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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

Detected but not Quantified

Creation Date

2021-09-11 17:32:17 UTC

Update Date

2021-10-01 23:01:54 UTC

HMDB ID

HMDB0256911

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)

Description

{[4-({[2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety. Based on a literature review very few articles have been published on {[4-({[2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1d-myo-inositol-4-phosphate) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112119322D          

 59 59  0  0  0  0            999 V2000
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    5.7750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2591    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6091    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2743    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4493    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 29 40  1  0  0  0  0
 28 41  1  0  0  0  0
 20 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

HMDB0256911
     RDKit          3D
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)
139139  0  0  0  0  0  0  0  0999 V2000
   -0.0567   -6.2431    3.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -7.0798    2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -6.3551    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -5.6367    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585   -4.5592    2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -3.9692    2.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -2.8891    3.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.7285    3.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.9466    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.2000    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    1.0943    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    2.1999    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    1.6971    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    1.0113   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    0.4523   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    1.3960   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    2.6004   -1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    0.8886   -1.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543    1.4733   -1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6265    1.8229   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    0.5721    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008   -0.4948   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874   -1.9550    0.5279 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.4024   -2.3210    0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1605   -1.6143    1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899   -3.1260   -0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -4.0257    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -3.6934    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992   -4.1766    0.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -4.2537   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -4.1868   -1.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -5.6510   -1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1823   -6.6101   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -7.5344   -2.0413 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0084   -7.6189   -3.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   -6.7746   -2.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -9.0837   -1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -5.7627   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -7.0550   -1.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -5.4641   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -6.3709    0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854    2.8363    0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    3.8720    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9978    3.7729    0.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    4.9910    1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    5.4414    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    4.5074    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    5.1502    1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968    5.6553    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    6.2950    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033    6.8035   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    7.4845   -1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    6.6088   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196    5.4221   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    4.6026   -1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    3.3910   -2.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    2.6294   -2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743    3.4274   -2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0236    2.4906   -1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -5.1759    3.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -6.5549    3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -6.4282    4.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -7.5858    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -7.9085    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -7.1367    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -5.6866    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -6.3775    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -5.1490    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -3.7303    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -4.9345    3.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033   -3.6028    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -4.7751    2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -2.5021    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -3.3085    4.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -0.9962    3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -1.9981    3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -0.5248    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -1.5314    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    0.8192    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -0.1731    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    1.5465    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    0.5444   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    2.9298   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    2.7964    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    2.5425    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    0.9919    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.6702   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.1371   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.0604   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -0.2993   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290    2.3922   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    0.8399   -2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6868    2.0569   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1200    0.8562    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686    0.4824    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4116   -2.2407    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -3.9184    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -2.5962    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -3.4594    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936   -3.6031   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2800    7.1599    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8979    7.9049   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    7.1822   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    6.2094    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242    4.8105   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    5.7487   -2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2583    4.2819   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9079    4.2728   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8462    3.1056   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3628    1.8659   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END


  Mrv1652309112119322D          

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   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0052    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1486    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256911

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)

> <INCHI_KEY>
UJVUMTUBMCYKBK-UHFFFAOYSA-N

> <FORMULA>
C41H80O16P2

> <MOLECULAR_WEIGHT>
891.023

> <EXACT_MASS>
890.492160492

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
100.61458008741683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4-({[2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
8.870489858666666

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.917221813808414

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0783589890224494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6678968961142964

