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Showing metabocard for Mannosyl-diinositol-phosphorylceramide (HMDB0012256)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (59) Show 59 proteinsXML
enzymes (59) Show 59 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:21:51 UTC
Update Date2022-03-07 02:51:22 UTC
HMDB IDHMDB0012256
Secondary Accession Numbers
  • HMDB12256
Metabolite Identification
Common NameMannosyl-diinositol-phosphorylceramide
DescriptionMannosyl-diinositol-phosphorylceramide, also known as mannose-(inositol phosphate)2-ceramide or MIP2C, belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group. Mannosyl-diinositol-phosphorylceramide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1582753034
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012256 (Mannosyl-diinositol-phosphorylceramide)


  Mrv0541 02241203532D          

 91 93  0  0  0  0            999 V2000
   15.0514   -4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514   -3.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659   -4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660   -3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4804   -4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4804   -3.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659   -5.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1949   -4.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1949   -3.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660   -2.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3370   -3.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7658  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4803  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1948  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9093  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6238  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3382  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0527  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7672  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4816  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1961  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9106  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6251  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3396  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0540  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7685  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3369  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514  -10.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7658  -11.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6224  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3369  -13.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514  -13.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514  -14.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7658  -13.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4803  -13.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1948  -13.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9092  -13.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6238  -13.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3382  -13.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0527  -13.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7672  -13.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4816  -13.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1961  -13.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9106  -13.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6250  -13.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3396  -13.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0540  -13.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7685  -13.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4830  -13.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1975  -13.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9119  -13.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6265  -13.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3409  -13.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0554  -13.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9080  -12.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935  -11.7866    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7645   -9.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4790   -8.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080  -10.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4790   -8.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0501   -8.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0500  -10.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935   -7.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3370   -5.5991    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5119   -5.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3370   -4.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1620   -5.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0012256 (Mannosyl-diinositol-phosphorylceramide)

HMDB0012256
     RDKit          3D
Mannosyl-diinositol-phosphorylceramide
212214  0  0  0  0  0  0  0  0999 V2000
   -6.9547    2.8062   -6.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889    2.1750   -7.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602    3.2385   -7.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    2.7424   -8.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    2.1632   -6.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    1.6284   -6.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    0.9366   -5.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    1.5574   -4.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    2.0204   -3.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    2.6122   -2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    1.5574   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    2.1239   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    0.9684    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    1.3697    1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.1813    2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -0.9217    2.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -2.0431    3.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -3.1476    3.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -4.3208    4.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -5.3844    4.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -4.8672    4.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -4.3741    5.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -3.7521    5.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972   -4.7047    4.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3808   -4.2366    4.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1454   -3.8017    5.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4851   -3.3613    3.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5401   -2.7754    3.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756   -3.2262    2.4892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -2.4765    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -2.9368    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311   -4.2715    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360   -4.6796   -0.7309 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.5456   -4.0711   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -6.3593   -0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -4.2864   -2.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -4.2696   -2.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -5.3694   -3.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -6.5684   -3.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -5.4310   -3.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -6.3308   -2.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -4.0915   -3.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943   -3.6779   -2.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -3.2632   -2.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -1.8710   -2.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -1.3897   -1.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -1.4885   -3.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.7552   -4.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -1.8879   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440   -0.9686    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.2821    1.1676 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8110   -1.2245    1.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    1.1367    0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850    0.1626    2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491    0.1135    3.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    1.4094    4.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    2.4241    3.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
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 72178  1  0
 73179  1  0
 74180  1  0
 75181  1  0
 76182  1  0
 77183  1  0
 78184  1  0
 78185  1  0
 79186  1  0
 79187  1  0
 80188  1  0
 80189  1  0
 81190  1  0
 81191  1  0
 82192  1  0
 82193  1  0
 83194  1  0
 83195  1  0
 84196  1  0
 84197  1  0
 85198  1  0
 85199  1  0
 86200  1  0
 86201  1  0
 87202  1  0
 87203  1  0
 88204  1  0
 88205  1  0
 89206  1  0
 89207  1  0
 90208  1  0
 90209  1  0
 91210  1  0
 91211  1  0
 91212  1  0
M  END
Download

3D SDF for HMDB0012256 (Mannosyl-diinositol-phosphorylceramide)


  Mrv0541 02241203532D          

 91 93  0  0  0  0            999 V2000
   15.0514   -4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514   -3.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659   -4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660   -3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4804   -4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4804   -3.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659   -5.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1949   -4.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1949   -3.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660   -2.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3370   -3.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7658  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4803  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1948  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9093  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6238  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3382  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0527  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7672  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4816  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1961  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9106  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6251  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3396  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0540  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7685  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3369  -12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514  -10.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7658  -11.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6224  -11.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3369  -13.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514  -13.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514  -14.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7658  -13.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4803  -13.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1948  -13.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9092  -13.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6238  -13.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3382  -13.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0527  -13.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7672  -13.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4816  -13.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1961  -13.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9106  -13.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6250  -13.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3396  -13.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0540  -13.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7685  -13.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4830  -13.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1975  -13.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9119  -13.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6265  -13.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3409  -13.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0554  -13.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7699  -13.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4844  -13.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1988  -13.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9133  -13.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7547  -13.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080  -12.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935  -11.7866    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6060  -11.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4790  -11.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7809  -12.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4790  -10.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645  -10.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935  -10.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   -9.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935   -9.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4790   -8.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080  -10.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8769   -9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4790   -8.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0501   -8.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0500  -10.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935   -7.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1935   -6.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080   -8.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080   -6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6224   -7.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225   -6.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080   -8.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3370   -8.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3370   -6.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9080   -5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6225   -5.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3370   -5.5991    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5119   -5.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3370   -4.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1620   -5.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
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 31 28  1  0  0  0  0
 32 28  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
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 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
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 55 54  1  0  0  0  0
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 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
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 61 31  1  0  0  0  0
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 72 68  1  0  0  0  0
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 80 78  1  0  0  0  0
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 89 88  2  0  0  0  0
 90 88  1  0  0  0  0
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 85 88  1  0  0  0  0
  1 90  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012256

