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Showing metabocard for Psychosine sulfate (HMDB0013046)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:12:15 UTC
Update Date2022-03-07 02:51:28 UTC
HMDB IDHMDB0013046
Secondary Accession Numbers
  • HMDB13046
Metabolite Identification
Common NamePsychosine sulfate
DescriptionPsychosine sulfate belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported. Based on a literature review very few articles have been published on Psychosine sulfate.
Structure
Data?1582753086
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013046 (Psychosine sulfate)


  Mrv0541 02251208152D          

 36 36  0  0  1  0            999 V2000
   15.6998  -19.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873  -18.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -17.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873  -16.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -16.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873  -15.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -14.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873  -14.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -13.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873  -12.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873  -11.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -10.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873   -9.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998   -9.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873   -8.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6998   -7.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4623   -8.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0498   -7.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0498   -9.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2248   -9.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123   -9.7615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2248  -10.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123  -11.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2248  -11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123  -12.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2248  -13.3339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5103  -13.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9393  -12.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373  -14.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9873  -11.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748  -11.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748  -10.4760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7498  -10.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9873   -9.7615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5748   -9.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  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
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 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
Download

3D MOL for HMDB0013046 (Psychosine sulfate)

HMDB0013046
     RDKit          3D
Psychosine sulfate
 83 83  0  0  0  0  0  0  0  0999 V2000
   10.2157    2.8851   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    1.5021   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3263    0.6243   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596   -0.7473    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348   -1.7341    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   -1.3109    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -2.3396    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -1.9979    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -0.6992    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -0.3056    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -1.3084    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -0.8871    2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    0.4104    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    0.5257    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -0.3662   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    0.0283   -2.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2402   -0.4566   -3.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.4906   -2.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4696   -1.9388   -2.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    0.0101   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543   -0.4528   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529    0.0167   -0.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5762    0.8625   -1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5856    1.0806   -0.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3258    2.3591   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2935    2.4627    0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2052    3.8528    0.5292 S   0  0  0  0  0  6  0  0  0  0  0  0
  -10.0327    4.7478    1.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6689    3.5291    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7703    4.6611   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4996   -0.1367   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6672    0.0203    0.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029   -1.3309    0.1113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9625   -2.3442   -0.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428   -1.0920    0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9769   -0.9180    1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6623    3.4083    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1203    3.4527   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5024    2.7711   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7310    1.5801    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030    1.0935   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    1.0941    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381    0.6551   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312   -0.6880    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5021   -1.1249   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792   -1.8851   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8662   -2.7026    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197   -0.3247    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -1.2301    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256   -3.3454    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580   -2.3835   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -1.8875    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -2.8310    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850    0.1350    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -0.6602   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -0.1911    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.6896    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -2.3355    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023   -1.3273    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -0.7658    3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -1.7322    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    1.1781    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    0.7979    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    1.5450   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -1.3791   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.1512   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -1.2955   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.1493   -3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -2.3518   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -2.2989   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.3917   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    1.1178   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    0.6751    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1567    1.0600    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8935    2.3146   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250    3.1928   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0977    5.3496   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7578   -0.1909   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4135    0.2774   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1224   -1.7160    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359   -3.2155   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101   -2.0382    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277   -1.8188    2.1013 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  2  0
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 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 27 30  1  0
 24 31  1  0
 31 32  1  0
 31 33  1  0
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 33 35  1  0
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 35 22  1  0
  1 37  1  0
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  2 40  1  0
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  7 51  1  0
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  8 53  1  0
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 11 58  1  0
 11 59  1  0
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 22 73  1  1
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 25 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  1
 34 81  1  0
 35 82  1  6
 36 83  1  0
M  END
Download

3D SDF for HMDB0013046 (Psychosine sulfate)


  Mrv0541 02251208152D          

 36 36  0  0  1  0            999 V2000
   15.6998  -19.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873  -18.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -17.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873  -16.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -16.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873  -15.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -14.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873  -14.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -13.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873  -12.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873  -11.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -10.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873   -9.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998   -9.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2873   -8.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6998   -7.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4623   -8.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0498   -7.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0498   -9.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2248   -9.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123   -9.7615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2248  -10.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123  -11.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2248  -11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123  -12.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2248  -13.3339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5103  -13.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9393  -12.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373  -14.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9873  -11.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748  -11.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748  -10.4760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7498  -10.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9873   -9.7615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5748   -9.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 31  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
 27 29  2  0  0  0  0
 27 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0013046

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20-,21?,22+,23-,24-/m0/s1

> <INCHI_KEY>
UIEYIJKBVSNMMH-BHEXUNOXSA-N

> <FORMULA>
C24H47NO10S

> <MOLECULAR_WEIGHT>
541.696

> <EXACT_MASS>
541.292067419

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.34035839866184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,4R,5S,6S)-6-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.8412105327983717

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20801154571436

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9125406784438166

> <JCHEM_PKA_STRONGEST_BASIC>
9.121807002898175

> <JCHEM_POLAR_SURFACE_AREA>
188.99999999999997

> <JCHEM_REFRACTIVITY>
134.2971

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4R,5S,6S)-6-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013046 (Psychosine sulfate)

HMDB0013046
     RDKit          3D
Psychosine sulfate
 83 83  0  0  0  0  0  0  0  0999 V2000
   10.2157    2.8851   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    1.5021   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3263    0.6243   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596   -0.7473    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348   -1.7341    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   -1.3109    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -2.3396    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -1.9979    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -0.6992    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -0.3056    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -1.3084    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -0.8871    2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    0.4104    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    0.5257    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -0.3662   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119    0.0283   -2.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2402   -0.4566   -3.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.4906   -2.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4696   -1.9388   -2.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    0.0101   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543   -0.4528   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529    0.0167   -0.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5762    0.8625   -1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5856    1.0806   -0.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3258    2.3591   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2935    2.4627    0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2052    3.8528    0.5292 S   0  0  0  0  0  6  0  0  0  0  0  0
  -10.0327    4.7478    1.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6689    3.5291    0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7703    4.6611   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4996   -0.1367   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6672    0.0203    0.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029   -1.3309    0.1113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9625   -2.3442   -0.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428   -1.0920    0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9769   -0.9180    1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6623    3.4083    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1203    3.4527   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5024    2.7711   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7310    1.5801    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030    1.0935   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    1.0941    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381    0.6551   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312   -0.6880    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5021   -1.1249   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792   -1.8851   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8662   -2.7026    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197   -0.3247    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -1.2301    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256   -3.3454    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580   -2.3835   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -1.8875    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -2.8310    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850    0.1350    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360   -0.6602   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -0.1911    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.6896    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -2.3355    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023   -1.3273    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -0.7658    3.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -1.7322    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    1.1781    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    0.7979    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    1.5450   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -1.3791   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.1512   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -1.2955   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.1493   -3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -2.3518   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -2.2989   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.3917   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    1.1178   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    0.6751    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1567    1.0600    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8935    2.3146   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250    3.1928   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0977    5.3496   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7578   -0.1909   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4135    0.2774   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1224   -1.7160    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359   -3.2155   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101   -2.0382    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277   -1.8188    2.1013 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  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 24 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  1
 17 67  1  0
 18 68  1  6
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 22 73  1  1
 24 74  1  1
 25 75  1  0
 25 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  1
 34 81  1  0
 35 82  1  6
 36 83  1  0
M  END
Download

PDB for HMDB0013046 (Psychosine sulfate)

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      29.306 -35.559   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.536 -34.226   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.306 -32.892   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.536 -31.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.306 -30.225   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.536 -28.891   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.306 -27.557   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.536 -26.224   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.306 -24.890   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.536 -23.556   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.306 -22.222   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.536 -20.889   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.306 -19.555   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.536 -18.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.306 -16.888   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.536 -15.554   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      29.306 -14.220   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      26.996 -15.554   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      26.226 -14.220   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      26.226 -16.888   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.686 -16.888   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      23.916 -18.221   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.686 -19.555   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.916 -20.889   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.686 -22.222   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.916 -23.556   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0      24.686 -24.890   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0      23.353 -25.660   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      26.020 -24.120   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      25.456 -26.224   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      22.376 -20.889   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      21.606 -22.222   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      21.606 -19.555   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.066 -19.555   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      22.376 -18.221   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.606 -16.888   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   24   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   22   33   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END
Download

3D PDB for HMDB0013046 (Psychosine sulfate)