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
221.44070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5,6-tetrahydroxycyclohexyl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256911
     RDKit          3D
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)
139139  0  0  0  0  0  0  0  0999 V2000
   -0.0567   -6.2431    3.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -7.0798    2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -6.3551    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -5.6367    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585   -4.5592    2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -3.9692    2.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -2.8891    3.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.7285    3.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.9466    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.2000    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    1.0943    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    2.1999    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    1.6971    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    1.0113   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    0.4523   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    1.3960   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    2.6004   -1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    0.8886   -1.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6265    1.8229   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      14.670  14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340  14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007  14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675  14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342  14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676  15.400   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      34.676  16.940   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      36.009  14.630   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      37.343  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.677  14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.677  13.090   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.010  12.320   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      40.010  10.780   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      41.550  10.780   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      38.470  10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      40.010   9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      38.677   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.009   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.343   9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      37.343  10.780   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      34.676   9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      34.676   6.160   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      33.342   6.930   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      34.112   8.264   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      32.572   5.596   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      32.008   7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      37.343   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      40.010   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      40.010  15.400   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      41.344  14.630   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      41.344  13.090   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      42.678  15.400   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      44.011  14.630   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.345  15.400   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.679  14.630   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      48.012  15.400   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      49.346  14.630   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      50.680  15.400   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      52.013  14.630   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      53.347  15.400   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      54.681  14.630   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      56.015  15.400   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      57.348  14.630   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      58.682  15.400   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      60.016  14.630   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      61.349  15.400   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   29                                                            
CONECT   41   28                                                            
CONECT   42   20   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

COMPND    HMDB0256911
HETATM    1  C1  UNL     1      -0.057  -6.243   3.282  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.382  -7.080   2.125  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.016  -6.355   1.001  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.288  -5.637   1.270  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.258  -4.559   2.300  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.693  -3.969   2.361  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.744  -2.889   3.401  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.853  -1.729   3.154  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.183  -0.947   1.893  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.182   0.200   1.783  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.450   1.094   0.608  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.442   2.200   0.556  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.039   1.697   0.316  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.058   1.011  -1.019  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.378   0.452  -1.361  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.517   1.396  -1.393  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.468   2.600  -1.077  1.00  0.00           O  
HETATM   18  O2  UNL     1      -3.718   0.889  -1.801  1.00  0.00           O  
HETATM   19  C17 UNL     1      -4.954   1.473  -1.899  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.627   1.823  -0.624  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.513   0.572   0.317  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.101  -0.495  -0.316  1.00  0.00           O  
HETATM   23  P1  UNL     1      -5.987  -1.955   0.528  1.00  0.00           P  
HETATM   24  O4  UNL     1      -7.402  -2.321   0.955  1.00  0.00           O  
HETATM   25  O5  UNL     1      -5.160  -1.614   1.974  1.00  0.00           O  
HETATM   26  O6  UNL     1      -5.190  -3.126  -0.273  1.00  0.00           O  
HETATM   27  C20 UNL     1      -4.389  -4.026   0.341  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.954  -3.693   0.010  1.00  0.00           C  
HETATM   29  O7  UNL     1      -2.099  -4.177   0.999  1.00  0.00           O  
HETATM   30  C22 UNL     1      -2.498  -4.254  -1.299  1.00  0.00           C  
HETATM   31  O8  UNL     1      -1.102  -4.187  -1.424  1.00  0.00           O  
HETATM   32  C23 UNL     1      -2.907  -5.651  -1.604  1.00  0.00           C  
HETATM   33  O9  UNL     1      -2.182  -6.610  -0.931  1.00  0.00           O  
HETATM   34  P2  UNL     1      -1.264  -7.534  -2.041  1.00  0.00           P  
HETATM   35  O10 UNL     1      -2.008  -7.619  -3.373  1.00  0.00           O  
HETATM   36  O11 UNL     1       0.217  -6.775  -2.357  1.00  0.00           O  
HETATM   37  O12 UNL     1      -1.049  -9.084  -1.459  1.00  0.00           O  
HETATM   38  C24 UNL     1      -4.396  -5.763  -1.453  1.00  0.00           C  
HETATM   39  O13 UNL     1      -4.796  -7.055  -1.738  1.00  0.00           O  
HETATM   40  C25 UNL     1      -4.720  -5.464  -0.003  1.00  0.00           C  
HETATM   41  O14 UNL     1      -3.988  -6.371   0.759  1.00  0.00           O  
HETATM   42  O15 UNL     1      -4.985   2.836   0.114  1.00  0.00           O  
HETATM   43  C26 UNL     1      -5.738   3.872   0.663  1.00  0.00           C  
HETATM   44  O16 UNL     1      -6.998   3.773   0.417  1.00  0.00           O  
HETATM   45  C27 UNL     1      -5.290   4.991   1.442  1.00  0.00           C  
HETATM   46  C28 UNL     1      -3.895   5.441   1.437  1.00  0.00           C  
HETATM   47  C29 UNL     1      -2.838   4.507   1.904  1.00  0.00           C  
HETATM   48  C30 UNL     1      -1.463   5.150   1.868  1.00  0.00           C  
HETATM   49  C31 UNL     1      -1.097   5.655   0.511  1.00  0.00           C  
HETATM   50  C32 UNL     1       0.290   6.295   0.505  1.00  0.00           C  
HETATM   51  C33 UNL     1       0.503   6.804  -0.894  1.00  0.00           C  
HETATM   52  C34 UNL     1       1.809   7.484  -1.105  1.00  0.00           C  
HETATM   53  C35 UNL     1       3.015   6.609  -0.875  1.00  0.00           C  
HETATM   54  C36 UNL     1       3.020   5.422  -1.824  1.00  0.00           C  
HETATM   55  C37 UNL     1       4.251   4.603  -1.528  1.00  0.00           C  
HETATM   56  C38 UNL     1       4.354   3.391  -2.404  1.00  0.00           C  
HETATM   57  C39 UNL     1       5.604   2.629  -2.057  1.00  0.00           C  
HETATM   58  C40 UNL     1       6.874   3.427  -2.258  1.00  0.00           C  
HETATM   59  C41 UNL     1       8.024   2.491  -1.870  1.00  0.00           C  
HETATM   60  H1  UNL     1      -0.169  -5.176   3.067  1.00  0.00           H  
HETATM   61  H2  UNL     1      -1.109  -6.555   3.621  1.00  0.00           H  
HETATM   62  H3  UNL     1       0.573  -6.428   4.179  1.00  0.00           H  
HETATM   63  H4  UNL     1      -0.543  -7.586   1.718  1.00  0.00           H  
HETATM   64  H5  UNL     1       1.051  -7.908   2.467  1.00  0.00           H  
HETATM   65  H6  UNL     1       1.257  -7.137   0.209  1.00  0.00           H  
HETATM   66  H7  UNL     1       0.268  -5.687   0.495  1.00  0.00           H  
HETATM   67  H8  UNL     1       3.088  -6.378   1.537  1.00  0.00           H  
HETATM   68  H9  UNL     1       2.604  -5.149   0.302  1.00  0.00           H  
HETATM   69  H10 UNL     1       1.588  -3.730   2.040  1.00  0.00           H  
HETATM   70  H11 UNL     1       2.119  -4.934   3.345  1.00  0.00           H  
HETATM   71  H12 UNL     1       4.003  -3.603   1.376  1.00  0.00           H  
HETATM   72  H13 UNL     1       4.385  -4.775   2.663  1.00  0.00           H  
HETATM   73  H14 UNL     1       4.803  -2.502   3.388  1.00  0.00           H  
HETATM   74  H15 UNL     1       3.485  -3.308   4.395  1.00  0.00           H  
HETATM   75  H16 UNL     1       3.008  -0.996   3.992  1.00  0.00           H  
HETATM   76  H17 UNL     1       1.780  -1.998   3.192  1.00  0.00           H  
HETATM   77  H18 UNL     1       4.197  -0.525   1.995  1.00  0.00           H  
HETATM   78  H19 UNL     1       3.114  -1.531   0.975  1.00  0.00           H  
HETATM   79  H20 UNL     1       2.361   0.819   2.702  1.00  0.00           H  
HETATM   80  H21 UNL     1       1.164  -0.173   1.858  1.00  0.00           H  
HETATM   81  H22 UNL     1       3.464   1.547   0.746  1.00  0.00           H  
HETATM   82  H23 UNL     1       2.527   0.544  -0.358  1.00  0.00           H  
HETATM   83  H24 UNL     1       1.665   2.930  -0.251  1.00  0.00           H  
HETATM   84  H25 UNL     1       1.465   2.796   1.496  1.00  0.00           H  
HETATM   85  H26 UNL     1      -0.696   2.542   0.393  1.00  0.00           H  
HETATM   86  H27 UNL     1      -0.224   0.992   1.119  1.00  0.00           H  
HETATM   87  H28 UNL     1       0.358   1.670  -1.829  1.00  0.00           H  
HETATM   88  H29 UNL     1       0.656   0.137  -0.967  1.00  0.00           H  
HETATM   89  H30 UNL     1      -1.390  -0.060  -2.362  1.00  0.00           H  
HETATM   90  H31 UNL     1      -1.641  -0.299  -0.563  1.00  0.00           H  
HETATM   91  H32 UNL     1      -4.829   2.392  -2.568  1.00  0.00           H  
HETATM   92  H33 UNL     1      -5.654   0.840  -2.535  1.00  0.00           H  
HETATM   93  H34 UNL     1      -6.687   2.057  -0.735  1.00  0.00           H  
HETATM   94  H35 UNL     1      -6.120   0.856   1.195  1.00  0.00           H  
HETATM   95  H36 UNL     1      -4.469   0.482   0.579  1.00  0.00           H  
HETATM   96  H37 UNL     1      -5.412  -2.241   2.698  1.00  0.00           H  
HETATM   97  H38 UNL     1      -4.498  -3.918   1.422  1.00  0.00           H  
HETATM   98  H39 UNL     1      -2.843  -2.596   0.024  1.00  0.00           H  
HETATM   99  H40 UNL     1      -1.631  -3.459   1.496  1.00  0.00           H  
HETATM  100  H41 UNL     1      -2.894  -3.603  -2.122  1.00  0.00           H  
HETATM  101  H42 UNL     1      -0.805  -3.709  -2.228  1.00  0.00           H  
HETATM  102  H43 UNL     1      -2.691  -5.801  -2.709  1.00  0.00           H  
