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Showing metabocard for LysoPE(0:0/24:0) (HMDB0011497)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-01-08 17:23:26 UTC
Update Date2022-11-30 19:03:59 UTC
HMDB IDHMDB0011497
Secondary Accession Numbers
  • HMDB11497
Metabolite Identification
Common NameLysoPE(0:0/24:0)
DescriptionLysoPE(0:0/24:0) is a lysophosphatidylethanolamine or a lysophospholipid. The term 'lysophospholipid' (LPL) refers to any phospholipid that is missing one of its two O-acyl chains. Thus, LPLs have a free alcohol in either the sn-1 or sn-2 position. The prefix 'lyso-' comes from the fact that lysophospholipids were originally found to be hemolytic however it is now used to refer generally to phospholipids missing an acyl chain. LPLs are usually the result of phospholipase A-type enzymatic activity on regular phospholipids such as phosphatidylcholine or phosphatidic acid, although they can also be generated by the acylation of glycerophospholipids or the phosphorylation of monoacylglycerols. Some LPLs serve important signaling functions such as lysophosphatidic acid. Lysophosphatidylethanolamines (LPEs) can function as plant growth regulators with several diverse uses. (LPEs) are approved for outdoor agricultural use to accelerate ripening and improve the quality of fresh produce. They are also approved for indoor use to preserve stored crops and commercial cut flowers. As a breakdown product of phosphatidylethanolamine (PE), LPE is present in cells of all organisms.
Structure
Data?1582752913
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011497 (LysoPE(0:0/24:0))


  Mrv0541 02241201422D          

 39 38  0  0  1  0            999 V2000
   24.8939   -7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2188   -7.9172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5437   -7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5690   -7.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8685   -7.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6920   -8.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2441   -7.5275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.8544   -6.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6339   -8.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9192   -7.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5943   -7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2695   -7.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9446   -7.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8065   -8.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5445   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4025   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1169   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8314   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5459   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2604   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9749   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6894   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4038   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1183   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8328   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5472   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2617   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9762   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6907   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4052   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1196   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8341   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5486   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2630   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9775   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9775   -9.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  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  1  0  0  0  0
 21 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
 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
 32 33  1  0  0  0  0
 33 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  1  0  0  0  0
 38  6  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
Download

3D MOL for HMDB0011497 (LysoPE(0:0/24:0))

HMDB0011497
     RDKit          3D
LysoPE(0:0/24:0)
 98 97  0  0  0  0  0  0  0  0999 V2000
  -10.7353    3.1302    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2812    2.8088    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4697    3.1121   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8625    2.5167   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9603    1.1279   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8833    0.1253   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9982   -0.3328   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7462   -0.9278    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2611   -2.1239   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0491   -2.6998    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932   -1.7637    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -2.4152    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -1.4247    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -1.9495    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3266   -2.0621   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -2.1155   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -1.8858    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -1.9971    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -1.0259    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613    0.4152    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.2768   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    0.9552    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -0.0039   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5611    1.6059    0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9249    1.2023    1.1380 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0418    0.7298    2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3634    0.3338    2.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970    2.3114    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1679    1.8057    1.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3606    2.9626    0.7664 P   0  0  0  0  0  5  0  0  0  0  0  0
   12.2238    3.0931    2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093    4.4980    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2838    2.5329   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3564    1.1605   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1768    0.7616   -1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5528    1.2308   -1.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8691    4.2192    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8326    3.5169    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4719    4.2701   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628    2.9475   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1136    2.9812   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8145    3.1021   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8686    0.7202   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1024    1.1131   -3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9417    0.4873   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8348   -0.8197   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6889   -1.2771   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5236    0.2604    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0088   -1.2259    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9386   -0.1740    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0793   -2.9012   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1021   -1.9295   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -3.5907   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067   -3.1481    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -0.8642    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -1.3996   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   -2.5838    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682   -3.3996    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -1.0093   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -0.5702    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.1024    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -2.2436    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -3.6145    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -3.9263    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846   -2.8675   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -4.0275   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5649   -3.1140   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -1.4069   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -0.8046    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -2.4575    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328   -3.0142    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -1.8242    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -1.2621   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003   -1.2904    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.7006    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.6139    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    2.3605   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    1.0946   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1763    0.3514    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287    1.5615    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742   -0.1704    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3582   -0.5627    3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196    3.1985    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8257    2.5618   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0870    5.1960    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7499    0.6481    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285    0.7716   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2294   -0.3581   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7518    1.0859   -2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0561    0.7650   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0282    0.9497   -2.7089 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
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 17 18  1  0
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 21 22  1  0
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  1 39  1  0
  1 40  1  0
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 23 85  1  0
 27 86  1  6
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 29 89  1  0
 30 90  1  0
 30 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 38 98  1  0
M  END
Download

3D SDF for HMDB0011497 (LysoPE(0:0/24:0))


  Mrv0541 02241201422D          

 39 38  0  0  1  0            999 V2000
   24.8939   -7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2188   -7.9172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5437   -7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5690   -7.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8685   -7.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6920   -8.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2441   -7.5275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.8544   -6.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6339   -8.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9192   -7.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5943   -7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2695   -7.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9446   -7.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8065   -8.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5445   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9735   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4025   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1169   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8314   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5459   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2604   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9749   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6894   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4038   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1183   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8328   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5472   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2617   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9762   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6907   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4052   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1196   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8341   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5486   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2630   -8.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9775   -9.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9775   -9.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  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  1  0  0  0  0
 21 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
 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
 32 33  1  0  0  0  0
 33 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  1  0  0  0  0
 38  6  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011497

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H60NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)37-28(26-31)27-36-38(33,34)35-25-24-30/h28,31H,2-27,30H2,1H3,(H,33,34)/t28-/m1/s1

> <INCHI_KEY>
BVNCTQAYPBVJJU-MUUNZHRXSA-N

> <FORMULA>
C29H60NO7P

> <MOLECULAR_WEIGHT>
565.763

> <EXACT_MASS>
565.410739791

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.37811402429804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-(tetracosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
7.0864107753270105

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269652388977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
154.22050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-(tetracosanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011497 (LysoPE(0:0/24:0))

HMDB0011497
     RDKit          3D
LysoPE(0:0/24:0)
 98 97  0  0  0  0  0  0  0  0999 V2000
  -10.7353    3.1302    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2812    2.8088    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4697    3.1121   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8625    2.5167   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9603    1.1279   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8833    0.1253   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9982   -0.3328   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7462   -0.9278    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2611   -2.1239   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0491   -2.6998    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932   -1.7637    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -2.4152    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -1.4247    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -1.9495    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -3.1389    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -3.0053   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -2.0621   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -2.1155   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -1.8858    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -1.9971    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -1.0259    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613    0.4152    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.2768   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    0.9552    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -0.0039   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5611    1.6059    0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9249    1.2023    1.1380 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0418    0.7298    2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3634    0.3338    2.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970    2.3114    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1679    1.8057    1.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3606    2.9626    0.7664 P   0  0  0  0  0  5  0  0  0  0  0  0
   12.2238    3.0931    2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093    4.4980    0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2838    2.5329   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3564    1.1605   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1768    0.7616   -1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5528    1.2308   -1.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8691    4.2192    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2463    2.6458    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1125    2.6514   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0370    1.8372    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8326    3.5169    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4719    4.2701   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628    2.9475   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1136    2.9812   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8145    3.1021   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8686    0.7202   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1024    1.1131   -3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9417    0.4873   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8348   -0.8197   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6889   -1.2771   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5236    0.2604    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0088   -1.2259    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9386   -0.1740    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0793   -2.9012   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1021   -1.9295   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -3.5907   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3067   -3.1481    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711   -0.8642    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -1.3996   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   -2.5838    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682   -3.3996    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -1.0093   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -0.5702    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.1024    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -2.2436    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -3.6145    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -3.9263    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846   -2.8675   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -4.0275   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -0.9847   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -2.2375   -2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649   -3.1140   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -1.4069   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -0.8046    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -2.4575    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328   -3.0142    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -1.8242    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -1.2621   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003   -1.2904    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.7006    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.6139    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    2.3605   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    1.0946   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1763    0.3514    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287    1.5615    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742   -0.1704    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3582   -0.5627    3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196    3.1985    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8257    2.5618   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0870    5.1960    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7499    0.6481    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285    0.7716   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2294   -0.3581   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7518    1.0859   -2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0561    0.7650   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0282    0.9497   -2.7089 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
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  9 10  1  0
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 15 16  1  0
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 36 37  1  0
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  1 39  1  0
  1 40  1  0
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  6 50  1  0
  6 51  1  0
  7 52  1  0
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  8 54  1  0
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 27 86  1  6
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 34 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 38 98  1  0
M  END
Download

PDB for HMDB0011497 (LysoPE(0:0/24:0))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      46.469 -14.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      45.208 -14.779   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.948 -14.051   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      47.729 -14.779   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      42.688 -14.779   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      44.225 -16.234   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      48.989 -14.051   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      48.262 -12.791   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      49.717 -15.312   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      50.249 -13.324   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      51.509 -14.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.770 -13.324   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      54.030 -14.051   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      46.305 -16.289   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      12.216 -16.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.550 -17.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.884 -16.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.218 -17.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.551 -16.234   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.885 -17.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.219 -16.234   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.552 -17.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.886 -16.234   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.220 -17.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.554 -16.234   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.887 -17.004   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.221 -16.234   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.555 -17.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.888 -16.234   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.222 -17.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.556 -16.234   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.889 -17.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.223 -16.234   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.557 -17.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.890 -16.234   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      40.224 -17.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.558 -16.234   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.891 -17.004   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      42.891 -18.544   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3                                                            
CONECT    6    2   38                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15   16                                                            
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    6   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END
Download

3D PDB for HMDB0011497 (LysoPE(0:0/24:0))

COMPND    HMDB0011497
HETATM    1  C1  UNL     1     -10.735   3.130   0.345  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.281   2.809   0.456  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.470   3.112  -0.748  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.863   2.517  -2.010  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.960   1.128  -2.367  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.883   0.125  -1.878  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.998  -0.333  -0.502  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.746  -0.928   0.118  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.261  -2.124  -0.623  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.049  -2.700   0.041  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.893  -1.764   0.111  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.686  -2.415   0.787  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.577  -1.425   0.816  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.318  -1.950   1.464  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.739  -3.139   0.788  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.323  -3.005  -0.603  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.327  -2.062  -1.079  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.078  -2.116  -0.606  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.397  -1.886   0.811  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.895  -1.997   1.086  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.725  -1.026   0.321  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.461   0.415   0.588  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.346   1.277  -0.266  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.758   0.955   0.026  1.00  0.00           C  
HETATM   25  O1  UNL     1       6.326  -0.004  -0.606  1.00  0.00           O  
HETATM   26  O2  UNL     1       6.561   1.606   0.944  1.00  0.00           O  
HETATM   27  C25 UNL     1       7.925   1.202   1.138  1.00  0.00           C  
HETATM   28  C26 UNL     1       8.042   0.730   2.568  1.00  0.00           C  
HETATM   29  O3  UNL     1       9.363   0.334   2.764  1.00  0.00           O  
HETATM   30  C27 UNL     1       8.897   2.311   0.845  1.00  0.00           C  
HETATM   31  O4  UNL     1      10.168   1.806   1.060  1.00  0.00           O  
HETATM   32  P1  UNL     1      11.361   2.963   0.766  1.00  0.00           P  
HETATM   33  O5  UNL     1      12.224   3.093   2.016  1.00  0.00           O  
HETATM   34  O6  UNL     1      10.709   4.498   0.465  1.00  0.00           O  
HETATM   35  O7  UNL     1      12.284   2.533  -0.568  1.00  0.00           O  
HETATM   36  C28 UNL     1      12.356   1.160  -0.742  1.00  0.00           C  
HETATM   37  C29 UNL     1      13.177   0.762  -1.924  1.00  0.00           C  
HETATM   38  N1  UNL     1      14.553   1.231  -1.816  1.00  0.00           N  
HETATM   39  H1  UNL     1     -10.869   4.219   0.356  1.00  0.00           H  
HETATM   40  H2  UNL     1     -11.246   2.646   1.215  1.00  0.00           H  
HETATM   41  H3  UNL     1     -11.113   2.651  -0.585  1.00  0.00           H  
HETATM   42  H4  UNL     1      -9.037   1.837   0.879  1.00  0.00           H  
HETATM   43  H5  UNL     1      -8.833   3.517   1.278  1.00  0.00           H  
HETATM   44  H6  UNL     1      -8.472   4.270  -0.815  1.00  0.00           H  
HETATM   45  H7  UNL     1      -7.363   2.948  -0.510  1.00  0.00           H  
HETATM   46  H8  UNL     1      -8.114   2.981  -2.792  1.00  0.00           H  
HETATM   47  H9  UNL     1      -9.814   3.102  -2.422  1.00  0.00           H  
HETATM   48  H10 UNL     1      -7.869   0.720  -2.361  1.00  0.00           H  
HETATM   49  H11 UNL     1      -9.102   1.113  -3.534  1.00  0.00           H  
HETATM   50  H12 UNL     1     -10.942   0.487  -2.171  1.00  0.00           H  
HETATM   51  H13 UNL     1      -9.835  -0.820  -2.538  1.00  0.00           H  
HETATM   52  H14 UNL     1     -10.689  -1.277  -0.561  1.00  0.00           H  
HETATM   53  H15 UNL     1     -10.524   0.260   0.237  1.00  0.00           H  
HETATM   54  H16 UNL     1      -9.009  -1.226   1.152  1.00  0.00           H  
HETATM   55  H17 UNL     1      -7.939  -0.174   0.190  1.00  0.00           H  
HETATM   56  H18 UNL     1      -9.079  -2.901  -0.591  1.00  0.00           H  
HETATM   57  H19 UNL     1      -8.102  -1.930  -1.707  1.00  0.00           H  
HETATM   58  H20 UNL     1      -6.696  -3.591  -0.564  1.00  0.00           H  
HETATM   59  H21 UNL     1      -7.307  -3.148   1.030  1.00  0.00           H  
HETATM   60  H22 UNL     1      -6.171  -0.864   0.707  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.595  -1.400  -0.892  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.038  -2.584   1.851  1.00  0.00           H  
HETATM   63  H25 UNL     1      -4.468  -3.400   0.387  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.435  -1.009  -0.179  1.00  0.00           H  
HETATM   65  H27 UNL     1      -3.920  -0.570   1.471  1.00  0.00           H  
HETATM   66  H28 UNL     1      -1.621  -1.102   1.579  1.00  0.00           H  
HETATM   67  H29 UNL     1      -2.610  -2.244   2.499  1.00  0.00           H  
HETATM   68  H30 UNL     1      -0.973  -3.614   1.411  1.00  0.00           H  
HETATM   69  H31 UNL     1      -2.587  -3.926   0.854  1.00  0.00           H  
HETATM   70  H32 UNL     1      -2.285  -2.868  -1.214  1.00  0.00           H  
HETATM   71  H33 UNL     1      -1.000  -4.027  -1.015  1.00  0.00           H  
HETATM   72  H34 UNL     1      -0.666  -0.985  -1.087  1.00  0.00           H  
HETATM   73  H35 UNL     1      -0.227  -2.238  -2.213  1.00  0.00           H  
HETATM   74  H36 UNL     1       1.565  -3.114  -0.882  1.00  0.00           H  
HETATM   75  H37 UNL     1       1.663  -1.407  -1.282  1.00  0.00           H  
HETATM   76  H38 UNL     1       1.146  -0.805   1.033  1.00  0.00           H  
HETATM   77  H39 UNL     1       0.913  -2.457   1.578  1.00  0.00           H  
HETATM   78  H40 UNL     1       3.233  -3.014   0.847  1.00  0.00           H  
HETATM   79  H41 UNL     1       3.084  -1.824   2.173  1.00  0.00           H  
HETATM   80  H42 UNL     1       3.624  -1.262  -0.766  1.00  0.00           H  
HETATM   81  H43 UNL     1       4.800  -1.290   0.558  1.00  0.00           H  
HETATM   82  H44 UNL     1       2.410   0.701   0.563  1.00  0.00           H  
HETATM   83  H45 UNL     1       3.794   0.614   1.652  1.00  0.00           H  
HETATM   84  H46 UNL     1       4.207   2.360  -0.068  1.00  0.00           H  
HETATM   85  H47 UNL     1       4.197   1.095  -1.355  1.00  0.00           H  
HETATM   86  H48 UNL     1       8.176   0.351   0.471  1.00  0.00           H  
HETATM   87  H49 UNL     1       7.729   1.562   3.211  1.00  0.00           H  
HETATM   88  H50 UNL     1       7.374  -0.170   2.655  1.00  0.00           H  
HETATM   89  H51 UNL     1       9.358  -0.563   3.205  1.00  0.00           H  
HETATM   90  H52 UNL     1       8.720   3.198   1.479  1.00  0.00           H  
HETATM   91  H53 UNL     1       8.826   2.562  -0.232  1.00  0.00           H  
HETATM   92  H54 UNL     1      11.087   5.196   1.070  1.00  0.00           H  
HETATM   93  H55 UNL     1      12.750   0.648   0.175  1.00  0.00           H  
HETATM   94  H56 UNL     1      11.329   0.772  -0.887  1.00  0.00           H  
HETATM   95  H57 UNL     1      13.229  -0.358  -1.926  1.00  0.00           H  
HETATM   96  H58 UNL     1      12.752   1.086  -2.872  1.00  0.00           H  
HETATM   97  H59 UNL     1      15.056   0.765  -1.022  1.00  0.00           H  
HETATM   98  H60 UNL     1      15.028   0.950  -2.709  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   72   73
CONECT   18   19   74   75
CONECT   19   20   76   77
CONECT   20   21   78   79
CONECT   21   22   80   81
CONECT   22   23   82   83
CONECT   23   24   84   85
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   30   86
CONECT   28   29   87   88
CONECT   29   89
CONECT   30   31   90   91
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   92
CONECT   35   36
CONECT   36   37   93   94
CONECT   37   38   95   96
CONECT   38   97   98
END
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SMILES for HMDB0011497 (LysoPE(0:0/24:0))

[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
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INCHI for HMDB0011497 (LysoPE(0:0/24:0))

InChI=1S/C29H60NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)37-28(26-31)27-36-38(33,34)35-25-24-30/h28,31H,2-27,30H2,1H3,(H,33,34)/t28-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-2-lignoceroyl-sn-glycero-3-phosphoethanolamineHMDB
LPE(0:0/24:0)HMDB
LPE(24:0)HMDB
Lyso-pe(0:0/24:0)HMDB
Lyso-pe(24:0)HMDB
LysoPE(24:0)HMDB
Lysophosphatidylethanolamine(0:0/24:0)HMDB
Lysophosphatidylethanolamine(24:0)HMDB
Tetracosanoyl-lysophosphatidylethanolamineHMDB
1-Hydroxy-2-tetracosanoyl-sn-glycero-3-phosphoethanolamineHMDB
LysoPE(0:0/24:0)Lipid Annotator
Chemical FormulaC29H60NO7P
Average Molecular Weight565.763
Monoisotopic Molecular Weight565.410739791
IUPAC Name(2-aminoethoxy)[(2R)-3-hydroxy-2-(tetracosanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-3-hydroxy-2-(tetracosanoyloxy)propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C29H60NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)37-28(26-31)27-36-38(33,34)35-25-24-30/h28,31H,2-27,30H2,1H3,(H,33,34)/t28-/m1/s1
InChI KeyBVNCTQAYPBVJJU-MUUNZHRXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-2 position, and linked at position 3 to a phosphoethanolamine.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct Parent2-acyl-sn-glycero-3-phosphoethanolamines
Alternative Parents
Substituents
  • 2-monoacyl-sn-glycero-3-phosphoethanolamine
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Primary amine
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00035 g/LALOGPS
logP6.79ALOGPS
logP7.09ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area128.31 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity154.22 m³·mol⁻¹ChemAxon
Polarizability69.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+244.4931661259
DarkChem[M-H]-241.58831661259
DeepCCS[M+H]+219.37830932474
DeepCCS[M-H]-217.0230932474
DeepCCS[M-2H]-250.86230932474
DeepCCS[M+Na]+225.67430932474
AllCCS[M+H]+250.132859911
AllCCS[M+H-H2O]+249.032859911
AllCCS[M+NH4]+251.132859911
AllCCS[M+Na]+251.432859911
AllCCS[M-H]-238.732859911
AllCCS[M+Na-2H]-242.632859911
AllCCS[M+HCOO]-247.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LysoPE(0:0/24:0)[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC3802.5Standard polar33892256
LysoPE(0:0/24:0)[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC3749.7Standard non polar33892256
LysoPE(0:0/24:0)[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC4216.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
LysoPE(0:0/24:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(O)OCCN4152.9Semi standard non polar33892256
LysoPE(0:0/24:0),1TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(OCCN)O[Si](C)(C)C4144.7Semi standard non polar33892256
LysoPE(0:0/24:0),1TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN[Si](C)(C)C4210.2Semi standard non polar33892256
LysoPE(0:0/24:0),2TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(OCCN)O[Si](C)(C)C4122.5Semi standard non polar33892256
LysoPE(0:0/24:0),2TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(OCCN)O[Si](C)(C)C3809.7Standard non polar33892256
LysoPE(0:0/24:0),2TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(OCCN)O[Si](C)(C)C5635.3Standard polar33892256
LysoPE(0:0/24:0),2TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(O)OCCN[Si](C)(C)C4200.1Semi standard non polar33892256
LysoPE(0:0/24:0),2TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(O)OCCN[Si](C)(C)C3970.6Standard non polar33892256
LysoPE(0:0/24:0),2TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(O)OCCN[Si](C)(C)C5464.2Standard polar33892256
LysoPE(0:0/24:0),2TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C4175.1Semi standard non polar33892256
LysoPE(0:0/24:0),2TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C4030.4Standard non polar33892256
LysoPE(0:0/24:0),2TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C4858.5Standard polar33892256
LysoPE(0:0/24:0),2TMS,isomer #4CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C4424.7Semi standard non polar33892256
LysoPE(0:0/24:0),2TMS,isomer #4CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C4045.7Standard non polar33892256
LysoPE(0:0/24:0),2TMS,isomer #4CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C5490.4Standard polar33892256
LysoPE(0:0/24:0),3TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C4177.7Semi standard non polar33892256
LysoPE(0:0/24:0),3TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C3941.8Standard non polar33892256
LysoPE(0:0/24:0),3TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C4564.6Standard polar33892256
LysoPE(0:0/24:0),3TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C4424.9Semi standard non polar33892256
LysoPE(0:0/24:0),3TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C3990.6Standard non polar33892256
LysoPE(0:0/24:0),3TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C5118.5Standard polar33892256
LysoPE(0:0/24:0),3TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4407.9Semi standard non polar33892256
LysoPE(0:0/24:0),3TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4040.0Standard non polar33892256
LysoPE(0:0/24:0),3TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4656.4Standard polar33892256
LysoPE(0:0/24:0),4TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4467.3Semi standard non polar33892256
LysoPE(0:0/24:0),4TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3987.9Standard non polar33892256
LysoPE(0:0/24:0),4TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4396.8Standard polar33892256
LysoPE(0:0/24:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)COP(=O)(O)OCCN4421.9Semi standard non polar33892256
LysoPE(0:0/24:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C4380.3Semi standard non polar33892256
LysoPE(0:0/24:0),1TBDMS,isomer #3CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C4468.1Semi standard non polar33892256
LysoPE(0:0/24:0),2TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C4628.2Semi standard non polar33892256
LysoPE(0:0/24:0),2TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C4032.0Standard non polar33892256
LysoPE(0:0/24:0),2TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C5531.1Standard polar33892256
LysoPE(0:0/24:0),2TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C4701.8Semi standard non polar33892256
LysoPE(0:0/24:0),2TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C4196.2Standard non polar33892256
LysoPE(0:0/24:0),2TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C5328.2Standard polar33892256
LysoPE(0:0/24:0),2TBDMS,isomer #3CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4665.4Semi standard non polar33892256
LysoPE(0:0/24:0),2TBDMS,isomer #3CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4221.2Standard non polar33892256
LysoPE(0:0/24:0),2TBDMS,isomer #3CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4887.8Standard polar33892256
LysoPE(0:0/24:0),2TBDMS,isomer #4CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4896.5Semi standard non polar33892256
LysoPE(0:0/24:0),2TBDMS,isomer #4CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4214.9Standard non polar33892256
LysoPE(0:0/24:0),2TBDMS,isomer #4CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5357.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(0:0/24:0) GC-MS (Non-derivatized) - 70eV, Positivesplash10-000w-9712030000-2cb2cbb71195844ff20b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(0:0/24:0) GC-MS (1 TMS) - 70eV, Positivesplash10-0g59-9652011000-2579051bb795dd3823132017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(0:0/24:0) GC-MS ("LysoPE(0:0/24:0),1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(0:0/24:0) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(0:0/24:0) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(0:0/24:0) GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(0:0/24:0) GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(0:0/24:0) GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(0:0/24:0) 10V, Positive-QTOFsplash10-0006-9102020000-33fe053ff8098aba68f62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(0:0/24:0) 20V, Positive-QTOFsplash10-0006-9102010000-cec59f81815785b083902017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(0:0/24:0) 40V, Positive-QTOFsplash10-0006-9003000000-05d76500ab2bdb5902b92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(0:0/24:0) 10V, Negative-QTOFsplash10-03xs-2515090000-ebfaf05f9f5ff97476412017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(0:0/24:0) 20V, Negative-QTOFsplash10-004l-9502020000-56d9683810d30719da392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(0:0/24:0) 40V, Negative-QTOFsplash10-01t9-9101000000-7c705c1d1e5952dabbfc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(0:0/24:0) 10V, Negative-QTOFsplash10-03di-0100090000-1af9a5e116e934b2e8a02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(0:0/24:0) 20V, Negative-QTOFsplash10-014i-2309010000-c5450f0adf80e19adeb02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(0:0/24:0) 40V, Negative-QTOFsplash10-004i-9301000000-40442a7f1d7b1a0d16be2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(0:0/24:0) 10V, Positive-QTOFsplash10-01di-2001490000-e53d6dfb02c7065ff9282021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(0:0/24:0) 20V, Positive-QTOFsplash10-004i-3201930000-46f314b37c2938f9bcc82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(0:0/24:0) 40V, Positive-QTOFsplash10-0006-9400000000-a59c156eb912d67214152021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • All Tissues
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028213
KNApSAcK IDNot Available
Chemspider ID24769378
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480946
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
General function:
Involved in catalytic activity
Specific function:
Hydrolyzes lysophospholipids to produce lysophosphatidic acid (LPA) in extracellular fluids. Major substrate is lysophosphatidylcholine. Also can act on sphingosylphosphphorylcholine producing sphingosine-1-phosphate, a modulator of cell motility. Can hydrolyze, in vitro, bis-pNPP, to some extent pNP-TMP, and barely ATP. Involved in several motility-related processes such as angiogenesis and neurite outgrowth. Acts as an angiogenic factor by stimulating migration of smooth muscle cells and microtubule formation. Stimulates migration of melanoma cells, probably via a pertussis toxin-sensitive G protein. May have a role in induction of parturition. Possible involvement in cell proliferation and adipose tissue development. Tumor cell motility-stimulating factor.
Gene Name:
ENPP2
Uniprot ID:
Q13822
Molecular weight:
98992.78