:24:48 UTC

Update Date

2022-03-07 02:51:03 UTC

HMDB ID

HMDB0011133

Secondary Accession Numbers

HMDB11133

Metabolite Identification

Common Name

DHAP(18:0)

Description

DHAP(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(18:0) or 1-Octadecanoyl-glycerone-3-phosphate is the precursor to 1-Octadecyl-glycerone-3-phosphate DHAP(18:0e) which is generated 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          

 29 28  0  0  0  0            999 V2000
   10.5695   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2446   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9197   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8944   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5949   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -3.3797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -2.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -3.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4554   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7410   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0265   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3120   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5976   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8830   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1686   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4541   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7396   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0252   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3107   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5962   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8817   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1672   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4528   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7383   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0238   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3094   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3094   -2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358   -4.2331    0.0000 O   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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6  4  1  0  0  0  0
 11 10  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  2  0  0  0  0
  5 27  1  0  0  0  0
  2 29  2  0  0  0  0
M  END

HMDB0011133
     RDKit          3D
DHAP(18:0)
 70 69  0  0  0  0  0  0  0  0999 V2000
   -8.2288   -2.0862    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8797   -0.7440    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042    0.3985    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1309    0.2908   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656    1.4050   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    1.5095    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.2940    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    0.0067   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.0816   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    1.6384   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    0.8127   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -0.2879    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -0.9865    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -1.6791    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -0.8966   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    0.1206    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.9598   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    0.1646   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736    0.6954   -2.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144   -1.1576   -0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938   -1.9043   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -1.4620   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -1.9191   -1.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -0.5287   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581   -0.3379   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6052    0.7567    1.2373 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.2684    0.0592    2.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    1.2671    1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5603    2.0781    1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329   -2.4474   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9523   -2.8325    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3290   -2.1319    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6160   -0.6906   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4324   -0.6203    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1866    0.3347    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5037    1.3402    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6732   -0.7162   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8898    0.3802   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7524    2.3622   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631    1.4074   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    2.3708   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    1.6936    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806    0.5414    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -0.6025    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823   -0.0931   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -0.9967   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.7018   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    1.9233   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    2.2216    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    2.4644   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.4695    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    0.3264   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -1.0405    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    0.1054    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -1.7275    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -0.1925    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -2.2893    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.5338   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.6442   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -0.4393   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -0.4908    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    0.7043    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    1.5950   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968    1.6777    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894   -1.8183   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321   -2.9935   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5655   -0.9793    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    0.4610   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6974    0.8480    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0624    2.8027    0.6152 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 21 65  1  0
 21 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  0
 29 70  1  0
M  END


  Mrv0541 02241201202D          

 29 28  0  0  0  0            999 V2000
   10.5695   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2446   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9197   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8944   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5949   -3.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -3.3797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -2.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -3.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4554   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7410   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0265   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3120   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5976   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8830   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1686   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4541   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7396   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0252   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3107   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5962   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8817   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1672   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4528   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7383   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0238   -3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3094   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3094   -2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358   -4.2331    0.0000 O   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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6  4  1  0  0  0  0
 11 10  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  2  0  0  0  0
  5 27  1  0  0  0  0
  2 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011133

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)

> <INCHI_KEY>
GTPATKZCXDKGQS-UHFFFAOYSA-N

> <FORMULA>
C21H41O7P

> <MOLECULAR_WEIGHT>
436.5198

> <EXACT_MASS>
436.258990178

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.41520466596951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.1584089173333325

