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Showing metabocard for Perifosine (HMDB0256342)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:42:05 UTC
Update Date2021-10-01 22:50:08 UTC
HMDB IDHMDB0256342
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerifosine
DescriptionPerifosine, also known as KRX-0401, belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain. Based on a literature review very few articles have been published on Perifosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perifosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perifosine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256342 (Perifosine)


  Mrv1533004241519352D          

 31 31  0  0  0  0            999 V2000
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4177  -12.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5927  -10.8355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6876  -12.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3003  -13.0746    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  2  0  0  0  0
 20 22  1  0  0  0  0
 20 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
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  CHG  2  22  -1  27   1
M  END
Download

3D MOL for HMDB0256342 (Perifosine)

HMDB0256342
     RDKit          3D
Perifosine
 83 83  0  0  0  0  0  0  0  0999 V2000
   11.8709   -0.8160    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1136   -0.2210    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6541   -0.3511    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278    0.5335   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9052    0.0169   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407   -0.0773    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678    1.0787    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.8139   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    0.7987   -1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.1193   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -0.4585    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -1.4010   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -0.8505   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.2998   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -0.0020    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    1.2032    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    1.1093    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.0650    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.9022   -0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236   -0.8656   -1.3581 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.5632   -1.4616   -2.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    0.8289   -1.8037 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.3241   -1.4575   -0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0339   -0.9695    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268    0.4697   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6100    0.9710    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7463    0.0656    0.4286 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.8357    0.6602    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1730   -0.0721   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3396   -1.1490    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2470   -1.8203    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7307   -0.2310   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274   -1.8731    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1488   -0.9534   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3916   -0.8085    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551    0.8058    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061    0.0507    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027   -1.3953    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9568    0.5418   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091    1.5652    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277    0.8461   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593   -0.8955   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008   -0.9807   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021   -0.5076    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.7959    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1440    0.7794    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    2.5005   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117    2.3768   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    1.3581   -2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    0.0388   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.7643   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -0.7813   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -1.1247    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    0.3074    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -1.6138    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -2.3874   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -0.7195   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -1.7042   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    1.1798   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    0.6781   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -0.0293    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -0.9166    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    1.1173    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    2.1552    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    0.9962   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    2.0610    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    0.2923    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -0.7055    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015   -0.9103    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5141    0.6330   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560    1.1001    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9409    1.9429    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3920    1.1992    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7073    0.3351    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7852    0.2123    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8266    1.7736    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4940    0.4651   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2752   -1.0989   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1711    0.4273   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9087   -0.8733    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1625   -1.8893    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9441   -2.7342    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6113   -2.1948   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
M  CHG  2  22  -1  27   1
M  END
Download

3D SDF for HMDB0256342 (Perifosine)


  Mrv1533004241519352D          

 31 31  0  0  0  0            999 V2000
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4177  -12.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5927  -10.8355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6876  -12.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3003  -13.0746    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  2  0  0  0  0
 20 22  1  0  0  0  0
 20 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
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  CHG  2  22  -1  27   1
M  END
> <DATABASE_ID>
HMDB0256342

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3

> <INCHI_KEY>
SZFPYBIJACMNJV-UHFFFAOYSA-N

> <FORMULA>
C25H52NO4P

> <MOLECULAR_WEIGHT>
461.668

> <EXACT_MASS>
461.363396156

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.1445625200808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dimethyl-4-{[(octadecyloxy)phosphinato]oxy}piperidin-1-ium

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.148147457861589

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9043940382363838

> <JCHEM_POLAR_SURFACE_AREA>
58.59

> <JCHEM_REFRACTIVITY>
142.14709999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perifosine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256342 (Perifosine)

HMDB0256342
     RDKit          3D
Perifosine
 83 83  0  0  0  0  0  0  0  0999 V2000
   11.8709   -0.8160    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1136   -0.2210    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6541   -0.3511    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278    0.5335   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9052    0.0169   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407   -0.0773    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678    1.0787    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.8139   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    0.7987   -1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    0.1193   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -0.4585    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -1.4010   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -0.8505   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.2998   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -0.0020    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    1.2032    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    1.1093    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -0.0650    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.9022   -0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236   -0.8656   -1.3581 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.5632   -1.4616   -2.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    0.8289   -1.8037 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.3241   -1.4575   -0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0339   -0.9695    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268    0.4697   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6100    0.9710    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7463    0.0656    0.4286 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.8357    0.6602    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1730   -0.0721   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3396   -1.1490    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2470   -1.8203    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7307   -0.2310   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274   -1.8731    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1488   -0.9534   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3916   -0.8085    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551    0.8058    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061    0.0507    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027   -1.3953    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9568    0.5418   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091    1.5652    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277    0.8461   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593   -0.8955   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008   -0.9807   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021   -0.5076    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.7959    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1440    0.7794    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    2.5005   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117    2.3768   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    1.3581   -2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    0.0388   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.7643   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -0.7813   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455   -1.1247    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    0.3074    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -1.6138    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -2.3874   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -0.7195   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -1.7042   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    1.1798   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    0.6781   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -0.0293    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -0.9166    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    1.1173    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    2.1552    1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    0.9962   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    2.0610    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    0.2923    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -0.7055    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015   -0.9103    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5141    0.6330   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560    1.1001    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9409    1.9429    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3920    1.1992    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7073    0.3351    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7852    0.2123    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8266    1.7736    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4940    0.4651   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2752   -1.0989   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1711    0.4273   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9087   -0.8733    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1625   -1.8893    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9441   -2.7342    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6113   -2.1948   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
M  CHG  2  22  -1  27   1
M  END
Download

PDB for HMDB0256342 (Perifosine)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338 -22.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005 -22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673 -22.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340 -22.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.007 -22.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.675 -22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.342 -22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      36.009 -22.330   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      37.343 -21.560   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      38.113 -22.894   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      36.573 -20.226   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      38.677 -20.790   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      40.010 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.344 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.678 -21.560   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      42.678 -23.100   0.000  0.00  0.00           N+1
HETATM   28  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.217 -23.154   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      43.494 -24.406   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   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30   31                                             
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
CONECT   31   27                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END
Download

3D PDB for HMDB0256342 (Perifosine)