COMPND    HMDB0013046
HETATM    1  C1  UNL     1      10.216   2.885  -0.528  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.546   1.502  -0.034  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.326   0.624  -0.274  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.660  -0.747   0.219  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.535  -1.734   0.044  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.287  -1.311   0.791  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.206  -2.340   0.573  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.928  -1.998   1.297  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.365  -0.699   0.847  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.080  -0.306   1.528  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.965  -1.308   1.305  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.703  -0.887   2.004  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.116   0.410   1.566  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.407   0.526   0.218  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.528  -0.366  -0.729  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.112   0.028  -2.064  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.240  -0.457  -3.034  1.00  0.00           O  
HETATM   18  C17 UNL     1      -2.500  -0.491  -2.264  1.00  0.00           C  
HETATM   19  N1  UNL     1      -2.470  -1.939  -2.190  1.00  0.00           N  
HETATM   20  C18 UNL     1      -3.476   0.010  -1.244  1.00  0.00           C  
HETATM   21  O2  UNL     1      -4.754  -0.453  -1.433  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.653   0.017  -0.478  1.00  0.00           C  
HETATM   23  O3  UNL     1      -6.576   0.862  -1.075  1.00  0.00           O  
HETATM   24  C20 UNL     1      -7.586   1.081  -0.125  1.00  0.00           C  
HETATM   25  C21 UNL     1      -8.326   2.359  -0.348  1.00  0.00           C  
HETATM   26  O4  UNL     1      -9.293   2.463   0.650  1.00  0.00           O  
HETATM   27  S1  UNL     1     -10.205   3.853   0.529  1.00  0.00           S  
HETATM   28  O5  UNL     1     -10.033   4.748   1.723  1.00  0.00           O  
HETATM   29  O6  UNL     1     -11.669   3.529   0.408  1.00  0.00           O  
HETATM   30  O7  UNL     1      -9.770   4.661  -0.901  1.00  0.00           O  
HETATM   31  C22 UNL     1      -8.500  -0.137  -0.261  1.00  0.00           C  
HETATM   32  O8  UNL     1      -9.667   0.020   0.481  1.00  0.00           O  
HETATM   33  C23 UNL     1      -7.703  -1.331   0.111  1.00  0.00           C  
HETATM   34  O9  UNL     1      -7.963  -2.344  -0.812  1.00  0.00           O  
HETATM   35  C24 UNL     1      -6.243  -1.092   0.308  1.00  0.00           C  
HETATM   36  O10 UNL     1      -5.977  -0.918   1.682  1.00  0.00           O  
HETATM   37  H1  UNL     1       9.662   3.408   0.288  1.00  0.00           H  
HETATM   38  H2  UNL     1      11.120   3.453  -0.823  1.00  0.00           H  
HETATM   39  H3  UNL     1       9.502   2.771  -1.381  1.00  0.00           H  
HETATM   40  H4  UNL     1      10.731   1.580   1.069  1.00  0.00           H  
HETATM   41  H5  UNL     1      11.403   1.093  -0.587  1.00  0.00           H  
HETATM   42  H6  UNL     1       8.495   1.094   0.301  1.00  0.00           H  
HETATM   43  H7  UNL     1       9.138   0.655  -1.374  1.00  0.00           H  
HETATM   44  H8  UNL     1      10.031  -0.688   1.241  1.00  0.00           H  
HETATM   45  H9  UNL     1      10.502  -1.125  -0.423  1.00  0.00           H  
HETATM   46  H10 UNL     1       8.279  -1.885  -1.021  1.00  0.00           H  