> <ALOGPS_LOGS>
-5.71

> <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>
110.13

> <JCHEM_REFRACTIVITY>
113.26549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearoylglycerone phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011133
     RDKit          3D
DHAP(18:0)
 70 69  0  0  0  0  0  0  0  0999 V2000
   -8.2288   -2.0862    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8797   -0.7440    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042    0.3985    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1309    0.2908   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656    1.4050   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    1.5095    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.2940    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    0.0067   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.0816   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    1.6384   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    0.8127   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -0.2879    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -0.9865    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -1.6791    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -0.8966   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    0.1206    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.9598   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    0.1646   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736    0.6954   -2.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144   -1.1576   -0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938   -1.9043   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -1.4620   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -1.9191   -1.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -0.5287   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581   -0.3379   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6052    0.7567    1.2373 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.2684    0.0592    2.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    1.2671    1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5603    2.0781    1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329   -2.4474   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9523   -2.8325    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3290   -2.1319    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6160   -0.6906   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4324   -0.6203    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1866    0.3347    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5037    1.3402    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6732   -0.7162   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8898    0.3802   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7524    2.3622   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631    1.4074   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    2.3708   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    1.6936    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806    0.5414    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -0.6025    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823   -0.0931   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -0.9967   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.7018   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    1.9233   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    2.2216    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    2.4644   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.4695    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    0.3264   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -1.0405    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    0.1054    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -1.7275    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -0.1925    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -2.2893    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.5338   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.6442   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -0.4393   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -0.4908    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    0.7043    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    1.5950   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968    1.6777    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894   -1.8183   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321   -2.9935   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5655   -0.9793    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    0.4610   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6974    0.8480    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0624    2.8027    0.6152 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 21 65  1  0
 21 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  0
 29 70  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      19.730  -5.581   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.990  -6.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.250  -5.581   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.470  -6.309   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      23.510  -6.309   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      15.848  -6.309   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      17.168  -8.326   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.848  -4.255   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.959  -7.060   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      47.517  -6.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.183  -5.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.849  -6.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.516  -5.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.182  -6.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.848  -5.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.515  -6.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.181  -5.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.847  -6.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.514  -5.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.180  -6.309   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.846  -5.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.513  -6.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.179  -5.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.845  -6.309   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.511  -5.539   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.178  -6.309   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.844  -5.539   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      24.844  -3.999   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.973  -7.902   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    5                                                       
CONECT    4    1    6                                                       
CONECT    5    3   27                                                       
CONECT    6    7    8    9    4                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10   11                                                            
CONECT   11   10   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    5                                                  
CONECT   28   27                                                            
CONECT   29    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0011133
HETATM    1  C1  UNL     1      -8.229  -2.086   0.726  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.880  -0.744   0.725  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.904   0.399   0.586  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.131   0.291  -0.711  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.166   1.405  -0.870  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.126   1.509   0.189  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.245   0.294   0.314  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.495   0.007  -0.972  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.609   1.082  -1.423  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.528   1.638  -0.631  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.367   0.813  -0.179  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.637  -0.288   0.748  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.537  -0.987   1.306  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.507  -1.679   0.471  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.360  -0.897  -0.457  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.170   0.121   0.326  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.060   0.960  -0.520  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.075   0.165  -1.229  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.774   0.695  -2.157  1.00  0.00           O  
HETATM   20  O2  UNL     1       5.314  -1.158  -0.928  1.00  0.00           O  
HETATM   21  C19 UNL     1       6.294  -1.904  -1.585  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.646  -1.462  -1.236  1.00  0.00           C  
HETATM   23  O3  UNL     1       8.588  -1.919  -1.903  1.00  0.00           O  
HETATM   24  C21 UNL     1       7.962  -0.529  -0.153  1.00  0.00           C  
HETATM   25  O4  UNL     1       9.358  -0.338  -0.042  1.00  0.00           O  
HETATM   26  P1  UNL     1       9.605   0.757   1.237  1.00  0.00           P  
HETATM   27  O5  UNL     1       9.268   0.059   2.537  1.00  0.00           O  
HETATM   28  O6  UNL     1      11.211   1.267   1.292  1.00  0.00           O  
HETATM   29  O7  UNL     1       8.560   2.078   1.043  1.00  0.00           O  
HETATM   30  H1  UNL     1      -7.933  -2.447  -0.278  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.952  -2.832   1.126  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.329  -2.132   1.371  1.00  0.00           H  
HETATM   33  H4  UNL     1      -9.616  -0.691  -0.106  1.00  0.00           H  
HETATM   34  H5  UNL     1      -9.432  -0.620   1.679  1.00  0.00           H  
HETATM   35  H6  UNL     1      -7.187   0.335   1.410  1.00  0.00           H  
HETATM   36  H7  UNL     1      -8.504   1.340   0.623  1.00  0.00           H  
HETATM   37  H8  UNL     1      -6.673  -0.716  -0.723  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.890   0.380  -1.529  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.752   2.362  -0.841  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.663   1.407  -1.858  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.458   2.371  -0.015  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.560   1.694   1.199  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.481   0.541   1.079  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.777  -0.603   0.689  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.282  -0.093  -1.816  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.083  -0.997  -0.939  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.145   0.702  -2.405  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.294   1.923  -1.823  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.891   2.222   0.276  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.043   2.464  -1.276  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.443   1.470   0.192  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.026   0.326  -1.169  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.342  -1.040   0.272  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.212   0.105   1.667  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.181  -1.728   2.130  1.00  0.00           H  
HETATM   56  H27 UNL     1       1.058  -0.193   1.973  1.00  0.00           H  
HETATM   57  H28 UNL     1       2.228  -2.289   1.139  1.00  0.00           H  
HETATM   58  H29 UNL     1       1.021  -2.534  -0.121  1.00  0.00           H  
HETATM   59  H30 UNL     1       3.116  -1.644  -0.922  1.00  0.00           H  
HETATM   60  H31 UNL     1       1.862  -0.439  -1.286  1.00  0.00           H  
HETATM   61  H32 UNL     1       3.839  -0.491   1.005  1.00  0.00           H  
HETATM   62  H33 UNL     1       2.537   0.704   0.993  1.00  0.00           H  
HETATM   63  H34 UNL     1       3.480   1.595  -1.223  1.00  0.00           H  
HETATM   64  H35 UNL     1       4.597   1.678   0.150  1.00  0.00           H  
HETATM   65  H36 UNL     1       6.189  -1.818  -2.712  1.00  0.00           H  
HETATM   66  H37 UNL     1       6.132  -2.994  -1.340  1.00  0.00           H  
HETATM   67  H38 UNL     1       7.566  -0.979   0.790  1.00  0.00           H  
HETATM   68  H39 UNL     1       7.543   0.461  -0.291  1.00  0.00           H  
HETATM   69  H40 UNL     1      11.697   0.848   0.517  1.00  0.00           H  
HETATM   70  H41 UNL     1       9.062   2.803   0.615  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   65   66
CONECT   22   23   23   24
CONECT   24   25   67   68
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   69
CONECT   29   70
END