COMPND    HMDB0256342
HETATM    1  C1  UNL     1      11.871  -0.816   0.120  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.114  -0.221   1.332  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.654  -0.351   1.001  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.228   0.533  -0.171  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.905   0.017  -0.672  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.741  -0.077   0.199  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.968   1.079   0.681  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.420   1.814  -0.612  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.726   0.799  -1.427  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.503   0.119  -1.148  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.166  -0.458   0.173  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.940  -1.401  -0.059  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.832  -0.851  -0.788  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.079   0.300  -0.304  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.537  -0.002   1.073  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.471   1.203   1.304  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.563   1.109   0.339  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.516  -0.065   0.594  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.483  -0.902  -0.535  1.00  0.00           O  
HETATM   20  P1  UNL     1      -4.924  -0.866  -1.358  1.00  0.00           P  
HETATM   21  O2  UNL     1      -4.563  -1.462  -2.775  1.00  0.00           O  
HETATM   22  O3  UNL     1      -5.191   0.829  -1.804  1.00  0.00           O1-
HETATM   23  O4  UNL     1      -6.324  -1.457  -0.943  1.00  0.00           O  
HETATM   24  C19 UNL     1      -7.034  -0.969   0.111  1.00  0.00           C  
HETATM   25  C20 UNL     1      -7.427   0.470  -0.264  1.00  0.00           C  
HETATM   26  C21 UNL     1      -8.610   0.971   0.489  1.00  0.00           C  
HETATM   27  N1  UNL     1      -9.746   0.066   0.429  1.00  0.00           N1+
HETATM   28  C22 UNL     1     -10.836   0.660   1.188  1.00  0.00           C  
HETATM   29  C23 UNL     1     -10.173  -0.072  -0.931  1.00  0.00           C  
HETATM   30  C24 UNL     1      -9.340  -1.149   1.071  1.00  0.00           C  
HETATM   31  C25 UNL     1      -8.247  -1.820   0.294  1.00  0.00           C  
HETATM   32  H1  UNL     1      12.731  -0.231  -0.127  1.00  0.00           H  
HETATM   33  H2  UNL     1      12.127  -1.873   0.420  1.00  0.00           H  
HETATM   34  H3  UNL     1      11.149  -0.953  -0.708  1.00  0.00           H  
HETATM   35  H4  UNL     1      11.392  -0.809   2.207  1.00  0.00           H  
HETATM   36  H5  UNL     1      11.455   0.806   1.515  1.00  0.00           H  
HETATM   37  H6  UNL     1       9.106   0.051   1.914  1.00  0.00           H  
HETATM   38  H7  UNL     1       9.403  -1.395   0.833  1.00  0.00           H  
HETATM   39  H8  UNL     1       9.957   0.542  -0.960  1.00  0.00           H  
HETATM   40  H9  UNL     1       9.109   1.565   0.224  1.00  0.00           H  
HETATM   41  H10 UNL     1       7.628   0.846  -1.457  1.00  0.00           H  
HETATM   42  H11 UNL     1       8.059  -0.895  -1.313  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.101  -0.981  -0.059  1.00  0.00           H  
HETATM   44  H13 UNL     1       7.202  -0.508   1.199  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.603   1.796   1.189  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.144   0.779   1.323  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.670   2.500  -0.175  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.212   2.377  -1.077  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.539   1.358  -2.446  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.508   0.039  -1.830  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.620   0.764  -1.526  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.482  -0.781  -1.894  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.946  -1.125   0.519  1.00  0.00           H  
HETATM   54  H23 UNL     1       2.823   0.307   0.867  1.00  0.00           H  
HETATM   55  H24 UNL     1       1.563  -1.614   1.009  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.294  -2.387  -0.420  1.00  0.00           H  
HETATM   57  H26 UNL     1       1.089  -0.719  -1.919  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.050  -1.704  -0.914  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.790   1.180  -0.034  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.660   0.678  -0.977  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.240  -0.029   1.852  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.123  -0.917   1.056  1.00  0.00           H  
HETATM   63  H32 UNL     1      -1.869   1.117   2.317  1.00  0.00           H  
HETATM   64  H33 UNL     1      -0.870   2.155   1.196  1.00  0.00           H  
HETATM   65  H34 UNL     1      -2.182   0.996  -0.720  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.180   2.061   0.353  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.474   0.292   0.915  1.00  0.00           H  
HETATM   68  H37 UNL     1      -3.105  -0.706   1.446  1.00  0.00           H  
HETATM   69  H38 UNL     1      -6.402  -0.910   1.003  1.00  0.00           H  
HETATM   70  H39 UNL     1      -7.514   0.633  -1.330  1.00  0.00           H  
HETATM   71  H40 UNL     1      -6.556   1.100   0.100  1.00  0.00           H  
HETATM   72  H41 UNL     1      -8.941   1.943   0.041  1.00  0.00           H  
HETATM   73  H42 UNL     1      -8.392   1.199   1.542  1.00  0.00           H  
HETATM   74  H43 UNL     1     -10.707   0.335   2.230  1.00  0.00           H  
HETATM   75  H44 UNL     1     -11.785   0.212   0.806  1.00  0.00           H  
HETATM   76  H45 UNL     1     -10.827   1.774   1.078  1.00  0.00           H  
HETATM   77  H46 UNL     1      -9.494   0.465  -1.652  1.00  0.00           H  
HETATM   78  H47 UNL     1     -10.275  -1.099  -1.278  1.00  0.00           H  
HETATM   79  H48 UNL     1     -11.171   0.427  -1.107  1.00  0.00           H  
HETATM   80  H49 UNL     1      -8.909  -0.873   2.053  1.00  0.00           H  
HETATM   81  H50 UNL     1     -10.162  -1.889   1.173  1.00  0.00           H  
HETATM   82  H51 UNL     1      -7.944  -2.734   0.835  1.00  0.00           H  
HETATM   83  H52 UNL     1      -8.611  -2.195  -0.700  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   23   24
CONECT   24   25   31   69
CONECT   25   26   70   71
CONECT   26   27   72   73
CONECT   27   28   29   30
CONECT   28   74   75   76
CONECT   29   77   78   79
CONECT   30   31   80   81
CONECT   31   82   83
END
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SMILES for HMDB0256342 (Perifosine)

CCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC1
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INCHI for HMDB0256342 (Perifosine)

InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
KRX-0401ChEBI
Octadecyl-(1,1-dimethyl-4-piperidylio)phosphateMeSH
Chemical FormulaC25H52NO4P
Average Molecular Weight461.668
Monoisotopic Molecular Weight461.363396156
IUPAC Name1,1-dimethyl-4-{[(octadecyloxy)phosphinato]oxy}piperidin-1-ium
Traditional Nameperifosine
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC1
InChI Identifier
InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3
InChI KeySZFPYBIJACMNJV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentDialkyl phosphates
Alternative Parents
Substituents
  • Dialkyl phosphate
  • Piperidine
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Organoheterocyclic compound
  • Azacycle
  • Amine
  • Organic salt
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP3.82ALOGPS
logP3.15ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area58.59 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity142.15 m³·mol⁻¹ChemAxon
Polarizability58.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+221.70630932474
DeepCCS[M-H]-217.68630932474
DeepCCS[M-2H]-254.22930932474
DeepCCS[M+Na]+230.52130932474
AllCCS[M+H]+232.732859911
AllCCS[M+H-H2O]+231.132859911
AllCCS[M+NH4]+234.132859911
AllCCS[M+Na]+234.532859911
AllCCS[M-H]-223.332859911
AllCCS[M+Na-2H]-225.132859911
AllCCS[M+HCOO]-227.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PerifosineCCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC13166.1Standard polar33892256
PerifosineCCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC12757.2Standard non polar33892256
PerifosineCCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC13231.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Perifosine GC-MS (Non-derivatized) - 70eV, Positivesplash10-06rb-8693100000-6e4b4f0a005ae24b10022021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Perifosine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perifosine 10V, Positive-QTOFsplash10-0ik9-2952300000-5012ab2d906df0a4f9032019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perifosine 20V, Positive-QTOFsplash10-0w29-3981000000-ef38a3dcef6384cb54462019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perifosine 40V, Positive-QTOFsplash10-0udl-9440000000-783bcc68241e47ef20932019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perifosine 10V, Negative-QTOFsplash10-03di-0003900000-3496d8434cbe1cabc1d22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perifosine 20V, Negative-QTOFsplash10-03gi-3039600000-59f5c081bfd5c5038e6c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Perifosine 40V, Negative-QTOFsplash10-003s-9001000000-283baa0ccdc0a0eef6262019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06641
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID130628
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPerifosine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID67272
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. 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. Probable phospholipid-transporting ATPase IC
General function:
Involved in ATP binding
Specific function:
May play a role in the transport of aminophospholipids from the outer to the inner leaflet of various membranes and the maintenance of asymmetric distribution of phospholipids in the canicular membrane. May have a role in transport of bile acids into the canaliculus, uptake of bile acids from intestinal contents into intestinal mucosa or both
Gene Name:
ATP8B1
Uniprot ID:
O43520
Molecular weight:
143694.1
Enzyme Details
2. 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