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(O)(=O)OC1C(O)C(O)C(OC2OC(CO)C(OP(O)(=O)OC3C(O)C(O)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(66)61(79)63-41(45(67)42(65)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-84-90(80,81)88-60-53(75)51(73)58(52(74)54(60)76)86-62-56(78)55(77)57(44(39-64)85-62)87-91(82,83)89-59-49(71)47(69)46(68)48(70)50(59)72/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)

> <INCHI_KEY>
CPMOABJYWXUZCM-UHFFFAOYSA-N

> <FORMULA>
C62H121NO26P2

> <MOLECULAR_WEIGHT>
1358.5628

> <EXACT_MASS>
1357.765206073

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
151.88231435160947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}[(4-{[3,4-dihydroxy-5-({hydroxy[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphoryl}oxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxycyclohexyl)oxy]phosphinic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
5.782175033000004

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.111784363813552

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5071523379881606

> <JCHEM_PKA_STRONGEST_BASIC>
-3.666899846392403

> <JCHEM_POLAR_SURFACE_AREA>
462.53000000000014

> <JCHEM_REFRACTIVITY>
331.8278999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy({4-[(3,4-dihydroxy-5-{[hydroxy(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-2,3,5,6-tetrahydroxycyclohexyl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012256 (Mannosyl-diinositol-phosphorylceramide)

HMDB0012256
     RDKit          3D
Mannosyl-diinositol-phosphorylceramide
212214  0  0  0  0  0  0  0  0999 V2000
   -6.9547    2.8062   -6.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889    2.1750   -7.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602    3.2385   -7.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    2.7424   -8.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    2.1632   -6.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    1.6284   -6.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    0.9366   -5.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    1.5574   -4.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    2.0204   -3.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    2.6122   -2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    1.5574   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    2.1239   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    0.9684    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511    1.3697    1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.1813    2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -0.9217    2.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -2.0431    3.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -3.1476    3.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -4.3208    4.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -5.3844    4.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -4.8672    4.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -4.3741    5.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -3.7521    5.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972   -4.7047    4.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3808   -4.2366    4.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1454   -3.8017    5.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4851   -3.3613    3.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5401   -2.7754    3.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3756   -3.2262    2.4892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -2.4765    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -2.9368    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0012256 (Mannosyl-diinositol-phosphorylceramide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      28.096  -8.142   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.096  -6.602   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.430  -8.912   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.430  -5.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.763  -8.142   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.763  -6.602   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      29.430 -10.452   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      32.097  -8.912   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      32.097  -5.832   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      29.430  -4.292   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      26.762  -5.831   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      29.429 -22.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.763 -22.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.097 -22.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.431 -22.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.764 -22.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.098 -22.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.432 -22.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.765 -22.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.099 -22.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.433 -22.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.766 -22.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.100 -22.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.434 -22.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.767 -22.002   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.101 -22.772   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.096 -22.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.762 -22.772   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      28.096 -20.462   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      29.429 -21.306   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      25.428 -22.002   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      26.762 -24.312   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      28.096 -25.082   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      28.096 -26.622   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      29.429 -24.312   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.763 -25.082   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.097 -24.312   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.431 -25.082   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.764 -24.312   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.098 -25.082   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.432 -24.312   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.765 -25.082   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.099 -24.312   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      41.433 -25.082   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.766 -24.312   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      44.100 -25.082   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.434 -24.312   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.767 -25.082   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      48.101 -24.313   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      49.435 -25.083   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      50.769 -24.313   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      52.102 -25.083   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      53.436 -24.313   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      54.770 -25.083   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      56.103 -24.313   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      57.437 -25.083   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      58.771 -24.313   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      60.104 -25.083   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      61.438 -24.314   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      29.409 -25.791   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      24.095 -22.772   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0      22.761 -22.002   0.000  0.00  0.00           P+0
HETATM   63  O   UNK     0      23.531 -20.668   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      21.427 -21.232   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      21.991 -23.335   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      21.427 -19.692   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      20.094 -18.922   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.761 -18.922   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      20.094 -17.382   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      22.761 -17.382   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      21.427 -16.612   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      24.095 -19.692   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      24.037 -16.955   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      21.427 -15.072   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      18.760 -16.612   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      18.760 -19.692   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      22.761 -14.302   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      22.761 -12.762   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      24.095 -15.072   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      24.095 -11.992   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      25.428 -14.302   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      25.429 -12.762   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      24.095 -15.907   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      26.762 -15.072   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      26.762 -11.992   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      24.095 -10.452   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      25.429  -9.682   0.000  0.00  0.00           O+0
HETATM   88  P   UNK     0      26.762 -10.452   0.000  0.00  0.00           P+0
HETATM   89  O   UNK     0      25.222 -10.452   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      26.762  -8.912   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      28.302 -10.452   0.000  0.00  0.00           O+0
CONECT    1    2    3   90                                                  
CONECT    2    1    4   11                                                  
CONECT    3    1    5    7                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    6    8                                                  
CONECT    6    4    5    9                                                  
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    4                                                            
CONECT   11    2                                                            
CONECT   12   13   27   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   12   28   29                                                  
CONECT   28   27   31   32                                                  
CONECT   29   27                                                            
CONECT   30   12                                                            
CONECT   31   28   61                                                       
CONECT   32   28   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   60                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   35                                                            
CONECT   61   31   62                                                       
CONECT   62   63   64   65   61                                             
CONECT   63   62                                                            
CONECT   64   62   66                                                       
CONECT   65   62                                                            
CONECT   66   67   68   64                                                  
CONECT   67   66   69   76                                                  
CONECT   68   66   70   72                                                  
CONECT   69   67   71   75                                                  
CONECT   70   68   71   73                                                  
CONECT   71   69   70   74                                                  
CONECT   72   68                                                            
CONECT   73   70                                                            
CONECT   74   71   77                                                       
CONECT   75   69                                                            
CONECT   76   67                                                            
CONECT   77   78   79   74                                                  
CONECT   78   77   80                                                       
CONECT   79   77   81   83                                                  
CONECT   80   78   82   86                                                  
CONECT   81   79   82   84                                                  
CONECT   82   80   81   85                                                  
CONECT   83   79                                                            
CONECT   84   81                                                            
CONECT   85   82   88                                                       
CONECT   86   80   87                                                       
CONECT   87   86                                                            
CONECT   88   89   90   91   85                                             
CONECT   89   88                                                            
CONECT   90   88    1                                                       
CONECT   91   88                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  186    0
END
Download

3D PDB for HMDB0012256 (Mannosyl-diinositol-phosphorylceramide)

COMPND    HMDB0012256
HETATM    1  C1  UNL     1      -6.955   2.806  -6.880  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.589   2.175  -7.174  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.660   3.239  -7.680  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.279   2.742  -8.019  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.674   2.163  -6.730  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.303   1.628  -6.978  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.696   0.937  -5.836  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.441   1.557  -4.530  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.561   2.020  -3.707  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.070   2.612  -2.382  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.393   1.557  -1.583  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.041   2.124  -0.213  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.649   0.968   0.560  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.051   1.370   1.934  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.588   0.181   2.718  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.588  -0.922   2.766  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.106  -2.043   3.677  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.110  -3.148   3.606  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.317  -4.321   4.506  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.743  -5.384   4.188  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.127  -4.867   4.261  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.660  -4.374   5.547  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.047  -3.752   5.396  1.00  0.00           C  
HETATM   24  C24 UNL     1      -4.997  -4.705   4.816  1.00  0.00           C  
HETATM   25  C25 UNL     1      -6.381  -4.237   4.526  1.00  0.00           C  
HETATM   26  O1  UNL     1      -7.145  -3.802   5.565  1.00  0.00           O  
HETATM   27  C26 UNL     1      -6.485  -3.361   3.314  1.00  0.00           C  
HETATM   28  O2  UNL     1      -7.540  -2.775   3.074  1.00  0.00           O  
HETATM   29  N1  UNL     1      -5.376  -3.226   2.489  1.00  0.00           N  
HETATM   30  C27 UNL     1      -5.181  -2.477   1.282  1.00  0.00           C  
HETATM   31  C28 UNL     1      -4.018  -2.937   0.475  1.00  0.00           C  
HETATM   32  O3  UNL     1      -4.131  -4.272   0.084  1.00  0.00           O  
HETATM   33  P1  UNL     1      -2.736  -4.680  -0.731  1.00  0.00           P  
HETATM   34  O4  UNL     1      -1.546  -4.071  -0.014  1.00  0.00           O  
HETATM   35  O5  UNL     1      -2.531  -6.359  -0.596  1.00  0.00           O  
HETATM   36  O6  UNL     1      -2.686  -4.286  -2.343  1.00  0.00           O  
HETATM   37  C29 UNL     1      -1.356  -4.270  -2.752  1.00  0.00           C  
HETATM   38  C30 UNL     1      -1.026  -5.369  -3.739  1.00  0.00           C  
HETATM   39  O7  UNL     1      -1.464  -6.568  -3.178  1.00  0.00           O  
HETATM   40  C31 UNL     1       0.510  -5.431  -3.782  1.00  0.00           C  
HETATM   41  O8  UNL     1       0.937  -6.331  -2.825  1.00  0.00           O  
HETATM   42  C32 UNL     1       1.143  -4.092  -3.720  1.00  0.00           C  
HETATM   43  O9  UNL     1       1.594  -3.678  -2.482  1.00  0.00           O  
HETATM   44  C33 UNL     1       2.942  -3.263  -2.500  1.00  0.00           C  
HETATM   45  O10 UNL     1       2.991  -1.871  -2.337  1.00  0.00           O  
HETATM   46  C34 UNL     1       4.220  -1.390  -1.958  1.00  0.00           C  
HETATM   47  C35 UNL     1       5.289  -1.489  -3.031  1.00  0.00           C  
HETATM   48  O11 UNL     1       4.922  -0.755  -4.167  1.00  0.00           O  
HETATM   49  C36 UNL     1       4.689  -1.888  -0.618  1.00  0.00           C  
HETATM   50  O12 UNL     1       4.344  -0.969   0.360  1.00  0.00           O  
HETATM   51  P2  UNL     1       5.636  -0.282   1.168  1.00  0.00           P  
HETATM   52  O13 UNL     1       6.811  -1.224   1.236  1.00  0.00           O  
HETATM   53  O14 UNL     1       6.154   1.137   0.371  1.00  0.00           O  
HETATM   54  O15 UNL     1       5.085   0.163   2.707  1.00  0.00           O  
HETATM   55  C37 UNL     1       6.049   0.113   3.679  1.00  0.00           C  
HETATM   56  C38 UNL     1       6.134   1.409   4.416  1.00  0.00           C  
HETATM   57  O16 UNL     1       5.765   2.424   3.504  1.00  0.00           O  
HETATM   58  C39 UNL     1       5.196   1.537   5.575  1.00  0.00           C  
HETATM   59  O17 UNL     1       3.909   1.908   5.170  1.00  0.00           O  
HETATM   60  C40 UNL     1       5.169   0.356   6.496  1.00  0.00           C  
HETATM   61  O18 UNL     1       5.295   0.672   7.836  1.00  0.00           O  
HETATM   62  C41 UNL     1       6.169  -0.686   6.023  1.00  0.00           C  
HETATM   63  O19 UNL     1       6.071  -1.782   6.860  1.00  0.00           O  
HETATM   64  C42 UNL     1       5.755  -1.055   4.615  1.00  0.00           C  
HETATM   65  O20 UNL     1       4.358  -1.271   4.650  1.00  0.00           O  
HETATM   66  C43 UNL     1       4.140  -3.259  -0.279  1.00  0.00           C  
HETATM   67  O21 UNL     1       3.044  -3.079   0.551  1.00  0.00           O  
HETATM   68  C44 UNL     1       3.805  -3.996  -1.542  1.00  0.00           C  
HETATM   69  O22 UNL     1       3.201  -5.205  -1.132  1.00  0.00           O  
HETATM   70  C45 UNL     1       0.155  -3.065  -4.276  1.00  0.00           C  
HETATM   71  O23 UNL     1       0.761  -1.844  -4.440  1.00  0.00           O  
HETATM   72  C46 UNL     1      -0.949  -2.910  -3.276  1.00  0.00           C  
HETATM   73  O24 UNL     1      -0.484  -2.113  -2.229  1.00  0.00           O  
HETATM   74  C47 UNL     1      -5.200  -0.979   1.511  1.00  0.00           C  
HETATM   75  O25 UNL     1      -6.535  -0.654   1.895  1.00  0.00           O  
HETATM   76  C48 UNL     1      -4.406  -0.588   2.737  1.00  0.00           C  
HETATM   77  O26 UNL     1      -3.060  -0.918   2.616  1.00  0.00           O  
HETATM   78  C49 UNL     1      -4.425   0.957   2.792  1.00  0.00           C  
HETATM   79  C50 UNL     1      -3.707   1.342   4.053  1.00  0.00           C  
HETATM   80  C51 UNL     1      -3.541   2.813   4.250  1.00  0.00           C  
HETATM   81  C52 UNL     1      -2.651   3.416   3.200  1.00  0.00           C  
HETATM   82  C53 UNL     1      -2.429   4.900   3.353  1.00  0.00           C  
HETATM   83  C54 UNL     1      -1.412   5.353   2.291  1.00  0.00           C  
HETATM   84  C55 UNL     1      -1.107   6.811   2.364  1.00  0.00           C  
HETATM   85  C56 UNL     1      -0.051   7.157   1.374  1.00  0.00           C  
HETATM   86  C57 UNL     1      -0.414   6.864  -0.061  1.00  0.00           C  
HETATM   87  C58 UNL     1       0.762   7.253  -0.944  1.00  0.00           C  
HETATM   88  C59 UNL     1       0.510   6.999  -2.400  1.00  0.00           C  
HETATM   89  C60 UNL     1       1.685   7.391  -3.264  1.00  0.00           C  
HETATM   90  C61 UNL     1       2.944   6.642  -2.927  1.00  0.00           C  
HETATM   91  C62 UNL     1       4.101   7.052  -3.806  1.00  0.00           C  
HETATM   92  H1  UNL     1      -6.847   3.876  -6.720  1.00  0.00           H  
HETATM   93  H2  UNL     1      -7.402   2.371  -5.942  1.00  0.00           H  
HETATM   94  H3  UNL     1      -7.622   2.509  -7.711  1.00  0.00           H  
HETATM   95  H4  UNL     1      -5.286   1.689  -6.241  1.00  0.00           H  
HETATM   96  H5  UNL     1      -5.719   1.342  -7.920  1.00  0.00           H  
HETATM   97  H6  UNL     1      -4.556   3.979  -6.841  1.00  0.00           H  
HETATM   98  H7  UNL     1      -5.141   3.727  -8.552  1.00  0.00           H  
HETATM   99  H8  UNL     1      -2.672   3.612  -8.330  1.00  0.00           H  
HETATM  100  H9  UNL     1      -3.292   1.970  -8.813  1.00  0.00           H  
HETATM  101  H10 UNL     1      -2.501   3.130  -6.140  1.00  0.00           H  
HETATM  102  H11 UNL     1      -3.294   1.439  -6.251  1.00  0.00           H  
HETATM  103  H12 UNL     1      -0.628   2.423  -7.425  1.00  0.00           H  
HETATM  104  H13 UNL     1      -1.416   0.862  -7.811  1.00  0.00           H  
HETATM  105  H14 UNL     1       0.292   0.476  -6.243  1.00  0.00           H  
HETATM  106  H15 UNL     1      -1.299  -0.031  -5.693  1.00  0.00           H  
HETATM  107  H16 UNL     1       0.093   0.743  -3.920  1.00  0.00           H  
HETATM  108  H17 UNL     1       0.395   2.334  -4.606  1.00  0.00           H  
HETATM  109  H18 UNL     1      -2.327   2.656  -4.137  1.00  0.00           H  
HETATM  110  H19 UNL     1      -2.139   1.078  -3.395  1.00  0.00           H  
HETATM  111  H20 UNL     1      -1.887   3.114  -1.838  1.00  0.00           H  
HETATM  112  H21 UNL     1      -0.365   3.444  -2.679  1.00  0.00           H  
HETATM  113  H22 UNL     1      -1.119   0.760  -1.359  1.00  0.00           H  
HETATM  114  H23 UNL     1       0.521   1.172  -2.098  1.00  0.00           H  
HETATM  115  H24 UNL     1      -0.878   2.526   0.240  1.00  0.00           H  
HETATM  116  H25 UNL     1       0.794   2.890  -0.433  1.00  0.00           H  
HETATM  117  H26 UNL     1       1.496   0.595  -0.022  1.00  0.00           H  
HETATM  118  H27 UNL     1      -0.184   0.213   0.638  1.00  0.00           H  
HETATM  119  H28 UNL     1       1.872   2.119   1.908  1.00  0.00           H  
HETATM  120  H29 UNL     1       0.195   1.836   2.434  1.00  0.00           H  
HETATM  121  H30 UNL     1       2.465  -0.201   2.154  1.00  0.00           H  
HETATM  122  H31 UNL     1       1.809   0.524   3.737  1.00  0.00           H  
HETATM  123  H32 UNL     1       0.359  -1.350   1.766  1.00  0.00           H  
HETATM  124  H33 UNL     1      -0.354  -0.520   3.172  1.00  0.00           H  
HETATM  125  H34 UNL     1       2.111  -2.352   3.284  1.00  0.00           H  
HETATM  126  H35 UNL     1       1.162  -1.634   4.708  1.00  0.00           H  
HETATM  127  H36 UNL     1      -0.880  -2.699   3.907  1.00  0.00           H  
HETATM  128  H37 UNL     1      -0.076  -3.485   2.540  1.00  0.00           H  
HETATM  129  H38 UNL     1       0.184  -4.041   5.568  1.00  0.00           H  
HETATM  130  H39 UNL     1       1.293  -4.813   4.361  1.00  0.00           H  
HETATM  131  H40 UNL     1      -0.545  -6.220   4.885  1.00  0.00           H  
HETATM  132  H41 UNL     1      -0.575  -5.767   3.163  1.00  0.00           H  
HETATM  133  H42 UNL     1      -2.271  -4.156   3.413  1.00  0.00           H  
HETATM  134  H43 UNL     1      -2.778  -5.754   3.956  1.00  0.00           H  
HETATM  135  H44 UNL     1      -2.701  -5.114   6.351  1.00  0.00           H  
HETATM  136  H45 UNL     1      -1.989  -3.551   5.905  1.00  0.00           H  
HETATM  137  H46 UNL     1      -3.955  -2.819   4.845  1.00  0.00           H  
HETATM  138  H47 UNL     1      -4.360  -3.563   6.473  1.00  0.00           H  
HETATM  139  H48 UNL     1      -5.137  -5.527   5.612  1.00  0.00           H  
HETATM  140  H49 UNL     1      -4.596  -5.309   3.959  1.00  0.00           H  
HETATM  141  H50 UNL     1      -6.921  -5.196   4.162  1.00  0.00           H  
HETATM  142  H51 UNL     1      -7.499  -4.520   6.139  1.00  0.00           H  
HETATM  143  H52 UNL     1      -4.499  -3.772   2.780  1.00  0.00           H  
HETATM  144  H53 UNL     1      -6.127  -2.637   0.683  1.00  0.00           H  
HETATM  145  H54 UNL     1      -3.083  -2.879   1.085  1.00  0.00           H  
HETATM  146  H55 UNL     1      -3.917  -2.365  -0.478  1.00  0.00           H  
HETATM  147  H56 UNL     1      -3.363  -6.813  -0.304  1.00  0.00           H  
HETATM  148  H57 UNL     1      -0.731  -4.478  -1.861  1.00  0.00           H  
HETATM  149  H58 UNL     1      -1.466  -5.228  -4.734  1.00  0.00           H  
HETATM  150  H59 UNL     1      -0.758  -7.254  -3.242  1.00  0.00           H  
HETATM  151  H60 UNL     1       0.740  -5.887  -4.774  1.00  0.00           H  
HETATM  152  H61 UNL     1       1.618  -6.956  -3.211  1.00  0.00           H  
HETATM  153  H62 UNL     1       2.032  -4.007  -4.414  1.00  0.00           H  
HETATM  154  H63 UNL     1       3.324  -3.429  -3.537  1.00  0.00           H  
HETATM  155  H64 UNL     1       4.065  -0.269  -1.838  1.00  0.00           H  
HETATM  156  H65 UNL     1       5.471  -2.513  -3.379  1.00  0.00           H  
HETATM  157  H66 UNL     1       6.199  -1.002  -2.616  1.00  0.00           H  
HETATM  158  H67 UNL     1       5.180   0.187  -3.991  1.00  0.00           H  
HETATM  159  H68 UNL     1       5.803  -1.940  -0.643  1.00  0.00           H  
HETATM  160  H69 UNL     1       6.682   1.644   1.042  1.00  0.00           H  
HETATM  161  H70 UNL     1       7.058  -0.121   3.252  1.00  0.00           H  
HETATM  162  H71 UNL     1       7.166   1.638   4.726  1.00  0.00           H  
HETATM  163  H72 UNL     1       4.787   2.461   3.403  1.00  0.00           H  
HETATM  164  H73 UNL     1       5.570   2.405   6.189  1.00  0.00           H  
HETATM  165  H74 UNL     1       3.277   1.363   5.686  1.00  0.00           H  
HETATM  166  H75 UNL     1       4.149  -0.125   6.398  1.00  0.00           H  
HETATM  167  H76 UNL     1       4.420   0.961   8.209  1.00  0.00           H  
HETATM  168  H77 UNL     1       7.196  -0.272   6.058  1.00  0.00           H  
HETATM  169  H78 UNL     1       5.940  -2.630   6.368  1.00  0.00           H  
HETATM  170  H79 UNL     1       6.275  -1.979   4.314  1.00  0.00           H  
HETATM  171  H80 UNL     1       4.198  -2.146   5.096  1.00  0.00           H  
HETATM  172  H81 UNL     1       4.927  -3.853   0.256  1.00  0.00           H  
HETATM  173  H82 UNL     1       2.406  -2.505   0.052  1.00  0.00           H  
HETATM  174  H83 UNL     1       4.772  -4.308  -1.994  1.00  0.00           H  
HETATM  175  H84 UNL     1       3.686  -5.998  -1.452  1.00  0.00           H  
HETATM  176  H85 UNL     1      -0.189  -3.457  -5.235  1.00  0.00           H  
HETATM  177  H86 UNL     1       0.939  -1.699  -5.410  1.00  0.00           H  
HETATM  178  H87 UNL     1      -1.787  -2.364  -3.767  1.00  0.00           H  
HETATM  179  H88 UNL     1       0.225  -1.528  -2.605  1.00  0.00           H  
HETATM  180  H89 UNL     1      -4.962  -0.390   0.638  1.00  0.00           H  
HETATM  181  H90 UNL     1      -7.046  -0.411   1.079  1.00  0.00           H  
HETATM  182  H91 UNL     1      -4.804  -0.952   3.668  1.00  0.00           H  
HETATM  183  H92 UNL     1      -2.633  -1.109   3.485  1.00  0.00           H  
HETATM  184  H93 UNL     1      -5.471   1.330   2.759  1.00  0.00           H  
HETATM  185  H94 UNL     1      -3.854   1.360   1.932  1.00  0.00           H  
HETATM  186  H95 UNL     1      -4.244   0.878   4.925  1.00  0.00           H  
HETATM  187  H96 UNL     1      -2.672   0.909   3.974  1.00  0.00           H  
HETATM  188  H97 UNL     1      -4.526   3.352   4.311  1.00  0.00           H  
HETATM  189  H98 UNL     1      -3.070   2.982   5.234  1.00  0.00           H  
HETATM  190  H99 UNL     1      -1.639   2.951   3.356  1.00  0.00           H  
HETATM  191  HA0 UNL     1      -3.070   3.204   2.200  1.00  0.00           H  
HETATM  192  HA1 UNL     1      -3.368   5.434   3.117  1.00  0.00           H  
HETATM  193  HA2 UNL     1      -2.108   5.197   4.349  1.00  0.00           H  
HETATM  194  HA3 UNL     1      -0.441   4.809   2.438  1.00  0.00           H  
HETATM  195  HA4 UNL     1      -1.755   5.101   1.283  1.00  0.00           H  
HETATM  196  HA5 UNL     1      -0.756   7.109   3.371  1.00  0.00           H  
HETATM  197  HA6 UNL     1      -1.996   7.449   2.153  1.00  0.00           H  
HETATM  198  HA7 UNL     1       0.215   8.256   1.399  1.00  0.00           H  
HETATM  199  HA8 UNL     1       0.901   6.629   1.617  1.00  0.00           H  
HETATM  200  HA9 UNL     1      -0.601   5.807  -0.241  1.00  0.00           H  
HETATM  201  HB0 UNL     1      -1.280   7.471  -0.367  1.00  0.00           H  
HETATM  202  HB1 UNL     1       1.014   8.335  -0.825  1.00  0.00           H  
HETATM  203  HB2 UNL     1       1.656   6.621  -0.651  1.00  0.00           H  
HETATM  204  HB3 UNL     1       0.242   5.963  -2.637  1.00  0.00           H  
HETATM  205  HB4 UNL     1      -0.355   7.623  -2.752  1.00  0.00           H  
HETATM  206  HB5 UNL     1       1.448   7.202  -4.330  1.00  0.00           H  
HETATM  207  HB6 UNL     1       1.919   8.474  -3.182  1.00  0.00           H  
HETATM  208  HB7 UNL     1       3.237   6.873  -1.874  1.00  0.00           H  
HETATM  209  HB8 UNL     1       2.834   5.536  -3.010  1.00  0.00           H  
HETATM  210  HB9 UNL     1       3.954   8.023  -4.307  1.00  0.00           H  
HETATM  211  HC0 UNL     1       4.326   6.255  -4.535  1.00  0.00           H  
HETATM  212  HC1 UNL     1       5.040   7.159  -3.188  1.00  0.00           H  
CONECT    1    2   92   93   94
CONECT    2    3   95   96
CONECT    3    4   97   98
CONECT    4    5   99  100
CONECT    5    6  101  102
CONECT    6    7  103  104
CONECT    7    8  105  106
CONECT    8    9  107  108
CONECT    9   10  109  110
CONECT   10   11  111  112
CONECT   11   12  113  114
CONECT   12   13  115  116
CONECT   13   14  117  118
CONECT   14   15  119  120
CONECT   15   16  121  122
CONECT   16   17  123  124
CONECT   17   18  125  126
CONECT   18   19  127  128
CONECT   19   20  129  130
CONECT   20   21  131  132
CONECT   21   22  133  134
CONECT   22   23  135  136
CONECT   23   24  137  138
CONECT   24   25  139  140
CONECT   25   26   27  141
CONECT   26  142
CONECT   27   28   28   29
CONECT   29   30  143
CONECT   30   31   74  144
CONECT   31   32  145  146
CONECT   32   33
CONECT   33   34   34   35   36
CONECT   35  147
CONECT   36   37
CONECT   37   38   72  148
CONECT   38   39   40  149
CONECT   39  150
CONECT   40   41   42  151
CONECT   41  152
CONECT   42   43   70  153
CONECT   43   44
CONECT   44   45   68  154
CONECT   45   46
CONECT   46   47   49  155
CONECT   47   48  156  157
CONECT   48  158
CONECT   49   50   66  159
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  160
CONECT   54   55
CONECT   55   56   64  161
CONECT   56   57   58  162
CONECT   57  163
CONECT   58   59   60  164
CONECT   59  165
CONECT   60   61   62  166
CONECT   61  167
CONECT   62   63   64  168
CONECT   63  169
CONECT   64   65  170
CONECT   65  171
CONECT   66   67   68  172
CONECT   67  173
CONECT   68   69  174
CONECT   69  175
CONECT   70   71   72  176
CONECT   71  177
CONECT   72   73  178
CONECT   73  179
CONECT   74   75   76  180
CONECT   75  181
CONECT   76   77   78  182
CONECT   77  183
CONECT   78   79  184  185
CONECT   79   80  186  187
CONECT   80   81  188  189
CONECT   81   82  190  191
CONECT   82   83  192  193
CONECT   83   84  194  195
CONECT   84   85  196  197
CONECT   85   86  198  199
CONECT   86   87  200  201
CONECT   87   88  202  203
CONECT   88   89  204  205
CONECT   89   90  206  207
CONECT   90   91  208  209
CONECT   91  210  211  212
END
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SMILES for HMDB0012256 (Mannosyl-diinositol-phosphorylceramide)

CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(O)(=O)OC1C(O)C(O)C(OC2OC(CO)C(OP(O)(=O)OC3C(O)C(O)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC
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INCHI for HMDB0012256 (Mannosyl-diinositol-phosphorylceramide)

InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(66)61(79)63-41(45(67)42(65)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-84-90(80,81)88-60-53(75)51(73)58(52(74)54(60)76)86-62-56(78)55(77)57(44(39-64)85-62)87-91(82,83)89-59-49(71)47(69)46(68)48(70)50(59)72/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Mannose-(inositol phosphate)2-ceramideHMDB
MIP2cHMDB
N-[1-({[(4-{[3,4-dihydroxy-5-({hydroxy[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphoryl}oxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxycyclohexyl)oxy](hydroxy)phosphoryl}oxy)-3,4-dihydroxyoctadecan-2-yl]-2-hydroxyhexacosanimidateGenerator
Chemical FormulaC62H121NO26P2
Average Molecular Weight1358.5628
Monoisotopic Molecular Weight1357.765206073
IUPAC Name{[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}[(4-{[3,4-dihydroxy-5-({hydroxy[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphoryl}oxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxycyclohexyl)oxy]phosphinic acid
Traditional Name[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy({4-[(3,4-dihydroxy-5-{[hydroxy(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-2,3,5,6-tetrahydroxycyclohexyl}oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(O)(=O)OC1C(O)C(O)C(OC2OC(CO)C(OP(O)(=O)OC3C(O)C(O)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(66)61(79)63-41(45(67)42(65)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-84-90(80,81)88-60-53(75)51(73)58(52(74)54(60)76)86-62-56(78)55(77)57(44(39-64)85-62)87-91(82,83)89-59-49(71)47(69)46(68)48(70)50(59)72/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)
InChI KeyCPMOABJYWXUZCM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassPhosphosphingolipids
Direct ParentPhosphosphingolipids
Alternative Parents
Substituents
  • Sphingoid-1-phosphate or derivatives
  • Hexose phosphate
  • Inositol phosphate
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide phosphate
  • Phosphoethanolamine
  • Cyclohexanol
  • Dialkyl phosphate
  • Cyclitol or derivatives
  • Fatty acyl
  • Fatty amide
  • Alkyl phosphate
  • Monosaccharide
  • N-acyl-amine
  • Organic phosphoric acid derivative
  • Oxane
  • Phosphoric acid ester
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Polyol
  • Carboxylic acid derivative
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Organic oxide
  • Organic nitrogen compound
  • Primary alcohol
  • 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 Solubility0.041 g/LALOGPS
logP3.9ALOGPS
logP5.78ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area462.53 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity331.83 m³·mol⁻¹ChemAxon
Polarizability151.88 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+373.27230932474
DeepCCS[M-H]-371.54930932474
DeepCCS[M-2H]-406.25630932474
DeepCCS[M+Na]+380.0630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannosyl-diinositol-phosphorylceramide 10V, Negative-QTOFsplash10-0a4i-0019000001-e51571852d6ce59ac01d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannosyl-diinositol-phosphorylceramide 20V, Negative-QTOFsplash10-0pbi-2078412009-5ad70623ae2c53971ac82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannosyl-diinositol-phosphorylceramide 40V, Negative-QTOFsplash10-004r-9060100002-26f44cf3dea0eca0095f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannosyl-diinositol-phosphorylceramide 10V, Positive-QTOFsplash10-0006-3627002901-55857243da7743279efa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannosyl-diinositol-phosphorylceramide 20V, Positive-QTOFsplash10-03di-1292001102-6f23f4a14343cd953ab92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mannosyl-diinositol-phosphorylceramide 40V, Positive-QTOFsplash10-0006-9452000000-2173e885b4cee1f787d52021-09-22Wishart 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 IDFDB028895
KNApSAcK IDNot Available
Chemspider ID24765755
KEGG Compound IDNot Available
BioCyc IDMIP2C
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25244686
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hechtberger P, Daum G: Intracellular transport of inositol-containing sphingolipids in the yeast, Saccharomyces cerevisiae. FEBS Lett. 1995 Jun 26;367(2):201-4. [PubMed:7796921 ]
  2. Aerts AM, Francois IE, Bammens L, Cammue BP, Smets B, Winderickx J, Accardo S, De Vos DE, Thevissen K: Level of M(IP)2C sphingolipid affects plant defensin sensitivity, oxidative stress resistance and chronological life-span in yeast. FEBS Lett. 2006 Mar 20;580(7):1903-7. Epub 2006 Mar 3. [PubMed:16527275 ]
  3. Haak D, Gable K, Beeler T, Dunn T: Hydroxylation of Saccharomyces cerevisiae ceramides requires Sur2p and Scs7p. J Biol Chem. 1997 Nov 21;272(47):29704-10. [PubMed:9368039 ]
  4. Hechtberger P, Zinser E, Saf R, Hummel K, Paltauf F, Daum G: Characterization, quantification and subcellular localization of inositol-containing sphingolipids of the yeast, Saccharomyces cerevisiae. Eur J Biochem. 1994 Oct 15;225(2):641-9. [PubMed:7957179 ]
  5. Lobo DS, Pereira IB, Fragel-Madeira L, Medeiros LN, Cabral LM, Faria J, Bellio M, Campos RC, Linden R, Kurtenbach E: Antifungal Pisum sativum defensin 1 interacts with Neurospora crassa cyclin F related to the cell cycle. Biochemistry. 2007 Jan 30;46(4):987-96. [PubMed:17240982 ]
  6. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  7. 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 ]
  8. 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 ]
  9. 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 ]
  10. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  11. 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 ]
  12. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  13. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 59 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Galactocerebrosidase
General function:
Involved in galactosylceramidase activity
Specific function:
Hydrolyzes the galactose ester bonds of galactosylceramide, galactosylsphingosine, lactosylceramide, and monogalactosyldiglyceride. Enzyme with very low activity responsible for the lysosomal catabolism of galactosylceramide, a major lipid in myelin, kidney and epithelial cells of small intestine and colon.
Gene Name:
GALC
Uniprot ID:
P54803
Molecular weight:
77062.86
Enzyme Details
2. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:
GBGT1
Uniprot ID:
Q8N5D6
Molecular weight:
40126.9
Enzyme Details
3. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase
General function:
Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:
Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:
PIGL
Uniprot ID:
Q9Y2B2
Molecular weight:
28530.965
Enzyme Details
4. Sphingomyelin phosphodiesterase
General function:
Involved in hydrolase activity
Specific function:
Converts sphingomyelin to ceramide. Also has phospholipase C activities toward 1,2-diacylglycerolphosphocholine and 1,2-diacylglycerolphosphoglycerol. Isoform 2 and isoform 3 have lost catalytic activity.
Gene Name:
SMPD1
Uniprot ID:
P17405
Molecular weight:
69935.53
Enzyme Details
5. Ceramide glucosyltransferase
General function:
Cell wall/membrane/envelope biogenesis
Specific function:
Catalyzes the first glycosylation step in glycosphingolipid biosynthesis, the transfer of glucose to ceramide. May also serve as a "flippase".
Gene Name:
UGCG
Uniprot ID:
Q16739
Molecular weight:
44853.255
Enzyme Details
6. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGQ
Uniprot ID:
Q9BRB3
Molecular weight:
65343.25
Enzyme Details
7. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A
General function:
Involved in biosynthetic process
Specific function:
Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:
PIGA
Uniprot ID:
P37287
Molecular weight:
54126.065
Enzyme Details
8. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGH
Uniprot ID:
Q14442
Molecular weight:
21080.415
Enzyme Details
9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit P
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGP
Uniprot ID:
P57054
Molecular weight:
18089.055
Enzyme Details
10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit C
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGC
Uniprot ID:
Q92535
Molecular weight:
33582.18

Only showing the first 10 proteins. There are 59 proteins in total.

Show all enzymes and transporters