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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:13:17 UTC

Update Date

2021-10-01 21:23:45 UTC

HMDB ID

HMDB0251700

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Edelfosine

Description

Phasin belongs to the class of organic compounds known as dialkylglycerol-3-phosphocholines. These are glycerophosphocholines in which the glycerol moiety is bonded to two aliphatic (saturated or unsaturated) chains through ether linkages. Based on a literature review a significant number of articles have been published on Phasin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Edelfosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Edelfosine 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


  Mrv0541 02241221182D          

 35 34  0  0  0  0            999 V2000
   15.3730    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.3934   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2184    8.5737    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   34.2512    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0762   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    7.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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  2  0  0  0  0
 24 26  1  0  0  0  0
 24 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
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  2  26  -1  30   1
M  END

HMDB0251700
     RDKit          3D
Edelfosine
 93 92  0  0  0  0  0  0  0  0999 V2000
  -11.2497   -1.1064    2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5764   -2.0454    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5210   -1.2468    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1108   -0.1236   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    0.7150   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1483    1.5196   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0944    0.8897    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677   -0.1619   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579   -0.6671    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    0.3724    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    1.1620    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.5212   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.4256   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -0.9673   -2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -1.7940   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -1.3172   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.0799   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -0.3822   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    0.7280   -2.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.2545   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    0.3962   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842    1.1820   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    1.3192    0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414    2.1512    1.7920 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.3475    3.5841    1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    2.1650    3.3582 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.6232    1.3456    1.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6141    2.0614    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    1.3880    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297    0.0678    0.7378 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.7258    0.0967   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9430   -0.7948    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2366   -0.5276    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -0.8387   -0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128   -1.8625   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1225   -0.5992    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6765   -1.6843    3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4951   -0.3822    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2621   -2.5612    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0228   -2.8129    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6966   -1.0547    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1135   -1.9773   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8892   -0.5844   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7829    0.5063    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8628    1.4650   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8011    0.1102   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729    2.1500   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6578    2.2763    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3108    1.7481    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3702    0.6833    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529   -1.0505   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    0.2306   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -1.6571    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -0.9061    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557    1.0135    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -0.1717    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    1.8851   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    1.8890    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    0.0252    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    1.3461   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440   -1.3180   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    0.0553   -2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -0.0967   -2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -1.5909   -3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -2.7548   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -2.2476   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -1.3179    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -2.1359   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.0498   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    0.8394   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -1.3192   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -0.6090   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.1910   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    1.6778   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.2552   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    0.5814   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    2.1214   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    2.1272    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731    3.0983    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3071    1.2835    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601    2.0011    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4472   -0.6047   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7167   -0.2637   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9192    1.0967   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2298   -1.8708    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712   -0.5604    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9445   -0.7204    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399   -1.6069    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4542   -0.3851    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0209   -0.1028    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -2.8460   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -1.6343   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -1.8589   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 21 34  1  0
 34 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 35 91  1  0
 35 92  1  0
 35 93  1  0
M  CHG  2  26  -1  30   1
M  END


  Mrv0541 02241221182D          

 35 34  0  0  0  0            999 V2000
   15.3730    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.3934   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2184    8.5737    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   34.2512    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0762   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    7.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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  2  0  0  0  0
 24 26  1  0  0  0  0
 24 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
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  2  26  -1  30   1
M  END
> <DATABASE_ID>
HMDB0251700

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3

> <INCHI_KEY>
MHFRGQHAERHWKZ-UHFFFAOYSA-N

> <FORMULA>
C27H58NO6P

> <MOLECULAR_WEIGHT>
523.7263

> <EXACT_MASS>
523.400175105

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
65.19818328097219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.1058019065282556

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8552582524511965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8471927890547977

> <JCHEM_POLAR_SURFACE_AREA>
77.05000000000001

> <JCHEM_REFRACTIVITY>
156.47229999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edelfosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251700
     RDKit          3D
Edelfosine
 93 92  0  0  0  0  0  0  0  0999 V2000
  -11.2497   -1.1064    2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5764   -2.0454    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5210   -1.2468    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1108   -0.1236   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    0.7150   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1483    1.5196   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0944    0.8897    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677   -0.1619   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579   -0.6671    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    0.3724    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    1.1620    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.5212   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.4256   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -0.9673   -2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -1.7940   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -1.3172   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.0799   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -0.3822   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    0.7280   -2.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.2545   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    0.3962   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842    1.1820   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    1.3192    0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414    2.1512    1.7920 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.3475    3.5841    1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    2.1650    3.3582 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.6232    1.3456    1.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6141    2.0614    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    1.3880    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297    0.0678    0.7378 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.7258    0.0967   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9430   -0.7948    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2366   -0.5276    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -0.8387   -0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128   -1.8625   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1225   -0.5992    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6765   -1.6843    3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4951   -0.3822    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2621   -2.5612    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0228   -2.8129    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6966   -1.0547    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1135   -1.9773   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8892   -0.5844   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7829    0.5063    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8628    1.4650   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8011    0.1102   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729    2.1500   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6578    2.2763    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3108    1.7481    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3702    0.6833    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529   -1.0505   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    0.2306   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -1.6571    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -0.9061    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557    1.0135    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -0.1717    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    1.8851   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    1.8890    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    0.0252    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    1.3461   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440   -1.3180   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    0.0553   -2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -0.0967   -2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -1.5909   -3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -2.7548   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -2.2476   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -1.3179    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -2.1359   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.0498   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    0.8394   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -1.3192   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -0.6090   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.1910   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    1.6778   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.2552   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    0.5814   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    2.1214   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    2.1272    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731    3.0983    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3071    1.2835    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601    2.0011    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4472   -0.6047   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7167   -0.2637   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9192    1.0967   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2298   -1.8708    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712   -0.5604    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9445   -0.7204    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399   -1.6069    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4542   -0.3851    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0209   -0.1028    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -2.8460   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -1.6343   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -1.8589   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 21 34  1  0
 34 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 35 91  1  0
 35 92  1  0
 35 93  1  0
M  CHG  2  26  -1  30   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      28.696  16.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.364  16.568   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.031  16.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.698  16.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.366  16.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.033  16.568   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.701  16.568   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.368  16.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.035  16.568   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      52.703  16.568   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      55.370  16.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      58.037  16.568   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      59.371  17.338   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      58.601  18.672   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      60.141  16.004   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      60.705  18.108   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      64.706  17.338   0.000  0.00  0.00           N+1
HETATM   31  C   UNK     0      63.936  16.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      65.476  18.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      66.039  16.568   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      55.370  15.028   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      56.704  14.258   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   21   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0251700
HETATM    1  C1  UNL     1     -11.250  -1.106   2.312  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.576  -2.045   1.356  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.521  -1.247   0.594  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.111  -0.124  -0.164  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.191   0.715  -0.950  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.148   1.520  -0.311  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.094   0.890   0.506  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.268  -0.162  -0.196  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.258  -0.667   0.830  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.356   0.372   1.354  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.502   1.162   0.471  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.464   0.521  -0.373  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.890  -0.426  -1.410  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.795  -0.967  -2.246  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.725  -1.794  -1.701  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.209  -1.317  -0.675  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.002  -0.080  -1.026  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.827  -0.382  -2.268  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.531   0.728  -2.578  1.00  0.00           O  
HETATM   20  C19 UNL     1       3.403   1.254  -1.690  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.557   0.396  -1.374  1.00  0.00           C  
HETATM   22  C21 UNL     1       5.584   1.182  -0.500  1.00  0.00           C  
HETATM   23  O2  UNL     1       5.103   1.319   0.781  1.00  0.00           O  
HETATM   24  P1  UNL     1       6.141   2.151   1.792  1.00  0.00           P  
HETATM   25  O3  UNL     1       6.347   3.584   1.359  1.00  0.00           O  
HETATM   26  O4  UNL     1       5.460   2.165   3.358  1.00  0.00           O1-
HETATM   27  O5  UNL     1       7.623   1.346   1.914  1.00  0.00           O  
HETATM   28  C22 UNL     1       8.614   2.061   1.243  1.00  0.00           C  
HETATM   29  C23 UNL     1       9.954   1.388   1.321  1.00  0.00           C  
HETATM   30  N1  UNL     1       9.930   0.068   0.738  1.00  0.00           N1+
HETATM   31  C24 UNL     1       9.726   0.097  -0.688  1.00  0.00           C  
HETATM   32  C25 UNL     1       8.943  -0.795   1.345  1.00  0.00           C  
HETATM   33  C26 UNL     1      11.237  -0.528   1.012  1.00  0.00           C  
HETATM   34  O6  UNL     1       4.354  -0.839  -0.841  1.00  0.00           O  
HETATM   35  C27 UNL     1       5.013  -1.862  -1.519  1.00  0.00           C  
HETATM   36  H1  UNL     1     -12.122  -0.599   1.828  1.00  0.00           H  
HETATM   37  H2  UNL     1     -11.676  -1.684   3.171  1.00  0.00           H  
HETATM   38  H3  UNL     1     -10.495  -0.382   2.686  1.00  0.00           H  
HETATM   39  H4  UNL     1     -11.262  -2.561   0.681  1.00  0.00           H  
HETATM   40  H5  UNL     1     -10.023  -2.813   1.935  1.00  0.00           H  
HETATM   41  H6  UNL     1      -8.697  -1.055   1.268  1.00  0.00           H  
HETATM   42  H7  UNL     1      -9.113  -1.977  -0.173  1.00  0.00           H  
HETATM   43  H8  UNL     1     -10.889  -0.584  -0.862  1.00  0.00           H  
HETATM   44  H9  UNL     1     -10.783   0.506   0.511  1.00  0.00           H  
HETATM   45  H10 UNL     1      -9.863   1.465  -1.507  1.00  0.00           H  
HETATM   46  H11 UNL     1      -8.801   0.110  -1.831  1.00  0.00           H  
HETATM   47  H12 UNL     1      -7.673   2.150  -1.117  1.00  0.00           H  
HETATM   48  H13 UNL     1      -8.658   2.276   0.354  1.00  0.00           H  
HETATM   49  H14 UNL     1      -6.311   1.748   0.648  1.00  0.00           H  
HETATM   50  H15 UNL     1      -7.370   0.683   1.531  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.853  -1.051  -0.508  1.00  0.00           H  
HETATM   52  H17 UNL     1      -5.779   0.231  -1.093  1.00  0.00           H  
HETATM   53  H18 UNL     1      -4.860  -1.657   0.617  1.00  0.00           H  
HETATM   54  H19 UNL     1      -5.964  -0.906   1.730  1.00  0.00           H  
HETATM   55  H20 UNL     1      -4.956   1.013   2.067  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.658  -0.172   2.079  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.069   1.885  -0.184  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.928   1.889   1.149  1.00  0.00           H  
HETATM   59  H24 UNL     1      -1.765   0.025   0.344  1.00  0.00           H  
HETATM   60  H25 UNL     1      -1.886   1.346  -0.913  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.444  -1.318  -1.027  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.621   0.055  -2.121  1.00  0.00           H  
HETATM   63  H28 UNL     1      -1.413  -0.097  -2.866  1.00  0.00           H  
HETATM   64  H29 UNL     1      -2.329  -1.591  -3.056  1.00  0.00           H  
HETATM   65  H30 UNL     1      -1.192  -2.755  -1.277  1.00  0.00           H  
HETATM   66  H31 UNL     1      -0.110  -2.248  -2.562  1.00  0.00           H  
HETATM   67  H32 UNL     1      -0.071  -1.318   0.368  1.00  0.00           H  
HETATM   68  H33 UNL     1       1.056  -2.136  -0.672  1.00  0.00           H  
HETATM   69  H34 UNL     1       1.749   0.050  -0.196  1.00  0.00           H  
HETATM   70  H35 UNL     1       0.429   0.839  -1.093  1.00  0.00           H  
HETATM   71  H36 UNL     1       2.361  -1.319  -2.086  1.00  0.00           H  
HETATM   72  H37 UNL     1       1.134  -0.609  -3.123  1.00  0.00           H  
HETATM   73  H38 UNL     1       3.826   2.191  -2.175  1.00  0.00           H  
HETATM   74  H39 UNL     1       2.901   1.678  -0.775  1.00  0.00           H  
HETATM   75  H40 UNL     1       5.166   0.255  -2.318  1.00  0.00           H  
HETATM   76  H41 UNL     1       6.513   0.581  -0.559  1.00  0.00           H  
HETATM   77  H42 UNL     1       5.758   2.121  -1.046  1.00  0.00           H  
HETATM   78  H43 UNL     1       8.343   2.127   0.159  1.00  0.00           H  
HETATM   79  H44 UNL     1       8.673   3.098   1.627  1.00  0.00           H  
HETATM   80  H45 UNL     1      10.307   1.284   2.368  1.00  0.00           H  
HETATM   81  H46 UNL     1      10.660   2.001   0.714  1.00  0.00           H  
HETATM   82  H47 UNL     1      10.447  -0.605  -1.174  1.00  0.00           H  
HETATM   83  H48 UNL     1       8.717  -0.264  -0.982  1.00  0.00           H  
HETATM   84  H49 UNL     1       9.919   1.097  -1.130  1.00  0.00           H  
HETATM   85  H50 UNL     1       9.230  -1.871   1.274  1.00  0.00           H  
HETATM   86  H51 UNL     1       8.871  -0.560   2.433  1.00  0.00           H  
HETATM   87  H52 UNL     1       7.945  -0.720   0.871  1.00  0.00           H  
HETATM   88  H53 UNL     1      11.140  -1.607   0.763  1.00  0.00           H  
HETATM   89  H54 UNL     1      11.454  -0.385   2.086  1.00  0.00           H  
HETATM   90  H55 UNL     1      12.021  -0.103   0.349  1.00  0.00           H  
HETATM   91  H56 UNL     1       4.848  -2.846  -1.093  1.00  0.00           H  
HETATM   92  H57 UNL     1       6.116  -1.634  -1.583  1.00  0.00           H  
HETATM   93  H58 UNL     1       4.642  -1.859  -2.562  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20
CONECT   20   21   73   74
CONECT   21   22   34   75
CONECT   22   23   76   77
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   27   28
CONECT   28   29   78   79
CONECT   29   30   80   81
CONECT   30   31   32   33
CONECT   31   82   83   84
CONECT   32   85   86   87
CONECT   33   88   89   90
CONECT   34   35
CONECT   35   91   92   93
END

HMDB0251700
     RDKit          3D
Edelfosine
 93 92  0  0  0  0  0  0  0  0999 V2000
  -11.2497   -1.1064    2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5764   -2.0454    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5210   -1.2468    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1108   -0.1236   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1915    0.7150   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1483    1.5196   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0944    0.8897    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677   -0.1619   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579   -0.6671    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    0.3724    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    1.1620    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    0.5212   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.4256   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -0.9673   -2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -1.7940   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -1.3172   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.0799   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -0.3822   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    0.7280   -2.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.2545   -1.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    0.3962   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842    1.1820   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    1.3192    0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414    2.1512    1.7920 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.3475    3.5841    1.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    2.1650    3.3582 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.6232    1.3456    1.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6141    2.0614    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    1.3880    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297    0.0678    0.7378 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.7258    0.0967   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9430   -0.7948    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2366   -0.5276    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -0.8387   -0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128   -1.8625   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1225   -0.5992    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6765   -1.6843    3.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4951   -0.3822    2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2621   -2.5612    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0228   -2.8129    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6966   -1.0547    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1135   -1.9773   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8892   -0.5844   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7829    0.5063    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8628    1.4650   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8011    0.1102   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729    2.1500   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6578    2.2763    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3108    1.7481    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3702    0.6833    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8529   -1.0505   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    0.2306   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -1.6571    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9638   -0.9061    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557    1.0135    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -0.1717    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    1.8851   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    1.8890    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    0.0252    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    1.3461   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440   -1.3180   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    0.0553   -2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -0.0967   -2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -1.5909   -3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -2.7548   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -2.2476   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -1.3179    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -2.1359   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.0498   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    0.8394   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -1.3192   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -0.6090   -3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.1910   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    1.6778   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.2552   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129    0.5814   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    2.1214   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    2.1272    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6731    3.0983    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3071    1.2835    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601    2.0011    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4472   -0.6047   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7167   -0.2637   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9192    1.0967   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2298   -1.8708    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712   -0.5604    2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9445   -0.7204    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399   -1.6069    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4542   -0.3851    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0209   -0.1028    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -2.8460   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -1.6343   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -1.8589   -2.5622 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
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 21 34  1  0
 34 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 35 91  1  0
 35 92  1  0
 35 93  1  0
M  CHG  2  26  -1  30   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methoxy-3-(octadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate	ChEBI
2-Methoxy-3-(octadecyloxy)propyl 2-(trimethylammonio)ethyl phosphoric acid	Generator
1-O-Octadecyl-2-O-methyl-glycero-phosphocholine	MeSH
1-O-Octadecyl-2-O-methyl-rac-glycero-3-phosphocholine	MeSH
1-O-Octadecyl-2-O-methylglycerophosphocholine	MeSH
1-O-Octadecyl-2-methyl-3-phosphatidylcholine	MeSH
1-Octadecyl-2-methoxy-sn-glycero-3-phosphorylcholine	MeSH
1-Octadecyl-2-methoxyglycero-3-phosphorylcholine	MeSH
1-Octadecyl-2-methyl-sn-glycero-3-phosphocholine	MeSH
1-Octadecyl-2-methylglycero-3-phosphocholine	MeSH
2-Methoxy-paf	MeSH
ET-18-O-methyl	MeSH
ET-18-OCH(3)	MeSH
ET-18-OCH3	MeSH
ET18-OCH3	MeSH
ET18-ome	MeSH
L-ET-18-OCH3	MeSH
TLC ELL-12	MeSH
Edelfosine, (+-)-isomer	MeSH
Edelfosine, (R)-isomer	MeSH
Edelfosine, (S)-isomer	MeSH

Chemical Formula

C₂₇H₅₈NO₆P

Average Molecular Weight

523.7263

Monoisotopic Molecular Weight

523.400175105

IUPAC Name

2-methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate

Traditional Name

edelfosine

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC

InChI Identifier

InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3

InChI Key

MHFRGQHAERHWKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylglycerol-3-phosphocholines. These are glycerophosphocholines in which the glycerol moiety is bonded to two aliphatic (saturated or unsaturated) chains through ether linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Dialkylglycerol-3-phosphocholines

Alternative Parents

Substituents

Dialkylglycero-3-phosphocholine
Phosphocholine
Glycerol ether
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Quaternary ammonium salt
Tetraalkylammonium salt
Ether
Dialkyl ether
Amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glycerophosphocholine (CHEBI:78652 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.37	ALOGPS
logP	3.11	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.05 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	156.47 m³·mol⁻¹	ChemAxon
Polarizability	65.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.706	30932474
DeepCCS	[M-H]-	227.687	30932474
DeepCCS	[M-2H]-	264.229	30932474
DeepCCS	[M+Na]+	240.522	30932474
AllCCS	[M+H]+	242.8	32859911
AllCCS	[M+H-H2O]+	241.6	32859911
AllCCS	[M+NH4]+	243.9	32859911
AllCCS	[M+Na]+	244.2	32859911
AllCCS	[M-H]-	237.5	32859911
AllCCS	[M+Na-2H]-	240.2	32859911
AllCCS	[M+HCOO]-	243.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	23.5489 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.06 minutes	32390414

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edelfosine 10V, Positive-QTOF	splash10-0079-9123240000-629b6c9e5da808480f29	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edelfosine 20V, Positive-QTOF	splash10-0w3c-9554200000-ba0316d28f9b3f3be1f4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edelfosine 40V, Positive-QTOF	splash10-0f79-9130000000-e0e650ac5554e966db0a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edelfosine 10V, Negative-QTOF	splash10-00di-0010490000-b3933e3bf11e3444fea5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edelfosine 20V, Negative-QTOF	splash10-014r-2050920000-95913deec770a89250f4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edelfosine 40V, Negative-QTOF	splash10-00or-9281100000-881d86d20ae2d1df05e1	2019-02-23	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

FDB005610

KNApSAcK ID

Not Available

Chemspider ID

1350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

78652

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Cell cycle control protein 50A

General function:: Not Available
Specific function:: Accessory component of a P4-ATPase flippase complex which catalyzes the hydrolysis of ATP coupled to the transport of aminophospholipids from the outer to the inner leaflet of various membranes and ensures the maintenance of asymmetric distribution of phospholipids. Phospholipid translocation seems also to be implicated in vesicle formation and in uptake of lipid signaling molecules. The beta subunit may assist in binding of the phospholipid substrate. Required for the proper folding, assembly and ER to Golgi exit of the ATP8A2:TMEM30A flippase complex. ATP8A2:TMEM30A may be involved in regulation of neurite outgrowth, and, reconstituted to liposomes, predomiminantly transports phosphatidylserine (PS) and to a lesser extent phosphatidylethanolamine (PE). The ATP8A1:TMEM30A flippase complex seems to play a role in regulation of cell migration probably involving flippase-mediated translocation of phosphatidylethanolamine (PE) at the plasma membrane. Required for the formation of the ATP8A2, ATP8B1 and ATP8B2 P-type ATPAse intermediate phosphoenzymes. Involved in uptake of platelet-activating factor (PAF), synthetic drug alkylphospholipid edelfosine, and, probably in association with ATP8B1, of perifosine. Also mediates the export of alpha subunits ATP8A1, ATP8B1, ATP8B2, ATP8B4, ATP10A, ATP10B, ATP10D, ATP11A, ATP11B and ATP11C from the ER to other membrane localizations.
Gene Name:: TMEM30A
Uniprot ID:: Q9NV96
Molecular weight:: 40683.25

Showing metabocard for Edelfosine (HMDB0251700)

MOL for HMDB0251700 (Edelfosine)

3D MOL for HMDB0251700 (Edelfosine)

3D SDF for HMDB0251700 (Edelfosine)

3D-SDF for HMDB0251700 (Edelfosine)

PDB for HMDB0251700 (Edelfosine)

3D PDB for HMDB0251700 (Edelfosine)

SMILES for HMDB0251700 (Edelfosine)

INCHI for HMDB0251700 (Edelfosine)

Structure for HMDB0251700 (Edelfosine)

3D Structure for HMDB0251700 (Edelfosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes