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Showing metabocard for LacCer(d18:1/26:1(17Z)) (HMDB0004873)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (72) Show 72 proteinsXML
enzymes (72) Show 72 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-11-30 19:02:45 UTC
HMDB IDHMDB0004873
Secondary Accession Numbers
  • HMDB04873
Metabolite Identification
Common NameLacCer(d18:1/26:1(17Z))
DescriptionLacCer(d18:1/26:1(17Z)) is a lactosylceramide or LacCer. Lactosylceramides are the most important and abundant of the diosylceramides. Lactosylceramides (LacCer) were originally called 'cytolipin H'. It is found in small amounts only in most animal tissues, but it has a number of significant biological functions and it is of great importance as the biosynthetic precursor of most of the neutral oligoglycosylceramides, sulfatides and gangliosides. In animal tissues, biosynthesis of lactosylceramide involves addition of the second monosaccharides unit (galactose) as its nucleotide derivative to monoglucosylceramide, catalysed by a specific beta-1,4-galactosyltransferase on the lumenal side of the Golgi apparatus. The glucosylceramide precursor must first cross from the cytosolic side of the membrane, possibly via the action of a flippase. The lactosylceramide produced can be further glycosylated or transferred to the plasma membrane. Lactosylceramide may assist in stabilizing the plasma membrane and activating receptor molecules in the special micro-domains or rafts, as with the cerebrosides. It may also have its own specialized function in the immunological system in that it is known to bind to specific bacteria. In addition, it is believed that a number of pro-inflammatory factors activate lactosylceramide synthase to generate lactosylceramide, which in turn activates "oxygen-sensitive" signalling pathways that affect such cellular processes as proliferation, adhesion, migration and angiogenesis. Dysfunctions in these pathways can affect several diseases of the cardiovascular system, cancer and inflammatory states, so lactosylceramide metabolism is a potential target for new therapeutic treatments. beta-D-Galactosyl-1,4-beta-D-glucosylceramide is the second to last step in the synthesis of N-Acylsphingosine and is converted. from Glucosylceramide via the enzyme beta-1,4-galactosyltransferase 6(EC:2.4.1.-). It can be converted to Glucosylceramide via the enzyme beta-galactosidase (EC:3.2.1.23).
Structure
Data?1591999000
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004873 (LacCer(d18:1/26:1(17Z)))

LacCer(d18:1/26:1(17Z))
  Mrv1652306122023512D          

 72 73  0  0  0  0            999 V2000
   -0.1480    0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5663    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    2.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526   -0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    0.3588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9876    0.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9876    1.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    2.0031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4117    1.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4117    0.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5526    0.3588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8406    0.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    1.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5526    2.0031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2647    1.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2647    0.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8626    0.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8626    1.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2896    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1461    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5744    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2740   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9881   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7022   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1305   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8446   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7011   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5261   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2402   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9544   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6685   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3826   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0967   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8108   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5250   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2391   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  6  0  0  0
  4 46  1  0  0  0  0
  1 29  1  0  0  0  0
  6  9  1  0  0  0  0
 11 14  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
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 18 19  1  0  0  0  0
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 21  5  1  1  0  0  0
 20  6  1  6  0  0  0
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 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 16  1  6  0  0  0
 26  8  1  6  0  0  0
 23 11  1  1  0  0  0
 27 12  1  1  0  0  0
 28 15  1  1  0  0  0
 13  2  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 55 56  1  0  0  0  0
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 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
Download

3D MOL for HMDB0004873 (LacCer(d18:1/26:1(17Z)))

HMDB0004873
     RDKit          3D
LacCer(d18:1/26:1(17Z))
175176  0  0  0  0  0  0  0  0999 V2000
    6.0933    7.2561    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839    6.9935    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    7.6688    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    7.5852    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    6.3435    1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    5.4787    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    4.7717   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    3.7417    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    2.6649    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    1.3899    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    0.8622    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    0.0480   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    0.8125   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.0745   -3.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    0.5975   -4.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -0.3185   -5.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -1.6090   -5.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196   -1.5142   -4.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -2.9317   -4.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157   -2.8633   -4.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -4.2535   -4.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -4.1304   -3.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762   -3.2598   -2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824   -3.8253   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -2.7539   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -3.1471    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -4.3670    1.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -2.1143    1.9990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -2.2954    3.2924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7831   -1.8903    3.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -2.5688    2.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -3.9221    2.7448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5041   -4.0822    3.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -5.4295    3.3379 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0866   -5.6028    4.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -5.1070    5.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -6.0586    1.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4430   -7.3014    1.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -8.3545    1.6384 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7488   -8.8965    0.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099  -10.1421    0.5775 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3081  -10.3236   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -9.3092   -0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698  -10.1690    1.7673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5293   -9.0190    1.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527  -10.1558    2.9981 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3621   -9.6331    4.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -9.2946    2.7945 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4552  -10.1295    2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -5.1398    0.9459 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0384   -3.9633    0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -4.7499    1.5293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6655   -5.9356    1.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -1.3086    4.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3008   -1.6534    4.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    0.0460    3.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    0.9676    4.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    2.3175    3.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    2.3251    2.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    3.6542    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    3.6735    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    4.9258   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    4.9529   -1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    6.1038   -2.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    6.0939   -3.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    7.2477   -4.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    7.4046   -5.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    7.6522   -4.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    6.6290   -3.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    5.2888   -4.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383    7.0575    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947    6.5166    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    8.2922    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0004873 (LacCer(d18:1/26:1(17Z)))

LacCer(d18:1/26:1(17Z))
  Mrv1652306122023512D          

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M  END
> <DATABASE_ID>
HMDB0004873

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C56H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h17-18,37,39,44-47,49-56,58-60,62-66H,3-16,19-36,38,40-43H2,1-2H3,(H,57,61)/b18-17-,39-37+/t44-,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56-/m0/s1

> <INCHI_KEY>
ZUFRMROYCSRBIP-TWQSLPFBSA-N

> <FORMULA>
C56H105NO13

> <MOLECULAR_WEIGHT>
1000.45

> <EXACT_MASS>
999.758592445

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
123.1697517307353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(17Z)-N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enamide

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
11.407448845666666

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442514639800741

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.920303071106915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813779338405872

> <JCHEM_POLAR_SURFACE_AREA>
227.85999999999996

> <JCHEM_REFRACTIVITY>
277.7289

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(17Z)-N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004873 (LacCer(d18:1/26:1(17Z)))

HMDB0004873
     RDKit          3D
LacCer(d18:1/26:1(17Z))
175176  0  0  0  0  0  0  0  0999 V2000
    6.0933    7.2561    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839    6.9935    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    7.6688    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    7.5852    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    6.3435    1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    5.4787    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    4.7717   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3367   -9.2946    2.7945 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0004873 (LacCer(d18:1/26:1(17Z)))

HEADER    PROTEIN                                 12-JUN-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LacCer(d18:1/26:1(17Z))                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JUN-20         0                                  
HETATM    1  C   UNK     0      -0.276   0.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.057   1.437   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0       0.493  -0.667   0.000  0.00  0.00           H+0
HETATM    4  N   UNK     0      -1.046  -0.667   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       7.702   3.740   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.036   5.277   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.702   0.668   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.365   5.277   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.369   6.047   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.036  -0.869   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.365  -0.869   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.028   3.740   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.380   0.668   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.694  -1.638   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.028   0.668   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0       7.702   2.203   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       5.039   0.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.710   1.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.710   2.972   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.039   3.739   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.369   2.972   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.369   1.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.365   0.670   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.036   1.437   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.036   2.972   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.365   3.739   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.694   2.972   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.694   1.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.610   1.437   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.610   2.877   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.943   0.666   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.276   1.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.609   0.666   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.942   1.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.275   0.666   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.608   1.437   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.941   0.666   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.274   1.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.607   0.666   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.940   1.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -16.273   0.666   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.606   1.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.939   0.666   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -20.273   1.437   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -21.606   0.666   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.380  -1.437   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.380  -2.877   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.713  -0.666   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.046  -1.437   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.379  -0.666   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.712  -1.437   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.045  -0.666   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.378  -1.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.711  -0.666   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.044  -1.437   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -14.377  -0.666   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -15.711  -1.437   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -17.044  -0.666   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -18.377  -1.437   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -19.710  -0.666   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -21.043  -1.437   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -22.376  -0.666   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -23.709  -1.437   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -25.249  -1.437   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -26.582  -0.666   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -27.915  -1.437   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -29.248  -0.666   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -30.581  -1.437   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -31.914  -0.666   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -33.247  -1.437   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -34.580  -0.666   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -35.913  -1.437   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   29                                             
CONECT    2    1   13                                                       
CONECT    3    1                                                            
CONECT    4    1   46                                                       
CONECT    5   21   25                                                       
CONECT    6    9   20                                                       
CONECT    7   22                                                            
CONECT    8   26                                                            
CONECT    9    6                                                            
CONECT   10   17                                                            
CONECT   11   14   23                                                       
CONECT   12   27                                                            
CONECT   13   18    2                                                       
CONECT   14   11                                                            
CONECT   15   28                                                            
CONECT   16   25                                                            
CONECT   17   18   22   10                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   20                                                       
CONECT   20   21   19    6                                                  
CONECT   21   20   22    5                                                  
CONECT   22   17   21    7                                                  
CONECT   23   28   24   11                                                  
CONECT   24   23   25                                                       
CONECT   25   26   24    5   16                                             
CONECT   26   25   27    8                                                  
CONECT   27   26   28   12                                                  
CONECT   28   23   27   15                                                  
CONECT   29    1   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   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                                                            
CONECT   46    4   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   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   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  146    0
END
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3D PDB for HMDB0004873 (LacCer(d18:1/26:1(17Z)))

COMPND    HMDB0004873
HETATM    1  C1  UNL     1       6.093   7.256   0.915  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.784   6.993   1.689  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.704   7.669   0.922  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.342   7.585   1.426  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.591   6.344   1.595  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.311   5.479   0.435  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.470   4.772  -0.137  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.025   3.742   0.856  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.072   2.665   1.157  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.337   1.390   0.951  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.579   0.862   0.409  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.350   0.048  -0.824  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.671   0.812  -1.921  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.538  -0.075  -3.157  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.837   0.597  -4.304  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.807  -0.319  -5.494  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.119  -1.609  -5.248  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.320  -1.514  -4.870  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.859  -2.932  -4.645  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.316  -2.863  -4.270  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.866  -4.254  -4.015  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.352  -4.130  -3.636  1.00  0.00           C  
HETATM   23  C23 UNL     1      -4.476  -3.260  -2.420  1.00  0.00           C  
HETATM   24  C24 UNL     1      -3.782  -3.825  -1.190  1.00  0.00           C  
HETATM   25  C25 UNL     1      -3.889  -2.754  -0.144  1.00  0.00           C  
HETATM   26  C26 UNL     1      -3.287  -3.147   1.179  1.00  0.00           C  
HETATM   27  O1  UNL     1      -3.267  -4.367   1.450  1.00  0.00           O  
HETATM   28  N1  UNL     1      -2.798  -2.114   1.999  1.00  0.00           N  
HETATM   29  C27 UNL     1      -2.213  -2.295   3.292  1.00  0.00           C  
HETATM   30  C28 UNL     1      -0.783  -1.890   3.309  1.00  0.00           C  
HETATM   31  O2  UNL     1       0.068  -2.569   2.477  1.00  0.00           O  
HETATM   32  C29 UNL     1       0.185  -3.922   2.745  1.00  0.00           C  
HETATM   33  O3  UNL     1       1.504  -4.082   3.230  1.00  0.00           O  
HETATM   34  C30 UNL     1       1.864  -5.430   3.338  1.00  0.00           C  
HETATM   35  C31 UNL     1       3.087  -5.603   4.191  1.00  0.00           C  
HETATM   36  O4  UNL     1       2.796  -5.107   5.467  1.00  0.00           O  
HETATM   37  C32 UNL     1       2.004  -6.059   1.957  1.00  0.00           C  
HETATM   38  O5  UNL     1       1.443  -7.301   1.981  1.00  0.00           O  
HETATM   39  C33 UNL     1       2.283  -8.354   1.638  1.00  0.00           C  
HETATM   40  O6  UNL     1       1.749  -8.896   0.483  1.00  0.00           O  
HETATM   41  C34 UNL     1       1.210 -10.142   0.578  1.00  0.00           C  
HETATM   42  C35 UNL     1       0.308 -10.324  -0.654  1.00  0.00           C  
HETATM   43  O7  UNL     1      -0.657  -9.309  -0.575  1.00  0.00           O  
HETATM   44  C36 UNL     1       0.270 -10.169   1.767  1.00  0.00           C  
HETATM   45  O8  UNL     1      -0.529  -9.019   1.674  1.00  0.00           O  
HETATM   46  C37 UNL     1       1.153 -10.156   2.998  1.00  0.00           C  
HETATM   47  O9  UNL     1       0.362  -9.633   4.045  1.00  0.00           O  
HETATM   48  C38 UNL     1       2.337  -9.295   2.795  1.00  0.00           C  
HETATM   49  O10 UNL     1       3.455 -10.129   2.640  1.00  0.00           O  
HETATM   50  C39 UNL     1       1.315  -5.140   0.946  1.00  0.00           C  
HETATM   51  O11 UNL     1       2.038  -3.963   0.802  1.00  0.00           O  
HETATM   52  C40 UNL     1      -0.046  -4.750   1.529  1.00  0.00           C  
HETATM   53  O12 UNL     1      -0.666  -5.936   1.911  1.00  0.00           O  
HETATM   54  C41 UNL     1      -2.955  -1.309   4.239  1.00  0.00           C  
HETATM   55  O13 UNL     1      -4.301  -1.653   4.277  1.00  0.00           O  
HETATM   56  C42 UNL     1      -2.804   0.046   3.644  1.00  0.00           C  
HETATM   57  C43 UNL     1      -2.003   0.968   4.083  1.00  0.00           C  
HETATM   58  C44 UNL     1      -1.901   2.317   3.409  1.00  0.00           C  
HETATM   59  C45 UNL     1      -2.838   2.325   2.206  1.00  0.00           C  
HETATM   60  C46 UNL     1      -2.622   3.654   1.470  1.00  0.00           C  
HETATM   61  C47 UNL     1      -3.533   3.674   0.286  1.00  0.00           C  
HETATM   62  C48 UNL     1      -3.288   4.926  -0.536  1.00  0.00           C  
HETATM   63  C49 UNL     1      -4.222   4.953  -1.716  1.00  0.00           C  
HETATM   64  C50 UNL     1      -4.054   6.104  -2.650  1.00  0.00           C  
HETATM   65  C51 UNL     1      -2.639   6.094  -3.310  1.00  0.00           C  
HETATM   66  C52 UNL     1      -2.571   7.248  -4.252  1.00  0.00           C  
HETATM   67  C53 UNL     1      -1.358   7.405  -5.082  1.00  0.00           C  
HETATM   68  C54 UNL     1      -0.055   7.652  -4.469  1.00  0.00           C  
HETATM   69  C55 UNL     1       0.538   6.629  -3.576  1.00  0.00           C  
HETATM   70  C56 UNL     1       0.713   5.289  -4.297  1.00  0.00           C  
HETATM   71  H1  UNL     1       6.938   7.057   1.579  1.00  0.00           H  
HETATM   72  H2  UNL     1       6.095   6.517   0.077  1.00  0.00           H  
HETATM   73  H3  UNL     1       6.027   8.292   0.539  1.00  0.00           H  
HETATM   74  H4  UNL     1       4.906   7.512   2.672  1.00  0.00           H  
HETATM   75  H5  UNL     1       4.626   5.944   1.840  1.00  0.00           H  
HETATM   76  H6  UNL     1       4.001   8.801   0.990  1.00  0.00           H  
HETATM   77  H7  UNL     1       3.769   7.530  -0.194  1.00  0.00           H  
HETATM   78  H8  UNL     1       2.323   8.109   2.463  1.00  0.00           H  
HETATM   79  H9  UNL     1       1.731   8.339   0.812  1.00  0.00           H  
HETATM   80  H10 UNL     1       0.562   6.644   2.011  1.00  0.00           H  
HETATM   81  H11 UNL     1       2.034   5.782   2.465  1.00  0.00           H  
HETATM   82  H12 UNL     1       0.797   6.076  -0.372  1.00  0.00           H  
HETATM   83  H13 UNL     1       0.545   4.693   0.700  1.00  0.00           H  
HETATM   84  H14 UNL     1       2.140   4.151  -1.025  1.00  0.00           H  
HETATM   85  H15 UNL     1       3.303   5.371  -0.506  1.00  0.00           H  
HETATM   86  H16 UNL     1       4.021   3.448   0.547  1.00  0.00           H  
HETATM   87  H17 UNL     1       3.170   4.299   1.837  1.00  0.00           H  
HETATM   88  H18 UNL     1       1.093   2.977   1.580  1.00  0.00           H  
HETATM   89  H19 UNL     1       1.532   0.674   1.221  1.00  0.00           H  
HETATM   90  H20 UNL     1       4.056   0.215   1.220  1.00  0.00           H  
HETATM   91  H21 UNL     1       4.342   1.637   0.209  1.00  0.00           H  
HETATM   92  H22 UNL     1       4.353  -0.281  -1.237  1.00  0.00           H  
HETATM   93  H23 UNL     1       2.779  -0.898  -0.598  1.00  0.00           H  
HETATM   94  H24 UNL     1       3.238   1.730  -2.124  1.00  0.00           H  
HETATM   95  H25 UNL     1       1.649   1.042  -1.582  1.00  0.00           H  
HETATM   96  H26 UNL     1       1.969  -0.968  -2.829  1.00  0.00           H  
HETATM   97  H27 UNL     1       3.553  -0.418  -3.458  1.00  0.00           H  
HETATM   98  H28 UNL     1       0.806   0.852  -3.958  1.00  0.00           H  
HETATM   99  H29 UNL     1       2.329   1.555  -4.530  1.00  0.00           H  
HETATM  100  H30 UNL     1       1.310   0.227  -6.337  1.00  0.00           H  
HETATM  101  H31 UNL     1       2.836  -0.523  -5.866  1.00  0.00           H  
HETATM  102  H32 UNL     1       1.649  -2.170  -4.421  1.00  0.00           H  
HETATM  103  H33 UNL     1       1.222  -2.286  -6.140  1.00  0.00           H  
HETATM  104  H34 UNL     1      -0.456  -0.912  -3.959  1.00  0.00           H  
HETATM  105  H35 UNL     1      -0.865  -1.021  -5.705  1.00  0.00           H  
HETATM  106  H36 UNL     1      -0.731  -3.503  -5.584  1.00  0.00           H  
HETATM  107  H37 UNL     1      -0.236  -3.422  -3.875  1.00  0.00           H  
HETATM  108  H38 UNL     1      -2.389  -2.239  -3.370  1.00  0.00           H  
HETATM  109  H39 UNL     1      -2.833  -2.370  -5.122  1.00  0.00           H  
HETATM  110  H40 UNL     1      -2.832  -4.857  -4.934  1.00  0.00           H  
HETATM  111  H41 UNL     1      -2.291  -4.746  -3.236  1.00  0.00           H  
HETATM  112  H42 UNL     1      -4.857  -3.613  -4.468  1.00  0.00           H  
HETATM  113  H43 UNL     1      -4.711  -5.145  -3.429  1.00  0.00           H  
HETATM  114  H44 UNL     1      -4.251  -2.213  -2.597  1.00  0.00           H  
HETATM  115  H45 UNL     1      -5.576  -3.281  -2.144  1.00  0.00           H  
HETATM  116  H46 UNL     1      -2.737  -4.084  -1.354  1.00  0.00           H  
HETATM  117  H47 UNL     1      -4.299  -4.744  -0.859  1.00  0.00           H  
HETATM  118  H48 UNL     1      -4.946  -2.487  -0.032  1.00  0.00           H  
HETATM  119  H49 UNL     1      -3.370  -1.813  -0.484  1.00  0.00           H  
HETATM  120  H50 UNL     1      -2.872  -1.135   1.587  1.00  0.00           H  
HETATM  121  H51 UNL     1      -2.372  -3.295   3.710  1.00  0.00           H  
HETATM  122  H52 UNL     1      -0.381  -1.865   4.368  1.00  0.00           H  
HETATM  123  H53 UNL     1      -0.753  -0.801   2.994  1.00  0.00           H  
HETATM  124  H54 UNL     1      -0.533  -4.149   3.566  1.00  0.00           H  
HETATM  125  H55 UNL     1       1.021  -5.947   3.839  1.00  0.00           H  
HETATM  126  H56 UNL     1       3.418  -6.633   4.295  1.00  0.00           H  
HETATM  127  H57 UNL     1       3.946  -4.983   3.830  1.00  0.00           H  
HETATM  128  H58 UNL     1       3.468  -4.462   5.794  1.00  0.00           H  
HETATM  129  H59 UNL     1       3.069  -6.029   1.691  1.00  0.00           H  
HETATM  130  H60 UNL     1       3.295  -7.961   1.409  1.00  0.00           H  
HETATM  131  H61 UNL     1       1.941 -10.970   0.629  1.00  0.00           H  
HETATM  132  H62 UNL     1      -0.230 -11.283  -0.525  1.00  0.00           H  
HETATM  133  H63 UNL     1       0.883 -10.300  -1.595  1.00  0.00           H  
HETATM  134  H64 UNL     1      -0.297  -8.431  -0.830  1.00  0.00           H  
HETATM  135  H65 UNL     1      -0.366 -11.082   1.765  1.00  0.00           H  
HETATM  136  H66 UNL     1      -0.925  -8.756   2.522  1.00  0.00           H  
HETATM  137  H67 UNL     1       1.389 -11.210   3.248  1.00  0.00           H  
HETATM  138  H68 UNL     1       0.731  -8.748   4.320  1.00  0.00           H  
HETATM  139  H69 UNL     1       2.519  -8.748   3.750  1.00  0.00           H  
HETATM  140  H70 UNL     1       4.084 -10.077   3.374  1.00  0.00           H  
HETATM  141  H71 UNL     1       1.251  -5.640  -0.015  1.00  0.00           H  
HETATM  142  H72 UNL     1       2.412  -3.875  -0.133  1.00  0.00           H  
HETATM  143  H73 UNL     1      -0.650  -4.215   0.796  1.00  0.00           H  
HETATM  144  H74 UNL     1      -1.281  -6.307   1.235  1.00  0.00           H  
HETATM  145  H75 UNL     1      -2.530  -1.344   5.226  1.00  0.00           H  
HETATM  146  H76 UNL     1      -4.439  -2.636   4.340  1.00  0.00           H  
HETATM  147  H77 UNL     1      -3.431   0.294   2.775  1.00  0.00           H  
HETATM  148  H78 UNL     1      -1.381   0.799   4.940  1.00  0.00           H  
HETATM  149  H79 UNL     1      -0.874   2.424   3.018  1.00  0.00           H  
HETATM  150  H80 UNL     1      -2.196   3.132   4.071  1.00  0.00           H  
HETATM  151  H81 UNL     1      -3.905   2.250   2.512  1.00  0.00           H  
HETATM  152  H82 UNL     1      -2.558   1.545   1.456  1.00  0.00           H  
HETATM  153  H83 UNL     1      -1.572   3.670   1.100  1.00  0.00           H  
HETATM  154  H84 UNL     1      -2.796   4.468   2.199  1.00  0.00           H  
HETATM  155  H85 UNL     1      -3.290   2.796  -0.342  1.00  0.00           H  
HETATM  156  H86 UNL     1      -4.583   3.652   0.650  1.00  0.00           H  
HETATM  157  H87 UNL     1      -3.447   5.778   0.122  1.00  0.00           H  
HETATM  158  H88 UNL     1      -2.247   4.897  -0.899  1.00  0.00           H  
HETATM  159  H89 UNL     1      -5.274   5.010  -1.318  1.00  0.00           H  
HETATM  160  H90 UNL     1      -4.195   3.970  -2.274  1.00  0.00           H  
HETATM  161  H91 UNL     1      -4.146   7.072  -2.156  1.00  0.00           H  
HETATM  162  H92 UNL     1      -4.742   6.074  -3.505  1.00  0.00           H  
HETATM  163  H93 UNL     1      -1.970   6.193  -2.446  1.00  0.00           H  
HETATM  164  H94 UNL     1      -2.555   5.127  -3.832  1.00  0.00           H  
HETATM  165  H95 UNL     1      -2.790   8.215  -3.677  1.00  0.00           H  
HETATM  166  H96 UNL     1      -3.458   7.177  -4.959  1.00  0.00           H  
HETATM  167  H97 UNL     1      -1.514   8.244  -5.854  1.00  0.00           H  
HETATM  168  H98 UNL     1      -1.254   6.487  -5.762  1.00  0.00           H  
HETATM  169  H99 UNL     1       0.681   7.861  -5.323  1.00  0.00           H  
HETATM  170  HA0 UNL     1      -0.084   8.622  -3.878  1.00  0.00           H  
HETATM  171  HA1 UNL     1       1.653   6.954  -3.438  1.00  0.00           H  
HETATM  172  HA2 UNL     1       0.141   6.550  -2.580  1.00  0.00           H  
HETATM  173  HA3 UNL     1       1.004   5.449  -5.345  1.00  0.00           H  
HETATM  174  HA4 UNL     1       1.524   4.718  -3.756  1.00  0.00           H  
HETATM  175  HA5 UNL     1      -0.224   4.716  -4.186  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4   76   77
CONECT    4    5   78   79
CONECT    5    6   80   81
CONECT    6    7   82   83
CONECT    7    8   84   85
CONECT    8    9   86   87
CONECT    9   10   10   88
CONECT   10   11   89
CONECT   11   12   90   91
CONECT   12   13   92   93
CONECT   13   14   94   95
CONECT   14   15   96   97
CONECT   15   16   98   99
CONECT   16   17  100  101
CONECT   17   18  102  103
CONECT   18   19  104  105
CONECT   19   20  106  107
CONECT   20   21  108  109
CONECT   21   22  110  111
CONECT   22   23  112  113
CONECT   23   24  114  115
CONECT   24   25  116  117
CONECT   25   26  118  119
CONECT   26   27   27   28
CONECT   28   29  120
CONECT   29   30   54  121
CONECT   30   31  122  123
CONECT   31   32
CONECT   32   33   52  124
CONECT   33   34
CONECT   34   35   37  125
CONECT   35   36  126  127
CONECT   36  128
CONECT   37   38   50  129
CONECT   38   39
CONECT   39   40   48  130
CONECT   40   41
CONECT   41   42   44  131
CONECT   42   43  132  133
CONECT   43  134
CONECT   44   45   46  135
CONECT   45  136
CONECT   46   47   48  137
CONECT   47  138
CONECT   48   49  139
CONECT   49  140
CONECT   50   51   52  141
CONECT   51  142
CONECT   52   53  143
CONECT   53  144
CONECT   54   55   56  145
CONECT   55  146
CONECT   56   57   57  147
CONECT   57   58  148
CONECT   58   59  149  150
CONECT   59   60  151  152
CONECT   60   61  153  154
CONECT   61   62  155  156
CONECT   62   63  157  158
CONECT   63   64  159  160
CONECT   64   65  161  162
CONECT   65   66  163  164
CONECT   66   67  165  166
CONECT   67   68  167  168
CONECT   68   69  169  170
CONECT   69   70  171  172
CONECT   70  173  174  175
END
Download

SMILES for HMDB0004873 (LacCer(d18:1/26:1(17Z)))

[H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC
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INCHI for HMDB0004873 (LacCer(d18:1/26:1(17Z)))

InChI=1S/C56H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h17-18,37,39,44-47,49-56,58-60,62-66H,3-16,19-36,38,40-43H2,1-2H3,(H,57,61)/b18-17-,39-37+/t44-,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56-/m0/s1
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Synonyms
ValueSource
LacCer(D18:1/26:1(17Z))ChEBI
N-(17Z-Hexacosenoyl)-1-b-lactosyl-sphing-4-enineChEBI
b-D-Galactosyl-(1->4)-b-D-glucosyl-(11)-N-[(17Z)-hexacosenoyl]sphingosineGenerator
beta-D-Galactosyl-(1->4)-beta-D-glucosyl-(11)-N-[(17Z)-hexacosenoyl]sphingosineGenerator
Β-D-galactosyl-(1->4)-β-D-glucosyl-(11)-N-[(17Z)-hexacosenoyl]sphingosineGenerator
LacCer d18:1/26:1HMDB
LacCer d18:1/26:1(17Z)HMDB
LacCer(d18:1/26:1)HMDB
Lactosylceramide (d18:1,C26:1(17Z))HMDB
Lactosylceramide (d18:1/26:1(17Z))HMDB
Lactosylceramide (d18:1/26:1)HMDB
Lactosylceramide(d18:1/26:1(17Z))HMDB
Lactosylceramide(d18:1/26:1)HMDB
Chemical FormulaC56H105NO13
Average Molecular Weight1000.45
Monoisotopic Molecular Weight999.758592445
IUPAC Name(17Z)-N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enamide
Traditional Name(17Z)-N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enamide
CAS Registry NumberNot Available
SMILES
[H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C56H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h17-18,37,39,44-47,49-56,58-60,62-66H,3-16,19-36,38,40-43H2,1-2H3,(H,57,61)/b18-17-,39-37+/t44-,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56-/m0/s1
InChI KeyZUFRMROYCSRBIP-TWQSLPFBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassGlycosphingolipids
Direct ParentGlycosyl-N-acylsphingosines
Alternative Parents
Substituents
  • Glycosyl-n-acylsphingosine
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty amide
  • N-acyl-amine
  • Oxane
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
  • beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine (CHEBI:84806 )
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0Not Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0019 g/LALOGPS
logP7.7ALOGPS
logP11.41ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area227.86 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity277.73 m³·mol⁻¹ChemAxon
Polarizability123.17 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+313.45930932474
DeepCCS[M-H]-311.73530932474
DeepCCS[M-2H]-345.77530932474
DeepCCS[M+Na]+319.78830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/26:1(17Z)) 10V, Positive-QTOFsplash10-0pdr-7601009081-7000681376ec0539d8652021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/26:1(17Z)) 20V, Positive-QTOFsplash10-0a4i-4800009030-d6efb56f3b2ff371a4be2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/26:1(17Z)) 40V, Positive-QTOFsplash10-01ox-3901005000-7d2bcb8adef475866e012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/26:1(17Z)) 10V, Negative-QTOFsplash10-0002-0002000029-e6bf750d8a2a097857802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/26:1(17Z)) 20V, Negative-QTOFsplash10-0673-5590102042-75be8c032bfdcc2608dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/26:1(17Z)) 40V, Negative-QTOFsplash10-052u-5251903000-d39c70a3ca056c919e332021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • Adrenal Gland
  • Brain
  • Fibroblasts
  • Neuron
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID34449101
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90659841
PDB IDNot Available
ChEBI ID84806
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNicolaou, K. C.; Caulfield, T.; Kataoka, H.; Kumazawa, T. A practical and enantioselective synthesis of glycosphingolipids and related compounds. Total synthesis of globotriaosylceramide (Gb3). Journal of the American Chemical Society (1988), 110(23), 791
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Takizawa M, Nomura T, Wakisaka E, Yoshizuka N, Aoki J, Arai H, Inoue K, Hattori M, Matsuo N: cDNA cloning and expression of human lactosylceramide synthase. Biochim Biophys Acta. 1999 May 18;1438(2):301-4. [PubMed:10320813 ]
  2. Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
  3. Ledvinova J, Poupetova H, Hanackova A, Pisacka M, Elleder M: Blood group B glycosphingolipids in alpha-galactosidase deficiency (Fabry disease): influence of secretor status. Biochim Biophys Acta. 1997 Apr 1;1345(2):180-7. [PubMed:9106497 ]
  4. Choudhury A, Dominguez M, Puri V, Sharma DK, Narita K, Wheatley CL, Marks DL, Pagano RE: Rab proteins mediate Golgi transport of caveola-internalized glycosphingolipids and correct lipid trafficking in Niemann-Pick C cells. J Clin Invest. 2002 Jun;109(12):1541-50. [PubMed:12070301 ]
  5. Sala G, Dupre T, Seta N, Codogno P, Ghidoni R: Increased biosynthesis of glycosphingolipids in congenital disorder of glycosylation Ia (CDG-Ia) fibroblasts. Pediatr Res. 2002 Nov;52(5):645-51. [PubMed:12409508 ]
  6. Furukawa K, Takamiya K, Furukawa K: Beta1,4-N-acetylgalactosaminyltransferase--GM2/GD2 synthase: a key enzyme to control the synthesis of brain-enriched complex gangliosides. Biochim Biophys Acta. 2002 Dec 19;1573(3):356-62. [PubMed:12417418 ]
  7. Komagome R, Sawa H, Suzuki T, Suzuki Y, Tanaka S, Atwood WJ, Nagashima K: Oligosaccharides as receptors for JC virus. J Virol. 2002 Dec;76(24):12992-3000. [PubMed:12438625 ]
  8. Prinetti A, Basso L, Appierto V, Villani MG, Valsecchi M, Loberto N, Prioni S, Chigorno V, Cavadini E, Formelli F, Sonnino S: Altered sphingolipid metabolism in N-(4-hydroxyphenyl)-retinamide-resistant A2780 human ovarian carcinoma cells. J Biol Chem. 2003 Feb 21;278(8):5574-83. Epub 2002 Dec 16. [PubMed:12486134 ]
  9. Moore RM, Silver RJ, Moore JJ: Physiological apoptotic agents have different effects upon human amnion epithelial and mesenchymal cells. Placenta. 2003 Feb-Mar;24(2-3):173-80. [PubMed:12566244 ]
  10. Hulkova H, Ledvinova J, Asfaw B, Koubek K, Kopriva K, Elleder M: Lactosylceramide in lysosomal storage disorders: a comparative immunohistochemical and biochemical study. Virchows Arch. 2005 Jul;447(1):31-44. Epub 2005 May 26. [PubMed:15918012 ]
  11. Sharma DK, Brown JC, Cheng Z, Holicky EL, Marks DL, Pagano RE: The glycosphingolipid, lactosylceramide, regulates beta1-integrin clustering and endocytosis. Cancer Res. 2005 Sep 15;65(18):8233-41. [PubMed:16166299 ]

Only showing the first 10 proteins. There are 72 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. Sialidase-2
General function:
Involved in exo-alpha-sialidase activity
Specific function:
Hydrolyzes sialylated compounds.
Gene Name:
NEU2
Uniprot ID:
Q9Y3R4
Molecular weight:
Not Available
Enzyme Details
3. Sialidase-4
General function:
Involved in exo-alpha-sialidase activity
Specific function:
May function in lysosomal catabolism of sialylated glycoconjugates. Has sialidase activity towards synthetic substrates, such as 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid (4-MU-NANA or 4MU-NeuAc). Has a broad substrate specificity being active on glycoproteins, oligosaccharides and sialylated glycolipids.
Gene Name:
NEU4
Uniprot ID:
Q8WWR8
Molecular weight:
Not Available
Enzyme Details
4. Sialidase-1
General function:
Involved in exo-alpha-sialidase activity
Specific function:
Catalyzes the removal of sialic acid (N-acetylneuramic acid) moities from glycoproteins and glycolipids. To be active, it is strictly dependent on its presence in the multienzyme complex. Appears to have a preference for alpha 2-3 and alpha 2-6 sialyl linkage.
Gene Name:
NEU1
Uniprot ID:
Q99519
Molecular weight:
Not Available
Enzyme Details
5. Lactase-phlorizin hydrolase
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
LPH splits lactose in the small intestine.
Gene Name:
LCT
Uniprot ID:
P09848
Molecular weight:
218584.77
Enzyme Details
6. 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
7. 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
8. Alpha-galactosidase A
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GLA
Uniprot ID:
P06280
Molecular weight:
Not Available
Enzyme Details
9. Lactosylceramide alpha-2,3-sialyltransferase
General function:
Involved in sialyltransferase activity
Specific function:
Catalyzes the formation of ganglioside GM3 (alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1, 4-beta-D-glucosylceramide).
Gene Name:
ST3GAL5
Uniprot ID:
Q9UNP4
Molecular weight:
45584.69
Enzyme Details
10. 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

Only showing the first 10 proteins. There are 72 proteins in total.

Show all enzymes and transporters