HMDB0011133
     RDKit          3D
DHAP(18:0)
 70 69  0  0  0  0  0  0  0  0999 V2000
   -8.2288   -2.0862    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8797   -0.7440    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042    0.3985    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1309    0.2908   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656    1.4050   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    1.5095    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.2940    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    0.0067   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.0816   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    1.6384   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    0.8127   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -0.2879    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -0.9865    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -1.6791    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -0.8966   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    0.1206    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.9598   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    0.1646   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736    0.6954   -2.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144   -1.1576   -0.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938   -1.9043   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -1.4620   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -1.9191   -1.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -0.5287   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581   -0.3379   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6052    0.7567    1.2373 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.2684    0.0592    2.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    1.2671    1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5603    2.0781    1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329   -2.4474   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9523   -2.8325    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3290   -2.1319    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6160   -0.6906   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4324   -0.6203    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1866    0.3347    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5037    1.3402    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6732   -0.7162   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8898    0.3802   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7524    2.3622   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6631    1.4074   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    2.3708   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    1.6936    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806    0.5414    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -0.6025    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823   -0.0931   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -0.9967   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.7018   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    1.9233   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    2.2216    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    2.4644   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.4695    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    0.3264   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -1.0405    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    0.1054    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -1.7275    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -0.1925    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -2.2893    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.5338   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -1.6442   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -0.4393   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -0.4908    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    0.7043    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    1.5950   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968    1.6777    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894   -1.8183   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321   -2.9935   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5655   -0.9793    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    0.4610   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6974    0.8480    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0624    2.8027    0.6152 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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 21 65  1  0
 21 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  0
 29 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Octadecanoyl dhap	HMDB
1-Octadecanoyl dihydroxyacetone phosphate	HMDB
1-Octadecanoyl-glycerone-3-phosphate	HMDB
1-Stearoylglycerone 3-phosphate	HMDB
Stearoylglycerone phosphate	ChEBI
Stearoylglycerone phosphoric acid	Generator

Chemical Formula

C₂₁H₄₁O₇P

Average Molecular Weight

436.5198

Monoisotopic Molecular Weight

436.258990178

IUPAC Name

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

Traditional Name

stearoylglycerone phosphate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O

InChI Identifier

InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)

InChI Key

GTPATKZCXDKGQS-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

Health effect

Diabetic heart disease (PMID: 17487985)
Aging (PMID: 1629722)
Non-alcoholic fatty liver disease (PMID: 17900521)
Barth syndrome (PMID: 17082194)
Tangier disease (PMID: 11111099)

Disposition

Biological location

Cellular substructure

Organelle

Mitochondria

Inner mitochondrial membrane (PMID: 31315173)

Inner mitochondrial membrane (PMID: 31315173)

Process

Naturally occurring process

Biological process

Biochemical process

Proton trap for oxidative phosphorylation (PMID: 12297275)

Cellular process

Apoptosis (PMID: 19368971)

Biochemical pathway

Signaling pathway

Apoptosis (PMID: 19368971)

Role

Biological role

Transporter

Cholesterol translocation (PMID: 11111099)

Stabilizing agent

Stabilizing cytochrome oxidase (PMID: 10413476)
Proton trap for oxidative phosphorylation (PMID: 12297275)
Stabilizing mitochondrial structure (PMID: 10413476;)

Molecular messenger

Apoptosis (PMID: 19368971)

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	0.00085 g/L	ALOGPS
logP	5.37	ALOGPS
logP	6.16	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	113.27 m³·mol⁻¹	ChemAxon
Polarizability	50.42 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]+	210.278	31661259
DarkChem	[M-H]-	206.79	31661259
DeepCCS	[M+H]+	199.895	30932474
DeepCCS	[M-H]-	197.059	30932474
DeepCCS	[M-2H]-	231.014	30932474
DeepCCS	[M+Na]+	207.642	30932474
AllCCS	[M+H]+	213.3	32859911
AllCCS	[M+H-H2O]+	211.4	32859911
AllCCS	[M+NH4]+	215.1	32859911
AllCCS	[M+Na]+	215.6	32859911
AllCCS	[M-H]-	206.4	32859911
AllCCS	[M+Na-2H]-	208.4	32859911
AllCCS	[M+HCOO]-	210.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DHAP(18:0)	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O	3556.8	Standard polar	33892256
DHAP(18:0)	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O	2866.7	Standard non polar	33892256
DHAP(18:0)	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O	3271.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DHAP(18:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C	3212.0	Semi standard non polar	33892256
DHAP(18:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C	3044.0	Standard non polar	33892256
DHAP(18:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C	4138.1	Standard polar	33892256
DHAP(18:0),1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C	3233.1	Semi standard non polar	33892256
DHAP(18:0),1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C	3019.6	Standard non polar	33892256
DHAP(18:0),1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C	4562.0	Standard polar	33892256
DHAP(18:0),1TMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C	3303.6	Semi standard non polar	33892256
DHAP(18:0),1TMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C	3023.7	Standard non polar	33892256
DHAP(18:0),1TMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C	4716.9	Standard polar	33892256
DHAP(18:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3218.6	Semi standard non polar	33892256
DHAP(18:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3095.2	Standard non polar	33892256
DHAP(18:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3573.1	Standard polar	33892256
DHAP(18:0),2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3309.5	Semi standard non polar	33892256
DHAP(18:0),2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3040.0	Standard non polar	33892256
DHAP(18:0),2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3912.9	Standard polar	33892256
DHAP(18:0),2TMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3314.5	Semi standard non polar	33892256
DHAP(18:0),2TMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3057.9	Standard non polar	33892256
DHAP(18:0),2TMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3966.7	Standard polar	33892256
DHAP(18:0),3TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3323.6	Semi standard non polar	33892256
DHAP(18:0),3TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3042.5	Standard non polar	33892256
DHAP(18:0),3TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3401.7	Standard polar	33892256
DHAP(18:0),3TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3337.4	Semi standard non polar	33892256
DHAP(18:0),3TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3067.6	Standard non polar	33892256
DHAP(18:0),3TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3451.9	Standard polar	33892256
DHAP(18:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3477.3	Semi standard non polar	33892256
DHAP(18:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3213.6	Standard non polar	33892256
DHAP(18:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4197.5	Standard polar	33892256
DHAP(18:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3509.2	Semi standard non polar	33892256
DHAP(18:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3148.5	Standard non polar	33892256
DHAP(18:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4525.9	Standard polar	33892256
DHAP(18:0),1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3556.0	Semi standard non polar	33892256
DHAP(18:0),1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3154.7	Standard non polar	33892256
DHAP(18:0),1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4655.4	Standard polar	33892256
DHAP(18:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3759.1	Semi standard non polar	33892256
DHAP(18:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3355.1	Standard non polar	33892256
DHAP(18:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3706.9	Standard polar	33892256
DHAP(18:0),2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3768.1	Semi standard non polar	33892256
DHAP(18:0),2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3290.2	Standard non polar	33892256
DHAP(18:0),2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3992.8	Standard polar	33892256
DHAP(18:0),2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3798.1	Semi standard non polar	33892256
DHAP(18:0),2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3318.5	Standard non polar	33892256
DHAP(18:0),2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCC(=O)OC=C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4006.3	Standard polar	33892256
DHAP(18:0),3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=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	3972.6	Semi standard non polar	33892256
DHAP(18:0),3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=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	3398.4	Standard non polar	33892256
DHAP(18:0),3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=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	3617.6	Standard polar	33892256
DHAP(18:0),3TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=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	4021.1	Semi standard non polar	33892256
DHAP(18:0),3TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=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	3428.9	Standard non polar	33892256
DHAP(18:0),3TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=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	3636.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - DHAP(18:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-4940000000-80a1bdc493c6960db777	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DHAP(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(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(18:0) 10V, Positive-QTOF	splash10-00ks-7675900000-676315db38479a1f63ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(18:0) 20V, Positive-QTOF	splash10-0gc9-3962200000-9883bfcb711115c19963	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(18:0) 40V, Positive-QTOF	splash10-05tb-9361000000-986bb0d9b34e80238360	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(18:0) 10V, Negative-QTOF	splash10-00nr-4190400000-3a38a8b555ccf3f080be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(18:0) 20V, Negative-QTOF	splash10-004i-9050000000-f0b48935f26d1c1c1c22	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(18:0) 40V, Negative-QTOF	splash10-004i-9000000000-6c9559d558f5504fffa3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(18:0) 10V, Negative-QTOF	splash10-000i-1000900000-07d76159781dbd3ab519	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(18:0) 20V, Negative-QTOF	splash10-003r-6190000000-ea20c91d06ab5293e53b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(18:0) 40V, Negative-QTOF	splash10-00si-7490000000-02f0b228c932f2c02dae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(18:0) 10V, Positive-QTOF	splash10-00kr-0015900000-5fb40fae3c12e8ece799	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(18:0) 20V, Positive-QTOF	splash10-014r-0295000000-59cfdee546b25ce5989f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHAP(18:0) 40V, Positive-QTOF	splash10-052e-9100000000-3f375f3a3380138127d9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB027912

KNApSAcK ID

Not Available

Chemspider ID

389126

KEGG Compound ID

C03805

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440127

PDB ID

Not Available

ChEBI ID

36476

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(18:0) (HMDB0011133)

MOL for HMDB0011133 (DHAP(18:0))

3D MOL for HMDB0011133 (DHAP(18:0))

3D SDF for HMDB0011133 (DHAP(18:0))

3D-SDF for HMDB0011133 (DHAP(18:0))

PDB for HMDB0011133 (DHAP(18:0))

3D PDB for HMDB0011133 (DHAP(18:0))

SMILES for HMDB0011133 (DHAP(18:0))

INCHI for HMDB0011133 (DHAP(18:0))

Structure for HMDB0011133 (DHAP(18:0))

3D Structure for HMDB0011133 (DHAP(18:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes