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Showing metabocard for LacCer(d18:1/16:0) (HMDB0006750)

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enzymes (72) Show 72 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2008-08-06 10:34:46 UTC
Update Date2022-11-30 19:02:48 UTC
HMDB IDHMDB0006750
Secondary Accession Numbers
  • HMDB0004868
  • HMDB0240338
  • HMDB04868
  • HMDB06750
Metabolite Identification
Common NameLacCer(d18:1/16:0)
DescriptionLacCer(d18:1/16:0) 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?1592000690
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006750 (LacCer(d18:1/16:0))


  Mrv1652306122023092D          

 62 63  0  0  0  0            999 V2000
10001.4651 9993.9265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.1796 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8776 9993.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0525 9993.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.7506 9994.3391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7506 9995.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0365 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3224 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6083 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8941 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1800 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4659 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7518 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0376 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3235 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6094 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8953 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1811 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4670 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7529 9994.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0388 9993.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3380 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3380 9992.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6239 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9098 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1957 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4815 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7674 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0533 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3392 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6250 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9109 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1968 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4827 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7685 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0544 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3403 9992.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.6262 9993.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7395 9995.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.3109 9996.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7395 9993.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.1659 9996.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.0252 9996.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.3109 9993.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.1659 9993.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.5925 9995.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8885 9993.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.8782 9992.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.5925 9993.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.7395 9994.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10004.3130 9993.9281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.6009 9994.3392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.6009 9995.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.3130 9995.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10005.0250 9995.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10005.0250 9994.3392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.1659 9993.9281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.4539 9994.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.4539 9995.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.1659 9995.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10007.8780 9995.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.8780 9994.3392    0.0000 C   0  0  1  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 22  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 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
 40 43  1  0  0  0  0
 45 48  1  0  0  0  0
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 55 39  1  1  0  0  0
 54 40  1  6  0  0  0
 56 41  1  6  0  0  0
 51 44  1  1  0  0  0
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 57 62  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 39 59  1  0  0  0  0
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 60 42  1  6  0  0  0
 57 45  1  1  0  0  0
 61 46  1  1  0  0  0
 62 49  1  1  0  0  0
 47  2  1  0  0  0  0
M  END
Download

3D MOL for HMDB0006750 (LacCer(d18:1/16:0))

HMDB0006750
     RDKit          3D
LacCer(d18:1/16:0)
147148  0  0  0  0  0  0  0  0999 V2000
    7.7339    5.9349  -11.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955    5.0603  -10.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376    4.7530  -10.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    3.8817   -9.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    4.4703   -7.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    3.5414   -6.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    4.1034   -5.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    3.2916   -4.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    1.9083   -4.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    1.1665   -2.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465   -0.2342   -2.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.8623   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -2.2873   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -2.8810   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131   -3.9520   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -4.5509    1.1751 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2061   -3.7660    2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3286   -4.6189    1.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7434   -3.2597    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -3.3983    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -2.1595   -0.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3715   -2.1040    0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -1.3605   -0.6088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4246   -2.2643   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -3.3098   -1.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -0.5783   -1.7773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0952    0.5552   -1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    1.7269   -1.8133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7563    2.3138   -2.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223    3.4258   -2.1647 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1314    3.0847   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024    2.3364   -0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    4.4615   -1.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1730    5.0523   -0.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    3.9842   -0.8687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4867    4.5876    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    2.4910   -0.6666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6045    2.1635   -0.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -1.3564   -2.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4695   -2.0389   -3.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -2.3332   -1.7940 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3457   -2.2786   -2.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -5.1326    2.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -5.5100    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -5.4164    1.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -6.0452    3.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -5.5455    3.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -6.1579    5.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   -5.6054    5.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -4.1893    6.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789   -3.4664    6.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4091   -3.3243    5.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -2.6105    5.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5685   -1.2183    6.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080   -0.1058    5.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    0.0427    4.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243    0.2351    5.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    1.4678    6.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    1.5402    7.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    2.7444    8.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821    6.0692  -12.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183    5.4173  -12.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1618    6.9193  -11.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1213    4.1556  -10.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7815    5.6399   -9.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730    4.2747  -11.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780    5.7262  -10.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256    2.9287   -9.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    3.5956   -9.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992    5.4278   -7.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    4.6795   -7.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    3.3123   -6.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986    2.5699   -6.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    4.3064   -5.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    5.1072   -5.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    3.3071   -4.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737    3.8471   -3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735    1.3932   -5.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693    1.9813   -4.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971    1.7458   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    1.2038   -2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486   -0.2605   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677   -0.8482   -3.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635   -0.8091   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -0.2143   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011   -2.8490   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520   -2.3099   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829   -2.4197    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -4.4270   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006750 (LacCer(d18:1/16:0))


  Mrv1652306122023092D          

 62 63  0  0  0  0            999 V2000
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10001.0525 9993.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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10000.7506 9995.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0006750

> <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@H](O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36+,37+,39-,40-,41+,42+,43+,44+,45+,46-/m0/s1

> <INCHI_KEY>
HLIJNIKSBCIDGO-QKLMXXKVSA-N

> <FORMULA>
C46H87NO13

> <MOLECULAR_WEIGHT>
862.1819

> <EXACT_MASS>
861.617741875

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
103.33029232630608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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]hexadecanamide

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
7.323683852333329

> <ALOGPS_LOGS>
-4.86

> <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>
230.60230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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]hexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006750 (LacCer(d18:1/16:0))

HMDB0006750
     RDKit          3D
LacCer(d18:1/16:0)
147148  0  0  0  0  0  0  0  0999 V2000
    7.7339    5.9349  -11.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0006750 (LacCer(d18:1/16:0))

HEADER    PROTEIN                                 12-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JUN-20         0                                  
HETATM    1  C   UNK     0    8669.4028655.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8670.7358656.100   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0    8670.1728653.996   0.000  0.00  0.00           H+0
HETATM    4  N   UNK     0    8668.6318653.996   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8668.0688656.100   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8668.0688657.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8666.7358655.329   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.4028656.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.0698655.329   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.7368656.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8661.4038655.329   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8660.0708656.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8658.7378655.329   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8657.4048656.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8656.0718655.329   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8654.7388656.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8653.4058655.329   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8652.0718656.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8650.7388655.329   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8649.4058656.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8648.0728655.329   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8667.2988653.226   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8667.2988651.786   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8665.9658653.997   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8664.6328653.226   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8663.2998653.997   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8661.9658653.226   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8660.6328653.997   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8659.2998653.226   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8657.9678653.997   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8656.6338653.226   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8655.3008653.997   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8653.9678653.226   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8652.6348653.997   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8651.3018653.226   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8649.9688653.997   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8648.6358653.226   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8647.3028653.997   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0    8677.3808658.403   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0    8674.7148659.939   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0    8677.3808655.330   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0    8680.0438659.939   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0    8676.0478660.710   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0    8674.7148653.793   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0    8680.0438653.793   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0    8682.7068658.403   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0    8672.0598655.330   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0    8681.3738653.025   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0    8682.7068655.330   0.000  0.00  0.00           O+0
HETATM   50  H   UNK     0    8677.3808656.865   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0    8674.7188655.332   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    8673.3888656.100   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0    8673.3888657.635   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0    8674.7188658.402   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    8676.0478657.635   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    8676.0478656.100   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    8680.0438655.332   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0    8678.7148656.100   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0    8678.7148657.635   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    8680.0438658.402   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    8681.3728657.635   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0    8681.3728656.100   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    5                                             
CONECT    2    1   47                                                       
CONECT    3    1                                                            
CONECT    4    1   22                                                       
CONECT    5    1    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    4   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   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                                                            
CONECT   39   55   59                                                       
CONECT   40   43   54                                                       
CONECT   41   56                                                            
CONECT   42   60                                                            
CONECT   43   40                                                            
CONECT   44   51                                                            
CONECT   45   48   57                                                       
CONECT   46   61                                                            
CONECT   47   52    2                                                       
CONECT   48   45                                                            
CONECT   49   62                                                            
CONECT   50   59                                                            
CONECT   51   52   56   44                                                  
CONECT   52   51   53   47                                                  
CONECT   53   52   54                                                       
CONECT   54   55   53   40                                                  
CONECT   55   54   56   39                                                  
CONECT   56   51   55   41                                                  
CONECT   57   62   58   45                                                  
CONECT   58   57   59                                                       
CONECT   59   60   58   39   50                                             
CONECT   60   59   61   42                                                  
CONECT   61   60   62   46                                                  
CONECT   62   57   61   49                                                  
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END
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3D PDB for HMDB0006750 (LacCer(d18:1/16:0))

COMPND    HMDB0006750
HETATM    1  C1  UNL     1       7.734   5.935 -11.519  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.495   5.060 -10.289  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.038   4.753 -10.224  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.617   3.882  -9.087  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.934   4.470  -7.742  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.449   3.541  -6.630  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.763   4.103  -5.280  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.300   3.292  -4.129  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.867   1.908  -4.097  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.344   1.167  -2.880  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.847  -0.234  -2.748  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.277  -0.862  -1.502  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.755  -2.287  -1.326  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.176  -2.881  -0.084  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.413  -3.952  -0.088  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.821  -4.551   1.175  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.206  -3.766   2.264  1.00  0.00           O  
HETATM   18  C17 UNL     1       2.329  -4.619   1.035  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.743  -3.260   0.642  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.444  -3.398   0.191  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.082  -2.160  -0.262  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.372  -2.104   0.091  1.00  0.00           O  
HETATM   23  C20 UNL     1      -2.260  -1.360  -0.609  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.425  -2.264  -1.048  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.005  -3.310  -1.858  1.00  0.00           O  
HETATM   26  C22 UNL     1      -1.755  -0.578  -1.777  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.095   0.555  -1.301  1.00  0.00           O  
HETATM   28  C23 UNL     1      -1.709   1.727  -1.813  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.756   2.314  -2.601  1.00  0.00           O  
HETATM   30  C24 UNL     1      -0.122   3.426  -2.165  1.00  0.00           C  
HETATM   31  C25 UNL     1       1.131   3.085  -1.365  1.00  0.00           C  
HETATM   32  O7  UNL     1       0.902   2.336  -0.245  1.00  0.00           O  
HETATM   33  C26 UNL     1      -0.961   4.462  -1.500  1.00  0.00           C  
HETATM   34  O8  UNL     1      -0.173   5.052  -0.481  1.00  0.00           O  
HETATM   35  C27 UNL     1      -2.223   3.984  -0.869  1.00  0.00           C  
HETATM   36  O9  UNL     1      -2.487   4.588   0.367  1.00  0.00           O  
HETATM   37  C28 UNL     1      -2.231   2.491  -0.667  1.00  0.00           C  
HETATM   38  O10 UNL     1      -3.605   2.163  -0.506  1.00  0.00           O  
HETATM   39  C29 UNL     1      -0.768  -1.356  -2.582  1.00  0.00           C  
HETATM   40  O11 UNL     1      -1.470  -2.039  -3.625  1.00  0.00           O  
HETATM   41  C30 UNL     1       0.001  -2.333  -1.794  1.00  0.00           C  
HETATM   42  O12 UNL     1       1.346  -2.279  -2.192  1.00  0.00           O  
HETATM   43  N1  UNL     1       1.632  -5.133   2.168  1.00  0.00           N  
HETATM   44  C31 UNL     1       0.290  -5.510   2.282  1.00  0.00           C  
HETATM   45  O13 UNL     1      -0.515  -5.416   1.348  1.00  0.00           O  
HETATM   46  C32 UNL     1      -0.202  -6.045   3.593  1.00  0.00           C  
HETATM   47  C33 UNL     1      -1.589  -5.545   3.929  1.00  0.00           C  
HETATM   48  C34 UNL     1      -2.081  -6.158   5.197  1.00  0.00           C  
HETATM   49  C35 UNL     1      -3.400  -5.605   5.698  1.00  0.00           C  
HETATM   50  C36 UNL     1      -3.167  -4.189   6.101  1.00  0.00           C  
HETATM   51  C37 UNL     1      -4.379  -3.466   6.615  1.00  0.00           C  
HETATM   52  C38 UNL     1      -5.409  -3.324   5.493  1.00  0.00           C  
HETATM   53  C39 UNL     1      -6.621  -2.610   5.932  1.00  0.00           C  
HETATM   54  C40 UNL     1      -6.568  -1.218   6.403  1.00  0.00           C  
HETATM   55  C41 UNL     1      -6.208  -0.106   5.532  1.00  0.00           C  
HETATM   56  C42 UNL     1      -4.880   0.043   4.931  1.00  0.00           C  
HETATM   57  C43 UNL     1      -3.724   0.235   5.866  1.00  0.00           C  
HETATM   58  C44 UNL     1      -3.877   1.468   6.751  1.00  0.00           C  
HETATM   59  C45 UNL     1      -2.639   1.540   7.653  1.00  0.00           C  
HETATM   60  C46 UNL     1      -2.703   2.744   8.561  1.00  0.00           C  
HETATM   61  H1  UNL     1       6.782   6.069 -12.108  1.00  0.00           H  
HETATM   62  H2  UNL     1       8.418   5.417 -12.245  1.00  0.00           H  
HETATM   63  H3  UNL     1       8.162   6.919 -11.274  1.00  0.00           H  
HETATM   64  H4  UNL     1       8.121   4.156 -10.414  1.00  0.00           H  
HETATM   65  H5  UNL     1       7.781   5.640  -9.374  1.00  0.00           H  
HETATM   66  H6  UNL     1       5.773   4.275 -11.208  1.00  0.00           H  
HETATM   67  H7  UNL     1       5.478   5.726 -10.205  1.00  0.00           H  
HETATM   68  H8  UNL     1       6.226   2.929  -9.175  1.00  0.00           H  
HETATM   69  H9  UNL     1       4.565   3.596  -9.209  1.00  0.00           H  
HETATM   70  H10 UNL     1       5.399   5.428  -7.623  1.00  0.00           H  
HETATM   71  H11 UNL     1       7.006   4.680  -7.606  1.00  0.00           H  
HETATM   72  H12 UNL     1       4.384   3.312  -6.776  1.00  0.00           H  
HETATM   73  H13 UNL     1       5.999   2.570  -6.737  1.00  0.00           H  
HETATM   74  H14 UNL     1       6.859   4.306  -5.164  1.00  0.00           H  
HETATM   75  H15 UNL     1       5.255   5.107  -5.221  1.00  0.00           H  
HETATM   76  H16 UNL     1       4.184   3.307  -4.117  1.00  0.00           H  
HETATM   77  H17 UNL     1       5.574   3.847  -3.183  1.00  0.00           H  
HETATM   78  H18 UNL     1       5.574   1.393  -5.046  1.00  0.00           H  
HETATM   79  H19 UNL     1       6.969   1.981  -4.093  1.00  0.00           H  
HETATM   80  H20 UNL     1       5.697   1.746  -1.980  1.00  0.00           H  
HETATM   81  H21 UNL     1       4.242   1.204  -2.836  1.00  0.00           H  
HETATM   82  H22 UNL     1       6.949  -0.261  -2.653  1.00  0.00           H  
HETATM   83  H23 UNL     1       5.568  -0.848  -3.653  1.00  0.00           H  
HETATM   84  H24 UNL     1       4.163  -0.809  -1.568  1.00  0.00           H  
HETATM   85  H25 UNL     1       5.557  -0.214  -0.644  1.00  0.00           H  
HETATM   86  H26 UNL     1       5.401  -2.849  -2.229  1.00  0.00           H  
HETATM   87  H27 UNL     1       6.852  -2.310  -1.332  1.00  0.00           H  
HETATM   88  H28 UNL     1       5.383  -2.420   0.876  1.00  0.00           H  
HETATM   89  H29 UNL     1       4.204  -4.427  -1.037  1.00  0.00           H  
HETATM   90  H30 UNL     1       4.265  -5.541   1.286  1.00  0.00           H  
HETATM   91  H31 UNL     1       3.464  -3.537   2.869  1.00  0.00           H  
HETATM   92  H32 UNL     1       2.078  -5.228   0.105  1.00  0.00           H  
HETATM   93  H33 UNL     1       1.830  -2.507   1.426  1.00  0.00           H  
HETATM   94  H34 UNL     1       2.396  -2.902  -0.207  1.00  0.00           H  
HETATM   95  H35 UNL     1       0.630  -1.393   0.046  1.00  0.00           H  
HETATM   96  H36 UNL     1      -2.785  -0.598   0.055  1.00  0.00           H  
HETATM   97  H37 UNL     1      -4.200  -1.666  -1.597  1.00  0.00           H  
HETATM   98  H38 UNL     1      -3.918  -2.723  -0.175  1.00  0.00           H  
HETATM   99  H39 UNL     1      -3.653  -3.557  -2.560  1.00  0.00           H  
HETATM  100  H40 UNL     1      -2.623  -0.260  -2.429  1.00  0.00           H  
HETATM  101  H41 UNL     1      -2.575   1.399  -2.464  1.00  0.00           H  
HETATM  102  H42 UNL     1       0.297   3.916  -3.103  1.00  0.00           H  
HETATM  103  H43 UNL     1       1.880   2.620  -2.044  1.00  0.00           H  
HETATM  104  H44 UNL     1       1.588   4.057  -1.039  1.00  0.00           H  
HETATM  105  H45 UNL     1       0.640   2.875   0.518  1.00  0.00           H  
HETATM  106  H46 UNL     1      -1.171   5.314  -2.210  1.00  0.00           H  
HETATM  107  H47 UNL     1      -0.628   5.863  -0.138  1.00  0.00           H  
HETATM  108  H48 UNL     1      -3.075   4.311  -1.522  1.00  0.00           H  
HETATM  109  H49 UNL     1      -1.779   4.345   1.037  1.00  0.00           H  
HETATM  110  H50 UNL     1      -1.761   2.180   0.278  1.00  0.00           H  
HETATM  111  H51 UNL     1      -3.791   1.657   0.297  1.00  0.00           H  
HETATM  112  H52 UNL     1      -0.083  -0.663  -3.161  1.00  0.00           H  
HETATM  113  H53 UNL     1      -0.753  -2.483  -4.176  1.00  0.00           H  
HETATM  114  H54 UNL     1      -0.316  -3.374  -2.033  1.00  0.00           H  
HETATM  115  H55 UNL     1       1.465  -2.501  -3.134  1.00  0.00           H  
HETATM  116  H56 UNL     1       2.266  -5.239   3.055  1.00  0.00           H  
HETATM  117  H57 UNL     1       0.501  -5.712   4.376  1.00  0.00           H  
HETATM  118  H58 UNL     1      -0.170  -7.165   3.588  1.00  0.00           H  
HETATM  119  H59 UNL     1      -1.680  -4.463   3.838  1.00  0.00           H  
HETATM  120  H60 UNL     1      -2.246  -5.962   3.106  1.00  0.00           H  
HETATM  121  H61 UNL     1      -2.195  -7.258   5.117  1.00  0.00           H  
HETATM  122  H62 UNL     1      -1.335  -5.872   5.995  1.00  0.00           H  
HETATM  123  H63 UNL     1      -4.228  -5.746   5.007  1.00  0.00           H  
HETATM  124  H64 UNL     1      -3.618  -6.180   6.636  1.00  0.00           H  
HETATM  125  H65 UNL     1      -2.669  -3.616   5.292  1.00  0.00           H  
HETATM  126  H66 UNL     1      -2.449  -4.233   6.980  1.00  0.00           H  
HETATM  127  H67 UNL     1      -4.868  -4.215   7.348  1.00  0.00           H  
HETATM  128  H68 UNL     1      -4.159  -2.556   7.148  1.00  0.00           H  
HETATM  129  H69 UNL     1      -4.957  -3.009   4.539  1.00  0.00           H  
HETATM  130  H70 UNL     1      -5.722  -4.396   5.281  1.00  0.00           H  
HETATM  131  H71 UNL     1      -7.088  -3.261   6.742  1.00  0.00           H  
HETATM  132  H72 UNL     1      -7.366  -2.683   5.073  1.00  0.00           H  
HETATM  133  H73 UNL     1      -5.919  -1.162   7.364  1.00  0.00           H  
HETATM  134  H74 UNL     1      -7.589  -0.958   6.860  1.00  0.00           H  
HETATM  135  H75 UNL     1      -6.955  -0.099   4.663  1.00  0.00           H  
HETATM  136  H76 UNL     1      -6.531   0.860   6.064  1.00  0.00           H  
HETATM  137  H77 UNL     1      -4.895   0.986   4.276  1.00  0.00           H  
HETATM  138  H78 UNL     1      -4.642  -0.777   4.253  1.00  0.00           H  
HETATM  139  H79 UNL     1      -2.843   0.504   5.182  1.00  0.00           H  
HETATM  140  H80 UNL     1      -3.399  -0.617   6.434  1.00  0.00           H  
HETATM  141  H81 UNL     1      -3.876   2.405   6.156  1.00  0.00           H  
HETATM  142  H82 UNL     1      -4.810   1.443   7.331  1.00  0.00           H  
HETATM  143  H83 UNL     1      -1.731   1.583   7.022  1.00  0.00           H  
HETATM  144  H84 UNL     1      -2.628   0.596   8.250  1.00  0.00           H  
HETATM  145  H85 UNL     1      -1.695   2.923   9.004  1.00  0.00           H  
HETATM  146  H86 UNL     1      -3.019   3.659   7.980  1.00  0.00           H  
HETATM  147  H87 UNL     1      -3.387   2.530   9.399  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9   76   77
CONECT    9   10   78   79
CONECT   10   11   80   81
CONECT   11   12   82   83
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   15   88
CONECT   15   16   89
CONECT   16   17   18   90
CONECT   17   91
CONECT   18   19   43   92
CONECT   19   20   93   94
CONECT   20   21
CONECT   21   22   41   95
CONECT   22   23
CONECT   23   24   26   96
CONECT   24   25   97   98
CONECT   25   99
CONECT   26   27   39  100
CONECT   27   28
CONECT   28   29   37  101
CONECT   29   30
CONECT   30   31   33  102
CONECT   31   32  103  104
CONECT   32  105
CONECT   33   34   35  106
CONECT   34  107
CONECT   35   36   37  108
CONECT   36  109
CONECT   37   38  110
CONECT   38  111
CONECT   39   40   41  112
CONECT   40  113
CONECT   41   42  114
CONECT   42  115
CONECT   43   44  116
CONECT   44   45   45   46
CONECT   46   47  117  118
CONECT   47   48  119  120
CONECT   48   49  121  122
CONECT   49   50  123  124
CONECT   50   51  125  126
CONECT   51   52  127  128
CONECT   52   53  129  130
CONECT   53   54  131  132
CONECT   54   55  133  134
CONECT   55   56  135  136
CONECT   56   57  137  138
CONECT   57   58  139  140
CONECT   58   59  141  142
CONECT   59   60  143  144
CONECT   60  145  146  147
END
Download

SMILES for HMDB0006750 (LacCer(d18:1/16:0))

[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@H](O)\C=C\CCCCCCCCCCCCC
Download

INCHI for HMDB0006750 (LacCer(d18:1/16:0))

InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36+,37+,39-,40-,41+,42+,43+,44+,45+,46-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
LacCer(d18:1/16:0)ChEBI
N-(Hexadecanoyl)-1-b-lactosyl-sphing-4-enineChEBI
1-O-(4-O-b-D-Galactopyranosyl-b-D-glucopyranosyl)-ceramideHMDB
1-O-(4-O-beta-D-Galactopyranosyl-beta-glucopyranosyl)ceramideHMDB
1-O-(4-O-beta-D-Galactopyranosyl-beta-D-glucopyranosyl)-ceramideHMDB
beta-D-Galactosyl-1,4-beta-D-glucosylceramideHMDB
beta-D-Galactosyl-1,4-beta-D-glucosramideHMDB
CDHHMDB
CDW17 AntigenHMDB
Cytopylin HHMDB
D-Galactosyl-1,4-beta-D-glucosylceramideHMDB
Gal-beta1->4GLC-beta1->1'cerHMDB
LacCerHMDB
Lactosyl ceramide (d18:1/16:0)HMDB
Lactosyl-N-acylsphingosineHMDB
LactosylceramideHMDB
N-(Hexadecanoyl)-1-beta-lactosyl-sphing-4-enineHMDB
b-D-Galactosyl-(1->4)-b-D-glucosyl-(11)-N-hexadecanoylsphingosineGenerator, HMDB
β-D-Galactosyl-(1->4)-β-D-glucosyl-(11)-N-hexadecanoylsphingosineGenerator, HMDB
Lactosyl-N-palmitoyl-sphingosineHMDB
N-(Hexadecanoyl)-1-β-lactosyl-sphing-4-enineMetBuilder
Lactosylceramide(d18:1/16:0)MetBuilder
N-(Hexadecanoyl)-1-β-lactosyl-sphingosineMetBuilder
N-(Hexadecanoyl)-1-β-lactosyl-D-erythro-sphingosineMetBuilder
N-(Hexadecanoyl)-1-β-lactosyl-4-sphingenineMetBuilder
N-(Hexadecanoyl)-1-β-lactosyl-D-sphingosineMetBuilder
N-(Hexadecanoyl)-1-β-lactosyl-sphingenineMetBuilder
N-(Hexadecanoyl)-1-β-lactosyl-erythro-4-sphingenineMetBuilder
Chemical FormulaC46H87NO13
Average Molecular Weight862.1819
Monoisotopic Molecular Weight861.617741875
IUPAC NameN-[(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]hexadecanamide
Traditional NameN-[(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]hexadecanamide
CAS Registry Number4201-62-1
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@H](O)\C=C\CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36+,37+,39-,40-,41+,42+,43+,44+,45+,46-/m0/s1
InChI KeyHLIJNIKSBCIDGO-QKLMXXKVSA-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:84758 )
Ontology
Physiological effect
Health effect
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
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 Solubility0.012 g/LALOGPS
logP5.81ALOGPS
logP7.32ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area227.86 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity230.6 m³·mol⁻¹ChemAxon
Polarizability103.33 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]+292.91530932474
DeepCCS[M-H]-291.19230932474
DeepCCS[M-2H]-325.22830932474
DeepCCS[M+Na]+299.24530932474
AllCCS[M+H]+299.632859911
AllCCS[M+H-H2O]+299.832859911
AllCCS[M+NH4]+299.432859911
AllCCS[M+Na]+299.332859911
AllCCS[M-H]-308.432859911
AllCCS[M+Na-2H]-313.432859911
AllCCS[M+HCOO]-319.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LacCer(d18:1/16:0)[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@H](O)\C=C\CCCCCCCCCCCCC4519.1Standard polar33892256
LacCer(d18:1/16:0)[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@H](O)\C=C\CCCCCCCCCCCCC5938.4Standard non polar33892256
LacCer(d18:1/16:0)[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@H](O)\C=C\CCCCCCCCCCCCC6548.2Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/16:0) 10V, Positive-QTOFsplash10-0gwf-0020037290-21dca1ca5fd13c57f9d92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/16:0) 20V, Positive-QTOFsplash10-0089-0140259220-32ec01568647af1e8a9b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/16:0) 40V, Positive-QTOFsplash10-03di-1590725520-ad1444f1d366d916d1a32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/16:0) 10V, Negative-QTOFsplash10-03dl-0311045190-e794a5691906a48c5dcb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/16:0) 20V, Negative-QTOFsplash10-0fhd-2412229030-6bae8d2533cd960334a22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/16:0) 40V, Negative-QTOFsplash10-0h00-4910122000-20bac4f86c3c317869722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/16:0) 10V, Negative-QTOFsplash10-03di-0101002090-4b261587f6c949cba5762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/16:0) 20V, Negative-QTOFsplash10-090u-5490031140-beeab0c6c4f152a1f39c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/16:0) 40V, Negative-QTOFsplash10-053j-2190100000-c3201464db308f2c1e3f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/16:0) 10V, Positive-QTOFsplash10-0w99-1500092550-ed0029181dab77c822342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/16:0) 20V, Positive-QTOFsplash10-01x0-3900043010-66d92e16856ff8a310542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/16:0) 40V, Positive-QTOFsplash10-0ikc-3930132100-ee1522004d9ee686651d2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024055
KNApSAcK IDNot Available
Chemspider ID24765743
KEGG Compound IDC01290
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477895
PDB IDNot Available
ChEBI ID84758
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. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

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