Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:02:06 UTC

Update Date

2021-09-26 23:15:24 UTC

HMDB ID

HMDB0258465

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate

Description

2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate belongs to the class of organic compounds known as glycerophospholipids. These are derivatives of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(1-alkenyl) group attached to the glycerol residue. Based on a literature review very few articles have been published on 2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 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

  Mrv1652309112122022D          

 42 43  0  0  0  0            999 V2000
   17.3980   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1124   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8269   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2558   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9703   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6848   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3993   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1137   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8282   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5427   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2571   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9716   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6861   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4006   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1150   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8295   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5440   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2584   -8.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9729   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9729   -9.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6874   -8.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4019   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4019   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5734  -10.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8589  -10.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2458   -9.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5814   -9.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2223   -9.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7073   -9.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5277   -9.8152    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.6140  -10.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4415   -8.9947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   35.3482   -9.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8331  -10.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6536  -10.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1385  -10.9776    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   37.9635  -10.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2185  -11.7622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.5510  -12.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8836  -11.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0990  -12.0171    0.0000 O   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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  CHG  2  33  -1  37   1
M  END

HMDB0258465
     RDKit          3D
2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxo...
 97 98  0  0  0  0  0  0  0  0999 V2000
   -7.1501   -3.6531   -2.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9471   -2.6586   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2563   -1.4117   -2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0451   -0.4146   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2939    0.0626   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1178    1.0437   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4918    1.6332    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0728    0.8358    2.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9874   -0.1707    2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943    0.4786    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -0.5066    1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    0.1023    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    1.1589    2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    1.8239    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    2.4230    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    3.1982   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    4.4286    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    4.5631    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    3.9882    1.3363 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    2.6396    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    1.6925    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    2.3184    1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    1.0554    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    0.3834   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -0.9702   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -0.7938    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -2.1859    0.0110 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0602   -2.6872   -1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -3.3699    0.9712 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.5714   -1.9495    0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5159   -2.4473   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258   -2.2326    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -2.8021   -0.8436 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.2395   -2.0222   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2098   -3.0714   -2.7642 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0253   -4.4817   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2016   -4.0508   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8188   -4.9901    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    1.2014   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8340   -2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    0.3163   -1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    0.1583   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509   -3.8671   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843   -4.6251   -2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822   -3.2933   -3.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181   -2.4000   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8481   -3.1640   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8535   -1.7296   -3.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3132   -0.9661   -3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3145    0.4839   -2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9942   -0.8622   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3468    0.5032   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1921   -0.8576   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945    0.5333    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4354    1.8402   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2272    2.4485    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6352    2.3185    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306    1.5420    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9574    0.3290    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8086   -0.5027    3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1802   -1.1147    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878    0.9275    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    1.3132    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -1.3880    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -0.9505    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    0.5515    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -0.7012    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    0.7038    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    1.9613    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    2.4350    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    0.9057    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    1.5502   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    2.9863    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    3.5122   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    2.5509   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    4.8259   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    5.2879    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    4.2158    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    5.6833    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    4.7200    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219    1.0830    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    0.3657    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -1.6806    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -1.3533   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4396   -1.9906   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -3.5351   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1388   -1.1758    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0647   -2.7957    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008   -0.9483   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4479   -5.4967   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -4.8537    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705    0.9535   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    2.2899   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    1.7397   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    0.0291   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -0.7136   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    0.9065   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 24 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 24  1  0
 37 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 23 81  1  0
 23 82  1  0
 25 83  1  0
 25 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 34 89  1  0
 36 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
M  CHG  2  29  -1  33   1
M  END

  Mrv1652309112122022D          

 42 43  0  0  0  0            999 V2000
   17.3980   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1124   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8269   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2558   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9703   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6848   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3993   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1137   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8282   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5427   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2571   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9716   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6861   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4006   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1150   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8295   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5440   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2584   -8.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9729   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9729   -9.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6874   -8.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4019   -8.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4019   -9.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5734  -10.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8589  -10.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2458   -9.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5814   -9.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2223   -9.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7073   -9.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5277   -9.8152    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.6140  -10.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4415   -8.9947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   35.3482   -9.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8331  -10.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6536  -10.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1385  -10.9776    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   37.9635  -10.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2185  -11.7622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.5510  -12.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8836  -11.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0990  -12.0171    0.0000 O   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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  CHG  2  33  -1  37   1
M  END
> <DATABASE_ID>
HMDB0258465