HETATM   47  H11 UNL     1       8.866  -2.703   0.468  1.00  0.00           H  
HETATM   48  H12 UNL     1       6.920  -0.325   0.449  1.00  0.00           H  
HETATM   49  H13 UNL     1       7.475  -1.230   1.880  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.526  -3.345   0.928  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.958  -2.384  -0.509  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.234  -1.888   2.382  1.00  0.00           H  
HETATM   53  H17 UNL     1       4.212  -2.831   1.305  1.00  0.00           H  
HETATM   54  H18 UNL     1       5.085   0.135   1.096  1.00  0.00           H  
HETATM   55  H19 UNL     1       4.236  -0.660  -0.252  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.203  -0.191   2.621  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.812   0.690   1.122  1.00  0.00           H  
HETATM   58  H22 UNL     1       2.276  -2.336   1.584  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.802  -1.327   0.222  1.00  0.00           H  
HETATM   60  H24 UNL     1       0.890  -0.766   3.121  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.028  -1.732   1.942  1.00  0.00           H  
HETATM   62  H26 UNL     1       0.951   1.178   1.663  1.00  0.00           H  
HETATM   63  H27 UNL     1      -0.627   0.798   2.330  1.00  0.00           H  
HETATM   64  H28 UNL     1      -0.769   1.545  -0.064  1.00  0.00           H  
HETATM   65  H29 UNL     1      -0.245  -1.379  -0.563  1.00  0.00           H  
HETATM   66  H30 UNL     1      -1.074   1.151  -2.166  1.00  0.00           H  
HETATM   67  H31 UNL     1       0.195  -1.296  -2.773  1.00  0.00           H  
HETATM   68  H32 UNL     1      -2.809  -0.149  -3.290  1.00  0.00           H  
HETATM   69  H33 UNL     1      -3.363  -2.352  -1.907  1.00  0.00           H  
HETATM   70  H34 UNL     1      -1.623  -2.299  -1.740  1.00  0.00           H  
HETATM   71  H35 UNL     1      -3.130  -0.392  -0.247  1.00  0.00           H  
HETATM   72  H36 UNL     1      -3.436   1.118  -1.134  1.00  0.00           H  
HETATM   73  H37 UNL     1      -5.045   0.675   0.210  1.00  0.00           H  
HETATM   74  H38 UNL     1      -7.157   1.060   0.884  1.00  0.00           H  
HETATM   75  H39 UNL     1      -8.893   2.315  -1.315  1.00  0.00           H  
HETATM   76  H40 UNL     1      -7.625   3.193  -0.310  1.00  0.00           H  
HETATM   77  H41 UNL     1      -9.098   5.350  -0.655  1.00  0.00           H  
HETATM   78  H42 UNL     1      -8.758  -0.191  -1.338  1.00  0.00           H  
HETATM   79  H43 UNL     1     -10.413   0.277  -0.142  1.00  0.00           H  
HETATM   80  H44 UNL     1      -8.122  -1.716   1.089  1.00  0.00           H  
HETATM   81  H45 UNL     1      -7.736  -3.216  -0.366  1.00  0.00           H  
HETATM   82  H46 UNL     1      -5.710  -2.038   0.038  1.00  0.00           H  
HETATM   83  H47 UNL     1      -6.128  -1.819   2.101  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14   62   63
CONECT   14   15   15   64
CONECT   15   16   65
CONECT   16   17   18   66
CONECT   17   67
CONECT   18   19   20   68
CONECT   19   69   70
CONECT   20   21   71   72
CONECT   21   22
CONECT   22   23   35   73
CONECT   23   24
CONECT   24   25   31   74
CONECT   25   26   75   76
CONECT   26   27
CONECT   27   28   28   29   29
CONECT   27   30
CONECT   30   77
CONECT   31   32   33   78
CONECT   32   79
CONECT   33   34   35   80
CONECT   34   81
CONECT   35   36   82
CONECT   36   83
END
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SMILES for HMDB0013046 (Psychosine sulfate)

CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O
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INCHI for HMDB0013046 (Psychosine sulfate)

InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20-,21?,22+,23-,24-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Psychosine sulfuric acidGenerator
Psychosine sulphateGenerator
Psychosine sulphuric acidGenerator
{[(2S,4R,5S,6S)-6-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonateGenerator
{[(2S,4R,5S,6S)-6-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulphonateGenerator
{[(2S,4R,5S,6S)-6-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulphonic acidGenerator
Chemical FormulaC24H47NO10S
Average Molecular Weight541.696
Monoisotopic Molecular Weight541.292067419
IUPAC Name{[(2S,4R,5S,6S)-6-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonic acid
Traditional Name[(2S,4R,5S,6S)-6-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxysulfonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20-,21?,22+,23-,24-/m0/s1
InChI KeyUIEYIJKBVSNMMH-BHEXUNOXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassGlycosphingolipids
Direct ParentGlycosphingolipids
Alternative Parents
Substituents
  • Glycosphingolipid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide sulfate
  • Monosaccharide
  • Oxane
  • Sulfuric acid monoester
  • Sulfate-ester
  • Fatty acyl
  • Alkyl sulfate
  • Sulfuric acid ester
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Oxacycle
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP1.69ALOGPS
logP1.84ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)9.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area189 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity134.3 m³·mol⁻¹ChemAxon
Polarizability59.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+232.16831661259
DarkChem[M-H]-231.10431661259
DeepCCS[M+H]+212.80330932474
DeepCCS[M-H]-210.97830932474
DeepCCS[M-2H]-244.21830932474
DeepCCS[M+Na]+218.40930932474
AllCCS[M+H]+234.932859911
AllCCS[M+H-H2O]+233.632859911
AllCCS[M+NH4]+236.132859911
AllCCS[M+Na]+236.432859911
AllCCS[M-H]-227.732859911
AllCCS[M+Na-2H]-230.532859911
AllCCS[M+HCOO]-233.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Psychosine sulfateCCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O5597.8Standard polar33892256
Psychosine sulfateCCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O3942.6Standard non polar33892256
Psychosine sulfateCCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(O)(=O)=O)C(O)[C@@H](O)[C@@H]1O4188.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Psychosine sulfate,1TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O3989.9Semi standard non polar33892256
Psychosine sulfate,1TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O3943.9Semi standard non polar33892256
Psychosine sulfate,1TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O3936.5Semi standard non polar33892256
Psychosine sulfate,1TMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C3911.6Semi standard non polar33892256
Psychosine sulfate,1TMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O4026.3Semi standard non polar33892256
Psychosine sulfate,1TMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O)N[Si](C)(C)C4042.9Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O3940.4Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #10CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3866.6Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #11CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O3971.9Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #12CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O)N[Si](C)(C)C3984.3Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #13CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C3947.8Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #14CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C)N[Si](C)(C)C3941.6Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #15CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O)N[Si](C)(C)C4051.9Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #16CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O)N([Si](C)(C)C)[Si](C)(C)C4170.2Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O3946.8Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C3917.1Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O4019.2Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O)N[Si](C)(C)C3998.7Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3890.0Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #7CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3841.7Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #8CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O3967.0Semi standard non polar33892256
Psychosine sulfate,2TMS,isomer #9CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O)N[Si](C)(C)C3967.5Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3911.5Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #10CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O)N[Si](C)(C)C4015.8Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #11CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O)N([Si](C)(C)C)[Si](C)(C)C4127.0Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #12CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3825.7Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #13CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3943.7Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #14CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)N[Si](C)(C)C3932.5Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #15CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3920.2Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #16CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)N[Si](C)(C)C3909.1Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #17CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O)N[Si](C)(C)C3992.5Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #18CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O)N([Si](C)(C)C)[Si](C)(C)C4099.6Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #19CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3931.2Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3878.3Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #20CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)N[Si](C)(C)C3924.6Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #21CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O)N[Si](C)(C)C4010.3Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #22CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O)N([Si](C)(C)C)[Si](C)(C)C4124.0Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #23CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C)N[Si](C)(C)C3980.5Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #24CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4086.4Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #25CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O)N([Si](C)(C)C)[Si](C)(C)C4181.7Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O3982.9Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O)N[Si](C)(C)C3951.0Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3898.3Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O4004.3Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #7CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O)N[Si](C)(C)C3976.9Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #8CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C3964.4Semi standard non polar33892256
Psychosine sulfate,3TMS,isomer #9CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C)N[Si](C)(C)C3941.9Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3870.0Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #10CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O)N[Si](C)(C)C4024.8Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #11CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O)N([Si](C)(C)C)[Si](C)(C)C4117.6Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #12CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C)N[Si](C)(C)C3993.9Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #13CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4092.2Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #14CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O)N([Si](C)(C)C)[Si](C)(C)C4162.3Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #15CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3917.6Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #16CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)N[Si](C)(C)C3900.7Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #17CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)N[Si](C)(C)C3980.7Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #18CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)N([Si](C)(C)C)[Si](C)(C)C4088.4Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #19CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)N[Si](C)(C)C3974.4Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O3970.8Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #20CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4063.5Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #21CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O)N([Si](C)(C)C)[Si](C)(C)C4144.4Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #22CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)N[Si](C)(C)C3981.9Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #23CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4085.5Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #24CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O)N([Si](C)(C)C)[Si](C)(C)C4166.7Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #25CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4139.4Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)N[Si](C)(C)C3941.8Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C3953.3Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)N[Si](C)(C)C3926.1Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O)N[Si](C)(C)C4005.0Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #7CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C)[C@@H](O)[C@@H]1O)N([Si](C)(C)C)[Si](C)(C)C4097.5Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #8CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3963.5Semi standard non polar33892256
Psychosine sulfate,4TMS,isomer #9CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)N[Si](C)(C)C3939.9Semi standard non polar33892256
Psychosine sulfate,1TBDMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O4170.7Semi standard non polar33892256
Psychosine sulfate,1TBDMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4140.6Semi standard non polar33892256
Psychosine sulfate,1TBDMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4111.9Semi standard non polar33892256
Psychosine sulfate,1TBDMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4104.9Semi standard non polar33892256
Psychosine sulfate,1TBDMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)[C@@H]1O4181.2Semi standard non polar33892256
Psychosine sulfate,1TBDMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O)N[Si](C)(C)C(C)(C)C4231.5Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4319.2Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #10CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4246.8Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #11CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4327.4Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #12CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)N[Si](C)(C)C(C)(C)C4340.7Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #13CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4321.8Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #14CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C4323.7Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #15CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)[C@@H]1O)N[Si](C)(C)C(C)(C)C4411.4Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #16CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4530.9Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4310.8Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4298.0Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)[C@@H]1O4393.0Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O)N[Si](C)(C)C(C)(C)C4361.0Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4265.1Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #7CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4241.0Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #8CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4345.0Semi standard non polar33892256
Psychosine sulfate,2TBDMS,isomer #9CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)N[Si](C)(C)C(C)(C)C4346.7Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #1CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4457.6Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #10CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)[C@@H]1O)N[Si](C)(C)C(C)(C)C4576.3Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #11CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4739.6Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #12CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4439.8Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #13CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4498.1Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #14CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)N[Si](C)(C)C(C)(C)C4488.8Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #15CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4491.7Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #16CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C4473.7Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #17CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)N[Si](C)(C)C(C)(C)C4552.8Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #18CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4701.5Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #19CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4495.5Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #2CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4445.3Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #20CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C4487.7Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #21CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)N[Si](C)(C)C(C)(C)C4547.8Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #22CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4699.8Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #23CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C4541.6Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #24CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4690.2Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #25CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)[C@@H]1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4767.0Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #3CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O4536.3Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #4CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)N[Si](C)(C)C(C)(C)C4509.5Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #5CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C4458.7Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #6CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O4527.6Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #7CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)N[Si](C)(C)C(C)(C)C4507.8Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #8CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[C@H]1O[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C4522.6Semi standard non polar33892256
Psychosine sulfate,3TBDMS,isomer #9CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[C@H]1O[C@@H](COS(=O)(=O)O)C(O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C4502.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (2 TMS) - 70eV, Positivesplash10-01bj-5977507000-e8a82b91dd9a1962fcc72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Psychosine sulfate GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psychosine sulfate 10V, Positive-QTOFsplash10-00dl-0040090000-03e37828d4c518b8432d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psychosine sulfate 20V, Positive-QTOFsplash10-001i-1191420000-3a6534059248b223dfbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psychosine sulfate 40V, Positive-QTOFsplash10-0089-3960000000-d645a710451883a88fc62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psychosine sulfate 10V, Negative-QTOFsplash10-0006-1171090000-156e1aef666dcd5c64d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psychosine sulfate 20V, Negative-QTOFsplash10-006w-4191010000-7903c74b31faba9249372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psychosine sulfate 40V, Negative-QTOFsplash10-0k9w-9630000000-5fc6af7026e234648a4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psychosine sulfate 10V, Negative-QTOFsplash10-0006-1010090000-df793b1112254f2a29c72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psychosine sulfate 20V, Negative-QTOFsplash10-0007-6191070000-34e008067031abd4f5322021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psychosine sulfate 40V, Negative-QTOFsplash10-0002-9120000000-905ef896c4abee85740c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psychosine sulfate 10V, Positive-QTOFsplash10-006x-0041090000-b030b07e84ca226b6fdc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psychosine sulfate 20V, Positive-QTOFsplash10-01q9-2291210000-17612b1f2f7570f7d0922021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Psychosine sulfate 40V, Positive-QTOFsplash10-0536-9220000000-f3a1586ef215af7386e82021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029269
KNApSAcK IDNot Available
Chemspider ID35032564
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481594
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDC02744
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  7. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.