HETATM  103  H44 UNL     1       0.930  -7.420  -2.141  1.00  0.00           H  
HETATM  104  H45 UNL     1      -1.907  -9.576  -1.494  1.00  0.00           H  
HETATM  105  H46 UNL     1      -4.862  -5.004  -2.116  1.00  0.00           H  
HETATM  106  H47 UNL     1      -5.771  -7.059  -1.901  1.00  0.00           H  
HETATM  107  H48 UNL     1      -5.783  -5.720   0.145  1.00  0.00           H  
HETATM  108  H49 UNL     1      -4.103  -6.237   1.721  1.00  0.00           H  
HETATM  109  H50 UNL     1      -5.639   4.853   2.534  1.00  0.00           H  
HETATM  110  H51 UNL     1      -5.914   5.923   1.171  1.00  0.00           H  
HETATM  111  H52 UNL     1      -3.840   6.394   2.029  1.00  0.00           H  
HETATM  112  H53 UNL     1      -3.670   5.798   0.379  1.00  0.00           H  
HETATM  113  H54 UNL     1      -2.829   3.604   1.284  1.00  0.00           H  
HETATM  114  H55 UNL     1      -2.984   4.230   2.998  1.00  0.00           H  
HETATM  115  H56 UNL     1      -1.491   6.021   2.564  1.00  0.00           H  
HETATM  116  H57 UNL     1      -0.703   4.389   2.218  1.00  0.00           H  
HETATM  117  H58 UNL     1      -1.837   6.434   0.199  1.00  0.00           H  
HETATM  118  H59 UNL     1      -1.163   4.831  -0.217  1.00  0.00           H  
HETATM  119  H60 UNL     1       0.280   7.160   1.182  1.00  0.00           H  
HETATM  120  H61 UNL     1       1.034   5.567   0.837  1.00  0.00           H  
HETATM  121  H62 UNL     1      -0.298   7.552  -1.098  1.00  0.00           H  
HETATM  122  H63 UNL     1       0.322   5.980  -1.616  1.00  0.00           H  
HETATM  123  H64 UNL     1       1.928   8.359  -0.403  1.00  0.00           H  
HETATM  124  H65 UNL     1       1.898   7.905  -2.117  1.00  0.00           H  
HETATM  125  H66 UNL     1       3.934   7.182  -1.055  1.00  0.00           H  
HETATM  126  H67 UNL     1       3.064   6.209   0.153  1.00  0.00           H  
HETATM  127  H68 UNL     1       2.124   4.810  -1.611  1.00  0.00           H  
HETATM  128  H69 UNL     1       2.992   5.749  -2.888  1.00  0.00           H  
HETATM  129  H70 UNL     1       5.151   5.229  -1.674  1.00  0.00           H  
HETATM  130  H71 UNL     1       4.258   4.282  -0.475  1.00  0.00           H  
HETATM  131  H72 UNL     1       4.475   3.763  -3.458  1.00  0.00           H  
HETATM  132  H73 UNL     1       3.477   2.728  -2.337  1.00  0.00           H  
HETATM  133  H74 UNL     1       5.670   1.665  -2.606  1.00  0.00           H  
HETATM  134  H75 UNL     1       5.597   2.366  -0.962  1.00  0.00           H  
HETATM  135  H76 UNL     1       7.012   3.784  -3.282  1.00  0.00           H  
HETATM  136  H77 UNL     1       6.908   4.273  -1.522  1.00  0.00           H  
HETATM  137  H78 UNL     1       7.689   1.805  -1.047  1.00  0.00           H  
HETATM  138  H79 UNL     1       8.846   3.106  -1.479  1.00  0.00           H  
HETATM  139  H80 UNL     1       8.363   1.866  -2.705  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9   75   76
CONECT    9   10   77   78
CONECT   10   11   79   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   89   90
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   91   92
CONECT   20   21   42   93
CONECT   21   22   94   95
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   96
CONECT   26   27
CONECT   27   28   40   97
CONECT   28   29   30   98
CONECT   29   99
CONECT   30   31   32  100
CONECT   31  101
CONECT   32   33   38  102
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  103
CONECT   37  104
CONECT   38   39   40  105
CONECT   39  106
CONECT   40   41  107
CONECT   41  108
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46  109  110
CONECT   46   47  111  112
CONECT   47   48  113  114
CONECT   48   49  115  116
CONECT   49   50  117  118
CONECT   50   51  119  120
CONECT   51   52  121  122
CONECT   52   53  123  124
CONECT   53   54  125  126
CONECT   54   55  127  128
CONECT   55   56  129  130
CONECT   56   57  131  132
CONECT   57   58  133  134
CONECT   58   59  135  136
CONECT   59  137  138  139
END

HMDB0256911
     RDKit          3D
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)
139139  0  0  0  0  0  0  0  0999 V2000
   -0.0567   -6.2431    3.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -7.0798    2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -6.3551    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -5.6367    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585   -4.5592    2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6927   -3.9692    2.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -2.8891    3.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.7285    3.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.9466    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.2000    1.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    1.0943    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    2.1999    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{[4-({[2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5,6-tetrahydroxycyclohexyl]oxy}phosphonate	Generator
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphoric acid)	Generator

Chemical Formula

C₄₁H₈₀O₁₆P₂

Average Molecular Weight

891.023

Monoisotopic Molecular Weight

890.492160492

IUPAC Name

{[4-({[2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

Traditional Name

(4-{[2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5,6-tetrahydroxycyclohexyl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)

InChI Key

UJVUMTUBMCYKBK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositol phosphates

Direct Parent

Glycerophosphoinositol phosphates

Alternative Parents

Substituents

Glycerophosphoinositol phosphate
Diacylglycerophosphoinositol
Glycerophosphoinositol
Inositol phosphate
Cyclohexanol
Fatty acid ester
Dialkyl phosphate
Monoalkyl phosphate
Cyclitol or derivatives
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.58	ALOGPS
logP	8.87	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	1.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	256.04 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	221.44 m³·mol⁻¹	ChemAxon
Polarizability	100.61 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	286.732	30932474
DeepCCS	[M-H]-	284.907	30932474
DeepCCS	[M-2H]-	318.15	30932474
DeepCCS	[M+Na]+	292.338	30932474
AllCCS	[M+H]+	299.6	32859911
AllCCS	[M+H-H2O]+	300.0	32859911
AllCCS	[M+NH4]+	299.3	32859911
AllCCS	[M+Na]+	299.2	32859911
AllCCS	[M-H]-	296.9	32859911
AllCCS	[M+Na-2H]-	302.0	32859911
AllCCS	[M+HCOO]-	307.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC	5033.6	Standard polar	33892256
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC	4866.2	Standard non polar	33892256
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC	6013.9	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11184540

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14502925

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha

General function:: Not Available
Specific function:: Catalyzes the phosphorylation of phosphatidylinositol 4-phosphate (PtdIns(4)P/PI4P) to form phosphatidylinositol 4,5-bisphosphate (PtdIns(4,5)P2/PIP2), a lipid second messenger that regulates several cellular processes such as signal transduction, vesicle trafficking, actin cytoskeleton dynamics, cell adhesion, and cell motility (PubMed:8955136, PubMed:21477596, PubMed:22942276). PtdIns(4,5)P2 can directly act as a second messenger or can be utilized as a precursor to generate other second messengers: inositol 1,4,5-trisphosphate (IP3), diacylglycerol (DAG) or phosphatidylinositol-3,4,5-trisphosphate (PtdIns(3,4,5)P3/PIP3) (PubMed:19158393, PubMed:20660631). PIP5K1A-mediated phosphorylation of PtdIns(4)P is the predominant pathway for PtdIns(4,5)P2 synthesis (By similarity). Can also use phosphatidylinositol (PtdIns) as substrate in vitro (PubMed:22942276). Together with PIP5K1C, is required for phagocytosis, both enzymes regulating different types of actin remodeling at sequential steps (By similarity). Promotes particle ingestion by activating the WAS GTPase-binding protein that induces Arp2/3 dependent actin polymerization at the nascent phagocytic cup (By similarity). Together with PIP5K1B, is required, after stimulation by G-protein coupled receptors, for the synthesis of IP3 that will induce stable platelet adhesion (By similarity). Recruited to the plasma membrane by the E-cadherin/beta-catenin complex where it provides the substrate PtdIns(4,5)P2 for the production of PtdIns(3,4,5)P3, IP3 and DAG, that will mobilize internal calcium and drive keratinocyte differentiation (PubMed:19158393). Positively regulates insulin-induced translocation of SLC2A4 to the cell membrane in adipocytes (By similarity). Together with PIP5K1C has a role during embryogenesis (By similarity). Independently of its catalytic activity, is required for membrane ruffling formation, actin organization and focal adhesion formation during directional cell migration by controlling integrin-induced translocation of the small GTPase RAC1 to the plasma membrane (PubMed:20660631). Also functions in the nucleus where it acts as an activator of TUT1 adenylyltransferase activity in nuclear speckles, thereby regulating mRNA polyadenylation of a select set of mRNAs (PubMed:18288197).
Gene Name:: PIP5K1A
Uniprot ID:: Q99755
Molecular weight:: 62632.705

Showing metabocard for 1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate) (HMDB0256911)

MOL for HMDB0256911 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate))

3D MOL for HMDB0256911 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate))

3D SDF for HMDB0256911 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate))

3D-SDF for HMDB0256911 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate))

PDB for HMDB0256911 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate))

3D PDB for HMDB0256911 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate))

SMILES for HMDB0256911 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate))

INCHI for HMDB0256911 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate))

Structure for HMDB0256911 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate))

3D Structure for HMDB0256911 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Enzymes