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP([O-])(=O)OCC[N+]2=CSC=C2O)CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C30H55N2O8PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-29(34)37-25-30(19-18-22-38-30)26-40-41(35,36)39-23-21-32-27-42-24-28(32)33/h24,27H,2-23,25-26H2,1H3,(H2-,31,33,34,35,36)

> <INCHI_KEY>
JSOBEEYBBJHECE-UHFFFAOYSA-N

> <FORMULA>
C30H55N2O8PS

> <MOLECULAR_WEIGHT>
634.81

> <EXACT_MASS>
634.341674911

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.57517947758252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-(2-{[(2-{[(octadecylcarbamoyl)oxy]methyl}oxolan-2-yl)methyl phosphono]oxy}ethyl)-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.48268760386159

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.8705427781775574

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3116142859788362

> <JCHEM_PKA_STRONGEST_BASIC>
-4.199060901148351

> <JCHEM_POLAR_SURFACE_AREA>
130.26000000000002

> <JCHEM_REFRACTIVITY>
163.38719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-(2-{[(2-{[(octadecylcarbamoyl)oxy]methyl}oxolan-2-yl)methyl phosphono]oxy}ethyl)-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258465
     RDKit          3D
2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxo...
 97 98  0  0  0  0  0  0  0  0999 V2000
   -7.1501   -3.6531   -2.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9471   -2.6586   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2563   -1.4117   -2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0451   -0.4146   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2939    0.0626   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1178    1.0437   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4918    1.6332    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0728    0.8358    2.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9874   -0.1707    2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943    0.4786    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -0.5066    1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    0.1023    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    1.1589    2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    1.8239    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    2.4230    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    3.1982   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    4.4286    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    4.5631    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    3.9882    1.3363 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    2.6396    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    1.6925    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    2.3184    1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    1.0554    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    0.3834   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -0.9702   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -0.7938    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -2.1859    0.0110 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0602   -2.6872   -1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -3.3699    0.9712 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.5714   -1.9495    0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5159   -2.4473   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258   -2.2326    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -2.8021   -0.8436 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.2395   -2.0222   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2098   -3.0714   -2.7642 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0253   -4.4817   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2016   -4.0508   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8188   -4.9901    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    1.2014   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8340   -2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    0.3163   -1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    0.1583   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509   -3.8671   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843   -4.6251   -2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822   -3.2933   -3.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181   -2.4000   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8481   -3.1640   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8535   -1.7296   -3.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3132   -0.9661   -3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3145    0.4839   -2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9942   -0.8622   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3468    0.5032   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1921   -0.8576   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945    0.5333    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4354    1.8402   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2272    2.4485    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6352    2.3185    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306    1.5420    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9574    0.3290    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8086   -0.5027    3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1802   -1.1147    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878    0.9275    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    1.3132    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -1.3880    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -0.9505    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    0.5515    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -0.7012    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    0.7038    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    1.9613    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    2.4350    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    0.9057    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    1.5502   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    2.9863    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    3.5122   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    2.5509   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    4.8259   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    5.2879    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    4.2158    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    5.6833    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    4.7200    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219    1.0830    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    0.3657    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -1.6806    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -1.3533   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4396   -1.9906   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -3.5351   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1388   -1.1758    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0647   -2.7957    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008   -0.9483   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4479   -5.4967   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -4.8537    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705    0.9535   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    2.2899   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    1.7397   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    0.0291   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -0.7136   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    0.9065   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 24 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 24  1  0
 37 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 23 81  1  0
 23 82  1  0
 25 83  1  0
 25 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 34 89  1  0
 36 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
M  CHG  2  29  -1  33   1
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      32.476 -15.088   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.810 -15.858   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.144 -15.088   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.477 -15.858   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.811 -15.088   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.145 -15.858   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.478 -15.088   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.812 -15.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.146 -15.088   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.479 -15.858   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.813 -15.088   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.147 -15.858   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.480 -15.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.814 -15.858   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.148 -15.088   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      52.481 -15.858   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      53.815 -15.088   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      55.149 -15.858   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      56.482 -15.088   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      57.816 -15.858   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      57.816 -17.398   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      59.150 -15.088   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      60.483 -15.858   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      60.483 -17.398   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      60.804 -18.904   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      59.470 -19.674   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      58.326 -18.644   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      58.952 -17.237   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      62.015 -17.237   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      62.920 -18.483   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      64.452 -18.322   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0      64.613 -19.853   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      64.291 -16.790   0.000  0.00  0.00           O-1
HETATM   34  O   UNK     0      65.983 -18.161   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      66.889 -19.407   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      68.420 -19.246   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      69.325 -20.491   0.000  0.00  0.00           N+1
HETATM   38  C   UNK     0      70.865 -20.491   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0      71.341 -21.956   0.000  0.00  0.00           S+0
HETATM   40  C   UNK     0      70.095 -22.861   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      68.849 -21.956   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      67.385 -22.432   0.000  0.00  0.00           O+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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28   29                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   24   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0258465
HETATM    1  C1  UNL     1      -7.150  -3.653  -2.854  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.947  -2.659  -2.022  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.256  -1.412  -2.820  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.045  -0.415  -2.039  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.294   0.063  -0.777  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.118   1.044  -0.031  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.492   1.633   1.159  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.073   0.836   2.310  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.987  -0.171   2.194  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.694   0.479   1.721  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.582  -0.507   1.606  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.288   0.102   1.115  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.845   1.159   2.058  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.505   1.824   1.647  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.690   2.423   0.337  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.677   3.198  -0.377  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.111   4.429   0.141  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.728   4.563   1.333  1.00  0.00           C  
HETATM   19  N1  UNL     1       2.015   3.988   1.336  1.00  0.00           N  
HETATM   20  C19 UNL     1       2.449   2.640   1.249  1.00  0.00           C  
HETATM   21  O1  UNL     1       1.647   1.693   1.162  1.00  0.00           O  
HETATM   22  O2  UNL     1       3.789   2.318   1.256  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.313   1.055   1.168  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.018   0.383  -0.131  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.756  -0.970  -0.214  1.00  0.00           C  
HETATM   26  O3  UNL     1       6.089  -0.794   0.069  1.00  0.00           O  
HETATM   27  P1  UNL     1       7.005  -2.186   0.011  1.00  0.00           P  
HETATM   28  O4  UNL     1       7.060  -2.687  -1.413  1.00  0.00           O  
HETATM   29  O5  UNL     1       6.270  -3.370   0.971  1.00  0.00           O1-
HETATM   30  O6  UNL     1       8.571  -1.950   0.589  1.00  0.00           O  
HETATM   31  C23 UNL     1       9.516  -2.447  -0.308  1.00  0.00           C  
HETATM   32  C24 UNL     1      10.926  -2.233   0.201  1.00  0.00           C  
HETATM   33  N2  UNL     1      11.817  -2.802  -0.844  1.00  0.00           N1+
HETATM   34  C25 UNL     1      12.240  -2.022  -1.835  1.00  0.00           C  
HETATM   35  S1  UNL     1      13.210  -3.071  -2.764  1.00  0.00           S  
HETATM   36  C26 UNL     1      13.025  -4.482  -1.824  1.00  0.00           C  
HETATM   37  C27 UNL     1      12.202  -4.051  -0.817  1.00  0.00           C  
HETATM   38  O7  UNL     1      11.819  -4.990   0.191  1.00  0.00           O  
HETATM   39  C28 UNL     1       4.611   1.201  -1.267  1.00  0.00           C  
HETATM   40  C29 UNL     1       3.732   0.834  -2.415  1.00  0.00           C  
HETATM   41  C30 UNL     1       2.496   0.316  -1.760  1.00  0.00           C  
HETATM   42  O8  UNL     1       2.722   0.158  -0.422  1.00  0.00           O  
HETATM   43  H1  UNL     1      -6.151  -3.867  -2.415  1.00  0.00           H  
HETATM   44  H2  UNL     1      -7.684  -4.625  -2.911  1.00  0.00           H  
HETATM   45  H3  UNL     1      -6.982  -3.293  -3.896  1.00  0.00           H  
HETATM   46  H4  UNL     1      -7.318  -2.400  -1.156  1.00  0.00           H  
HETATM   47  H5  UNL     1      -8.848  -3.164  -1.659  1.00  0.00           H  
HETATM   48  H6  UNL     1      -8.853  -1.730  -3.687  1.00  0.00           H  
HETATM   49  H7  UNL     1      -7.313  -0.966  -3.195  1.00  0.00           H  
HETATM   50  H8  UNL     1      -9.314   0.484  -2.621  1.00  0.00           H  
HETATM   51  H9  UNL     1      -9.994  -0.862  -1.684  1.00  0.00           H  
HETATM   52  H10 UNL     1      -7.347   0.503  -1.078  1.00  0.00           H  
HETATM   53  H11 UNL     1      -8.192  -0.858  -0.171  1.00  0.00           H  
HETATM   54  H12 UNL     1     -10.094   0.533   0.303  1.00  0.00           H  
HETATM   55  H13 UNL     1      -9.435   1.840  -0.781  1.00  0.00           H  
HETATM   56  H14 UNL     1      -9.227   2.448   1.527  1.00  0.00           H  
HETATM   57  H15 UNL     1      -7.635   2.319   0.802  1.00  0.00           H  
HETATM   58  H16 UNL     1      -7.731   1.542   3.153  1.00  0.00           H  
HETATM   59  H17 UNL     1      -8.957   0.329   2.818  1.00  0.00           H  
HETATM   60  H18 UNL     1      -6.809  -0.503   3.300  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.180  -1.115   1.709  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.888   0.927   0.734  1.00  0.00           H  
HETATM   63  H21 UNL     1      -5.435   1.313   2.400  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.853  -1.388   0.967  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.426  -0.951   2.630  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.536   0.552   0.110  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.539  -0.701   1.013  1.00  0.00           H  
HETATM   68  H26 UNL     1      -2.603   0.704   3.056  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.563   1.961   2.240  1.00  0.00           H  
HETATM   70  H28 UNL     1      -1.247   2.435   2.503  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.831   0.906   1.594  1.00  0.00           H  
HETATM   72  H30 UNL     1      -1.942   1.550  -0.377  1.00  0.00           H  
HETATM   73  H31 UNL     1      -2.688   2.986   0.299  1.00  0.00           H  
HETATM   74  H32 UNL     1      -1.187   3.512  -1.384  1.00  0.00           H  
HETATM   75  H33 UNL     1       0.151   2.551  -0.813  1.00  0.00           H  
HETATM   76  H34 UNL     1       0.565   4.826  -0.722  1.00  0.00           H  
HETATM   77  H35 UNL     1      -0.896   5.288   0.104  1.00  0.00           H  
HETATM   78  H36 UNL     1       0.225   4.216   2.284  1.00  0.00           H  
HETATM   79  H37 UNL     1       0.842   5.683   1.517  1.00  0.00           H  
HETATM   80  H38 UNL     1       2.828   4.720   1.420  1.00  0.00           H  
HETATM   81  H39 UNL     1       5.422   1.083   1.373  1.00  0.00           H  
HETATM   82  H40 UNL     1       3.924   0.366   1.978  1.00  0.00           H  
HETATM   83  H41 UNL     1       4.295  -1.681   0.505  1.00  0.00           H  
HETATM   84  H42 UNL     1       4.616  -1.353  -1.223  1.00  0.00           H  
HETATM   85  H43 UNL     1       9.440  -1.991  -1.320  1.00  0.00           H  
HETATM   86  H44 UNL     1       9.319  -3.535  -0.423  1.00  0.00           H  
HETATM   87  H45 UNL     1      11.139  -1.176   0.356  1.00  0.00           H  
HETATM   88  H46 UNL     1      11.065  -2.796   1.162  1.00  0.00           H  
HETATM   89  H47 UNL     1      12.001  -0.948  -1.992  1.00  0.00           H  
HETATM   90  H48 UNL     1      13.448  -5.497  -1.965  1.00  0.00           H  
HETATM   91  H49 UNL     1      12.320  -4.854   1.071  1.00  0.00           H  
HETATM   92  H50 UNL     1       5.671   0.953  -1.446  1.00  0.00           H  
HETATM   93  H51 UNL     1       4.532   2.290  -1.064  1.00  0.00           H  
HETATM   94  H52 UNL     1       3.554   1.740  -3.034  1.00  0.00           H  
HETATM   95  H53 UNL     1       4.224   0.029  -2.985  1.00  0.00           H  
HETATM   96  H54 UNL     1       2.264  -0.714  -2.163  1.00  0.00           H  
HETATM   97  H55 UNL     1       1.585   0.907  -1.995  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   76   77
CONECT   18   19   78   79
CONECT   19   20   80
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   81   82
CONECT   24   25   39   42
CONECT   25   26   83   84
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   30   31
CONECT   31   32   85   86
CONECT   32   33   87   88
CONECT   33   34   34   37
CONECT   34   35   89
CONECT   35   36
CONECT   36   37   37   90
CONECT   37   38
CONECT   38   91
CONECT   39   40   92   93
CONECT   40   41   94   95
CONECT   41   42   96   97
END

HMDB0258465
     RDKit          3D
2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxo...
 97 98  0  0  0  0  0  0  0  0999 V2000
   -7.1501   -3.6531   -2.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9471   -2.6586   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2563   -1.4117   -2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0451   -0.4146   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2939    0.0626   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1178    1.0437   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4918    1.6332    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0728    0.8358    2.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9874   -0.1707    2.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943    0.4786    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -0.5066    1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    0.1023    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    1.1589    2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    1.8239    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    2.4230    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766    3.1982   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    4.4286    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    4.5631    1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    3.9882    1.3363 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    2.6396    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    1.6925    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    2.3184    1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    1.0554    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    0.3834   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -0.9702   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -0.7938    0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -2.1859    0.0110 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0602   -2.6872   -1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -3.3699    0.9712 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.5714   -1.9495    0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5159   -2.4473   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258   -2.2326    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -2.8021   -0.8436 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.2395   -2.0222   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2098   -3.0714   -2.7642 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0253   -4.4817   -1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2016   -4.0508   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8188   -4.9901    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    1.2014   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8340   -2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    0.3163   -1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224    0.1583   -0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509   -3.8671   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6843   -4.6251   -2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822   -3.2933   -3.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181   -2.4000   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8481   -3.1640   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8535   -1.7296   -3.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3132   -0.9661   -3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3145    0.4839   -2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9942   -0.8622   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3468    0.5032   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1921   -0.8576   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0945    0.5333    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4354    1.8402   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2272    2.4485    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6352    2.3185    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306    1.5420    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9574    0.3290    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8086   -0.5027    3.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1802   -1.1147    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878    0.9275    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348    1.3132    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -1.3880    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -0.9505    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    0.5515    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -0.7012    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    0.7038    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    1.9613    2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    2.4350    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    0.9057    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    1.5502   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    2.9863    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    3.5122   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    2.5509   -0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    4.8259   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    5.2879    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    4.2158    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    5.6833    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    4.7200    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219    1.0830    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    0.3657    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -1.6806    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -1.3533   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4396   -1.9906   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -3.5351   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1388   -1.1758    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0647   -2.7957    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0008   -0.9483   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4479   -5.4967   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -4.8537    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705    0.9535   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    2.2899   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    1.7397   -3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    0.0291   -2.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -0.7136   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846    0.9065   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 24 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 24  1  0
 37 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 23 81  1  0
 23 82  1  0
 25 83  1  0
 25 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 34 89  1  0
 36 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
M  CHG  2  29  -1  33   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphoric acid	Generator
3-(2-((2-Octadecylaminocarbonyloxymethyltetrahydro-2-furanylmethoxy)hydroxyphosphinyloxy)ethyl)thiazolium hydroxide inner salt-4-oxide	HMDB

Chemical Formula

C₃₀H₅₅N₂O₈PS

Average Molecular Weight

634.81

Monoisotopic Molecular Weight

634.341674911

IUPAC Name

4-hydroxy-3-(2-{[(2-{[(octadecylcarbamoyl)oxy]methyl}oxolan-2-yl)methyl phosphono]oxy}ethyl)-1,3-thiazol-3-ium

Traditional Name

4-hydroxy-3-(2-{[(2-{[(octadecylcarbamoyl)oxy]methyl}oxolan-2-yl)methyl phosphono]oxy}ethyl)-1,3-thiazol-3-ium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP([O-])(=O)OCC[N+]2=CSC=C2O)CCCO1

InChI Identifier

InChI=1S/C30H55N2O8PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-29(34)37-25-30(19-18-22-38-30)26-40-41(35,36)39-23-21-32-27-42-24-28(32)33/h24,27H,2-23,25-26H2,1H3,(H2-,31,33,34,35,36)

InChI Key

JSOBEEYBBJHECE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerophospholipids. These are derivatives of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(1-alkenyl) group attached to the glycerol residue.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Not Available

Direct Parent

Glycerophospholipids

Alternative Parents

Substituents

Glycerophospholipid
Dialkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Heteroaromatic compound
Carbamic acid ester
Thiazole
Tetrahydrofuran
Azole
Carbonic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	4.64	ALOGPS
logP	4.48	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	0.31	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	130.26 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	163.39 m³·mol⁻¹	ChemAxon
Polarizability	72.58 Å³	ChemAxon
Number of Rings	2	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]+	238.415	30932474
DeepCCS	[M-H]-	235.155	30932474
DeepCCS	[M-2H]-	269.473	30932474
DeepCCS	[M+Na]+	245.913	30932474
AllCCS	[M+H]+	253.8	32859911
AllCCS	[M+H-H2O]+	253.1	32859911
AllCCS	[M+NH4]+	254.5	32859911
AllCCS	[M+Na]+	254.6	32859911
AllCCS	[M-H]-	237.4	32859911
AllCCS	[M+Na-2H]-	241.3	32859911
AllCCS	[M+HCOO]-	245.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate	CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP([O-])(=O)OCC[N+]2=CSC=C2O)CCCO1	4818.8	Standard polar	33892256
2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate	CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP([O-])(=O)OCC[N+]2=CSC=C2O)CCCO1	4265.7	Standard non polar	33892256
2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate	CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP([O-])(=O)OCC[N+]2=CSC=C2O)CCCO1	4645.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC1(COP(=O)([O-])OCC[N+]2=CSC=C2O[Si](C)(C)C)CCCO1)[Si](C)(C)C	4696.3	Semi standard non polar	33892256
2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC1(COP(=O)([O-])OCC[N+]2=CSC=C2O[Si](C)(C)C)CCCO1)[Si](C)(C)C	4350.4	Standard non polar	33892256
2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC1(COP(=O)([O-])OCC[N+]2=CSC=C2O[Si](C)(C)C)CCCO1)[Si](C)(C)C	5479.7	Standard polar	33892256
2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC1(COP(=O)([O-])OCC[N+]2=CSC=C2O[Si](C)(C)C(C)(C)C)CCCO1)[Si](C)(C)C(C)(C)C	5159.8	Semi standard non polar	33892256
2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC1(COP(=O)([O-])OCC[N+]2=CSC=C2O[Si](C)(C)C(C)(C)C)CCCO1)[Si](C)(C)C(C)(C)C	4623.6	Standard non polar	33892256
2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC1(COP(=O)([O-])OCC[N+]2=CSC=C2O[Si](C)(C)C(C)(C)C)CCCO1)[Si](C)(C)C(C)(C)C	5417.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

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

113645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128177

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 ]

Showing metabocard for 2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate (HMDB0258465)

MOL for HMDB0258465 (2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate)

3D MOL for HMDB0258465 (2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate)

3D SDF for HMDB0258465 (2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate)

3D-SDF for HMDB0258465 (2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate)

PDB for HMDB0258465 (2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate)

3D PDB for HMDB0258465 (2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate)

SMILES for HMDB0258465 (2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate)

INCHI for HMDB0258465 (2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate)

Structure for HMDB0258465 (2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate)

3D Structure for HMDB0258465 (2-(4-Hydroxy-1,3-thiazol-3-ium-3-yl)ethyl [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra