Hmdb loader

Showing metabocard for Lactosyceramide (d18:1/18:1(9Z)) (HMDB0011592)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (59) Show 59 proteinsXML
enzymes (59) Show 59 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-01-27 10:44:06 UTC
Update Date2022-03-07 02:51:12 UTC
HMDB IDHMDB0011592
Secondary Accession Numbers
  • HMDB0004867
  • HMDB04867
  • HMDB11592
Metabolite Identification
Common NameLactosyceramide (d18:1/18:1(9Z))
DescriptionLactosylceramide (d18:1/18:1(9Z)) 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?1582752926
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011592 (Lactosyceramide (d18:1/18:1(9Z)))


  Mrv0541 02241201462D          

 64 65  0  0  1  0            999 V2000
    9.0591  -17.2572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0808  -16.4432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3318  -17.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7482  -17.6859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7862  -16.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3697  -16.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318  -18.0496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4755  -17.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7265  -18.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4973  -16.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6697  -16.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9207  -17.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045  -18.8744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1756  -17.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2190  -16.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044  -18.0170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8828  -19.2599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2015  -19.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9354  -16.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881  -18.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5042  -17.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611  -20.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6463  -16.0741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4501  -19.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042  -18.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3734  -16.4811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1613  -15.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0898  -16.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9468  -17.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062  -16.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171  -16.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2389  -16.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9553  -16.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6717  -16.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3881  -16.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1099  -16.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8208  -15.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5426  -16.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2534  -15.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9807  -16.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6916  -15.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4135  -16.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1244  -15.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1099  -15.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8385  -17.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0219  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3074  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5929  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8784  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1640  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4494  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7350  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0205  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3060  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5916  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8771  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1626  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4481  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7336  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0192  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3047  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5902  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8758  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8758  -14.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  1  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  1  1  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  2  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
 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
  8 10  1  0  0  0  0
 17 20  1  0  0  0  0
 23 44  1  1  0  0  0
 26 45  1  6  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  2  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  2  0  0  0  0
 27 63  1  0  0  0  0
M  END
Download

3D MOL for HMDB0011592 (Lactosyceramide (d18:1/18:1(9Z)))

HMDB0011592
     RDKit          3D
Lactosyceramide (d18:1/18:1(9Z))
151152  0  0  0  0  0  0  0  0999 V2000
    1.9267    6.5348    6.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.1369    6.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    4.9366    5.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    3.7927    6.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    2.3883    6.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    1.5717    6.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.7810    6.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.7382    5.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    1.9627    5.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    2.9356    5.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    3.9709    4.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    3.9954    2.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    4.9833    2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    4.8693    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    4.3708    1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    2.9570    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    2.0044    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    1.7208   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    2.2216    0.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    0.7756   -1.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    0.5315   -1.7832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7484    0.2933   -3.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989    1.2055   -4.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    1.4675   -4.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3108    2.7285   -3.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    3.0400   -3.8459 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8046    4.4066   -4.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    5.4061   -3.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    2.0373   -4.5179 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9860    0.9928   -3.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.8396   -3.7863 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6328   -0.4673   -4.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140   -0.8940   -4.0026 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0328   -2.0344   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -2.4572   -2.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587    0.1998   -3.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0646   -0.4240   -3.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    1.0069   -2.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9562    0.6555   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775    1.0176   -2.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4497    2.2752   -1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    1.4493   -5.7904 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3031    2.2040   -6.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    1.4308   -5.7187 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9924    0.2788   -6.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -0.5845   -1.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6916   -0.1514    0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.8725   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428   -2.9674   -1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -4.2813   -1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -5.3353   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -5.5058   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -6.5456   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997   -6.7960   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775   -5.6103   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0526   -4.9464   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340   -5.8838    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0209   -5.3967    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9247   -4.2814    2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383   -2.9141    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6757   -1.9105    2.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3096   -0.5641    1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    7.2621    6.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    6.6647    6.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    6.5859    5.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    5.0692    7.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    4.4304    6.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    5.9233    6.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    4.9680    4.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553    3.9907    5.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    3.9427    7.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    2.2719    4.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    1.7870    6.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    1.6151    7.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.4432    6.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    0.8345    7.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    2.5750    7.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    0.7244    5.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    2.4742    4.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    1.2718    6.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    3.0138    5.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    4.9582    4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    4.0271    4.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    2.9958    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    4.2484    3.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    5.1863    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245    6.0281    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    4.6046    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    6.0349    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    5.0197    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    4.6909    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    2.9147    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    2.5338    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    2.3472   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    1.0099    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    0.3129   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    1.4427   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    0.1566   -3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -0.7475   -3.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    0.7767   -3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    3.1794   -2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866    4.6970   -4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    4.4025   -5.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.3883   -4.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    2.5604   -4.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    1.5772   -4.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -1.2919   -4.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378   -2.9116   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414   -1.6987   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -3.4508   -2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021    0.7950   -4.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6831    0.1919   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814    2.0803   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897    0.2959   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    0.2659   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    2.1465   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    0.4251   -5.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    1.6183   -7.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    2.2696   -6.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -0.2823   -5.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336   -0.6631   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    0.3886    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -1.9483   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -2.8845   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -4.5915   -2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -4.2695   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -5.0142    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -6.2874   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -4.5232   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -5.7965   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -7.4960   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -6.2860    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -7.6062   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -7.1937   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7797   -5.9308   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449   -4.8423   -2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -4.5490    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6962   -4.0955   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753   -6.8872    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7348   -6.2239    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063   -6.3228    2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0252   -5.1234    2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0136   -4.5547    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -4.1582    3.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219   -2.5632    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9220   -2.9062    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6787   -2.2118    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5366   -1.9281    3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2465    0.0465    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4780   -0.1089    2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0390   -0.7464    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 29 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 21 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 44 24  1  0
 40 31  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  0
 10 81  1  0
 11 82  1  0
 11 83  1  0
 12 84  1  0
 12 85  1  0
 13 86  1  0
 13 87  1  0
 14 88  1  0
 14 89  1  0
 15 90  1  0
 15 91  1  0
 16 92  1  0
 16 93  1  0
 17 94  1  0
 17 95  1  0
 20 96  1  0
 21 97  1  6
 22 98  1  0
 22 99  1  0
 24100  1  1
 26101  1  1
 27102  1  0
 27103  1  0
 28104  1  0
 29105  1  6
 31106  1  6
 33107  1  6
 34108  1  0
 34109  1  0
 35110  1  0
 36111  1  6
 37112  1  0
 38113  1  6
 39114  1  0
 40115  1  1
 41116  1  0
 42117  1  6
 43118  1  0
 44119  1  6
 45120  1  0
 46121  1  6
 47122  1  0
 48123  1  0
 49124  1  0
 50125  1  0
 50126  1  0
 51127  1  0
 51128  1  0
 52129  1  0
 52130  1  0
 53131  1  0
 53132  1  0
 54133  1  0
 54134  1  0
 55135  1  0
 55136  1  0
 56137  1  0
 56138  1  0
 57139  1  0
 57140  1  0
 58141  1  0
 58142  1  0
 59143  1  0
 59144  1  0
 60145  1  0
 60146  1  0
 61147  1  0
 61148  1  0
 62149  1  0
 62150  1  0
 62151  1  0
M  END
Download

3D SDF for HMDB0011592 (Lactosyceramide (d18:1/18:1(9Z)))


  Mrv0541 02241201462D          

 64 65  0  0  1  0            999 V2000
    9.0591  -17.2572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0808  -16.4432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3318  -17.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7482  -17.6859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7862  -16.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3697  -16.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318  -18.0496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4755  -17.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7265  -18.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4973  -16.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6697  -16.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9207  -17.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045  -18.8744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1756  -17.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2190  -16.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2044  -18.0170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8828  -19.2599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2015  -19.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9354  -16.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881  -18.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5042  -17.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611  -20.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6463  -16.0741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4501  -19.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042  -18.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3734  -16.4811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1613  -15.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0898  -16.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9468  -17.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062  -16.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171  -16.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2389  -16.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9553  -16.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6717  -16.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3881  -16.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1099  -16.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8208  -15.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5426  -16.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2534  -15.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9807  -16.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6916  -15.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4135  -16.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1244  -15.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1099  -15.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8385  -17.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0219  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3074  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5929  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8784  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1640  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4494  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7350  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0205  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3060  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5916  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8771  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1626  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4481  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7336  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0192  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3047  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5902  -15.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8758  -15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8758  -14.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  1  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  1  1  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  2  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
 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
  8 10  1  0  0  0  0
 17 20  1  0  0  0  0
 23 44  1  1  0  0  0
 26 45  1  6  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  2  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  2  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011592

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H89NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h17-18,29,31,36-39,41-48,50-52,54-58H,3-16,19-28,30,32-35H2,1-2H3,(H,49,53)/b18-17-,31-29+/t36-,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48-/m0/s1

> <INCHI_KEY>
YVBUQOZKCCPFCZ-HSVHIEHGSA-N

> <FORMULA>
C48H89NO13

> <MOLECULAR_WEIGHT>
888.2192

> <EXACT_MASS>
887.633391939

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
105.81856458169052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-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]octadec-9-enamide

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
7.850899525666665

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.443259959459798

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.920661151376102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813779338405872

> <JCHEM_POLAR_SURFACE_AREA>
227.85999999999999

> <JCHEM_REFRACTIVITY>
240.92090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-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]octadec-9-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011592 (Lactosyceramide (d18:1/18:1(9Z)))

HMDB0011592
     RDKit          3D
Lactosyceramide (d18:1/18:1(9Z))
151152  0  0  0  0  0  0  0  0999 V2000
    1.9267    6.5348    6.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.1369    6.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    4.9366    5.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    3.7927    6.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    2.3883    6.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    1.5717    6.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.7810    6.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.7382    5.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    1.9627    5.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    2.9356    5.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    3.9709    4.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    3.9954    2.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    4.9833    2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    4.8693    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897    4.3708    1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    2.9570    1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    2.0044    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    1.7208   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    2.2216    0.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    0.7756   -1.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    0.5315   -1.7832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7484    0.2933   -3.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989    1.2055   -4.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    1.4675   -4.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3108    2.7285   -3.7628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    3.0400   -3.8459 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8046    4.4066   -4.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    5.4061   -3.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    2.0373   -4.5179 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9860    0.9928   -3.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.8396   -3.7863 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6328   -0.4673   -4.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140   -0.8940   -4.0026 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0328   -2.0344   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -2.4572   -2.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587    0.1998   -3.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0646   -0.4240   -3.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    1.0069   -2.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9562    0.6555   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775    1.0176   -2.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4497    2.2752   -1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    1.4493   -5.7904 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3031    2.2040   -6.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    1.4308   -5.7187 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9924    0.2788   -6.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -0.5845   -1.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6916   -0.1514    0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.8725   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428   -2.9674   -1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -4.2813   -1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -5.3353   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -5.5058   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -6.5456   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997   -6.7960   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775   -5.6103   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0526   -4.9464   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340   -5.8838    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0209   -5.3967    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9247   -4.2814    2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383   -2.9141    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6757   -1.9105    2.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3096   -0.5641    1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    7.2621    6.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    6.6647    6.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    6.5859    5.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    5.0692    7.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    4.4304    6.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    5.9233    6.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    4.9680    4.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553    3.9907    5.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    3.9427    7.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    2.2719    4.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045    1.7870    6.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    1.6151    7.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.4432    6.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    0.8345    7.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    2.5750    7.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    0.7244    5.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    2.4742    4.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700    1.2718    6.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    3.0138    5.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    4.9582    4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    4.0271    4.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    2.9958    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    4.2484    3.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    5.1863    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245    6.0281    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    4.6046    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    6.0349    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    5.0197    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    4.6909    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    2.9147    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    2.5338    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    2.3472   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    1.0099    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    0.3129   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    1.4427   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    0.1566   -3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -0.7475   -3.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    0.7767   -3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    3.1794   -2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866    4.6970   -4.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    4.4025   -5.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.3883   -4.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    2.5604   -4.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    1.5772   -4.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -1.2919   -4.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378   -2.9116   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414   -1.6987   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -3.4508   -2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021    0.7950   -4.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6831    0.1919   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814    2.0803   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897    0.2959   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    0.2659   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    2.1465   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    0.4251   -5.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    1.6183   -7.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605    2.2696   -6.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -0.2823   -5.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336   -0.6631   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    0.3886    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -1.9483   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -2.8845   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -4.5915   -2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -4.2695   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -5.0142    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -6.2874   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -4.5232   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -5.7965   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -7.4960   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -6.2860    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763   -7.6062   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -7.1937   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7797   -5.9308   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449   -4.8423   -2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -4.5490    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6962   -4.0955   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753   -6.8872    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7348   -6.2239    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3063   -6.3228    2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0252   -5.1234    2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0136   -4.5547    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -4.1582    3.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6219   -2.5632    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9220   -2.9062    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6787   -2.2118    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5366   -1.9281    3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2465    0.0465    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4780   -0.1089    2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0390   -0.7464    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 29 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 21 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 44 24  1  0
 40 31  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  0
 10 81  1  0
 11 82  1  0
 11 83  1  0
 12 84  1  0
 12 85  1  0
 13 86  1  0
 13 87  1  0
 14 88  1  0
 14 89  1  0
 15 90  1  0
 15 91  1  0
 16 92  1  0
 16 93  1  0
 17 94  1  0
 17 95  1  0
 20 96  1  0
 21 97  1  6
 22 98  1  0
 22 99  1  0
 24100  1  1
 26101  1  1
 27102  1  0
 27103  1  0
 28104  1  0
 29105  1  6
 31106  1  6
 33107  1  6
 34108  1  0
 34109  1  0
 35110  1  0
 36111  1  6
 37112  1  0
 38113  1  6
 39114  1  0
 40115  1  1
 41116  1  0
 42117  1  6
 43118  1  0
 44119  1  6
 45120  1  0
 46121  1  6
 47122  1  0
 48123  1  0
 49124  1  0
 50125  1  0
 50126  1  0
 51127  1  0
 51128  1  0
 52129  1  0
 52130  1  0
 53131  1  0
 53132  1  0
 54133  1  0
 54134  1  0
 55135  1  0
 55136  1  0
 56137  1  0
 56138  1  0
 57139  1  0
 57140  1  0
 58141  1  0
 58142  1  0
 59143  1  0
 59144  1  0
 60145  1  0
 60146  1  0
 61147  1  0
 61148  1  0
 62149  1  0
 62150  1  0
 62151  1  0
M  END
Download

PDB for HMDB0011592 (Lactosyceramide (d18:1/18:1(9Z)))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      16.910 -32.213   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.951 -30.694   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.553 -32.953   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      18.197 -33.014   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      18.268 -29.964   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.623 -29.904   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.246 -33.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.554 -32.274   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.156 -34.543   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      19.595 -30.755   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.317 -30.704   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.919 -32.902   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.195 -35.232   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.861 -33.085   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      20.942 -30.036   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.582 -33.632   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.848 -35.952   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.309 -35.790   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.279 -30.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.551 -35.172   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.275 -32.842   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.807 -37.491   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      23.606 -30.005   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.174 -35.911   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.968 -33.632   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      24.964 -30.765   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      24.568 -28.795   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      26.301 -29.975   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      24.167 -31.810   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      27.638 -30.734   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.965 -29.955   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.313 -30.714   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.650 -29.924   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.987 -30.684   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.324 -29.894   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.672 -30.643   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.999 -29.863   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.346 -30.623   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.673 -29.843   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.031 -30.593   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.358 -29.823   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.705 -30.572   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.032 -29.792   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      22.605 -28.802   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      25.832 -31.919   0.000  0.00  0.00           H+0
HETATM   46  C   UNK     0      48.574 -28.025   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      47.240 -28.795   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      45.907 -28.025   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      44.573 -28.795   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      43.239 -28.025   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      41.906 -28.795   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      40.572 -28.025   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.238 -28.795   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.905 -28.025   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      36.571 -28.025   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.237 -28.795   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      33.904 -28.025   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.570 -28.795   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      31.236 -28.025   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      29.903 -28.795   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      28.569 -28.025   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      27.235 -28.795   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      25.901 -28.025   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      25.901 -26.485   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   14   10                                                  
CONECT    9    4                                                            
CONECT   10    5   15    8                                                  
CONECT   11    6                                                            
CONECT   12    7   16                                                       
CONECT   13    7   17   18                                                  
CONECT   14    8                                                            
CONECT   15   10   19                                                       
CONECT   16   12   20   21                                                  
CONECT   17   13   22   20                                                  
CONECT   18   13                                                            
CONECT   19   15   23                                                       
CONECT   20   16   24   17                                                  
CONECT   21   16   25                                                       
CONECT   22   17                                                            
CONECT   23   19   26   27   44                                             
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   23   28   29   45                                             
CONECT   27   23   63                                                       
CONECT   28   26   30                                                       
CONECT   29   26                                                            
CONECT   30   28   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   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   23                                                            
CONECT   45   26                                                            
CONECT   46   47                                                            
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   27                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END
Download

3D PDB for HMDB0011592 (Lactosyceramide (d18:1/18:1(9Z)))

COMPND    HMDB0011592
HETATM    1  C1  UNL     1       1.927   6.535   6.145  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.425   5.137   6.634  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.737   4.937   5.984  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.594   3.793   6.257  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.294   2.388   6.063  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.345   1.572   6.798  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.899   1.781   6.842  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.223   1.738   5.467  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.210   1.963   5.707  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.914   2.936   5.181  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.412   3.971   4.254  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.260   3.995   2.968  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.771   4.983   2.009  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.370   4.869   1.130  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.690   4.371   1.486  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.987   2.957   1.743  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.899   2.004   0.615  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.655   1.721  -0.042  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.451   2.222   0.246  1.00  0.00           O  
HETATM   20  N1  UNL     1       0.574   0.776  -1.153  1.00  0.00           N  
HETATM   21  C19 UNL     1      -0.667   0.532  -1.783  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.748   0.293  -3.231  1.00  0.00           C  
HETATM   23  O2  UNL     1      -0.299   1.206  -4.103  1.00  0.00           O  
HETATM   24  C21 UNL     1       1.015   1.468  -4.273  1.00  0.00           C  
HETATM   25  O3  UNL     1       1.311   2.728  -3.763  1.00  0.00           O  
HETATM   26  C22 UNL     1       2.659   3.040  -3.846  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.805   4.407  -4.530  1.00  0.00           C  
HETATM   28  O4  UNL     1       2.156   5.406  -3.804  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.499   2.037  -4.518  1.00  0.00           C  
HETATM   30  O5  UNL     1       3.986   0.993  -3.768  1.00  0.00           O  
HETATM   31  C25 UNL     1       5.367   0.840  -3.786  1.00  0.00           C  
HETATM   32  O6  UNL     1       5.633  -0.467  -4.177  1.00  0.00           O  
HETATM   33  C26 UNL     1       6.914  -0.894  -4.003  1.00  0.00           C  
HETATM   34  C27 UNL     1       7.033  -2.034  -3.013  1.00  0.00           C  
HETATM   35  O7  UNL     1       8.355  -2.457  -2.878  1.00  0.00           O  
HETATM   36  C28 UNL     1       7.859   0.200  -3.579  1.00  0.00           C  
HETATM   37  O8  UNL     1       9.065  -0.424  -3.209  1.00  0.00           O  
HETATM   38  C29 UNL     1       7.382   1.007  -2.435  1.00  0.00           C  
HETATM   39  O9  UNL     1       7.956   0.655  -1.218  1.00  0.00           O  
HETATM   40  C30 UNL     1       5.877   1.018  -2.380  1.00  0.00           C  
HETATM   41  O10 UNL     1       5.450   2.275  -1.903  1.00  0.00           O  
HETATM   42  C31 UNL     1       2.927   1.449  -5.790  1.00  0.00           C  
HETATM   43  O11 UNL     1       3.303   2.204  -6.906  1.00  0.00           O  
HETATM   44  C32 UNL     1       1.445   1.431  -5.719  1.00  0.00           C  
HETATM   45  O12 UNL     1       0.992   0.279  -6.363  1.00  0.00           O  
HETATM   46  C33 UNL     1      -1.452  -0.585  -1.032  1.00  0.00           C  
HETATM   47  O13 UNL     1      -1.692  -0.151   0.285  1.00  0.00           O  
HETATM   48  C34 UNL     1      -0.742  -1.872  -1.054  1.00  0.00           C  
HETATM   49  C35 UNL     1      -1.243  -2.967  -1.616  1.00  0.00           C  
HETATM   50  C36 UNL     1      -0.561  -4.281  -1.656  1.00  0.00           C  
HETATM   51  C37 UNL     1      -1.409  -5.335  -0.946  1.00  0.00           C  
HETATM   52  C38 UNL     1      -2.762  -5.506  -1.594  1.00  0.00           C  
HETATM   53  C39 UNL     1      -3.530  -6.546  -0.820  1.00  0.00           C  
HETATM   54  C40 UNL     1      -4.900  -6.796  -1.383  1.00  0.00           C  
HETATM   55  C41 UNL     1      -5.777  -5.610  -1.431  1.00  0.00           C  
HETATM   56  C42 UNL     1      -6.053  -4.946  -0.086  1.00  0.00           C  
HETATM   57  C43 UNL     1      -6.734  -5.884   0.824  1.00  0.00           C  
HETATM   58  C44 UNL     1      -7.021  -5.397   2.179  1.00  0.00           C  
HETATM   59  C45 UNL     1      -7.925  -4.281   2.480  1.00  0.00           C  
HETATM   60  C46 UNL     1      -7.638  -2.914   1.952  1.00  0.00           C  
HETATM   61  C47 UNL     1      -8.676  -1.911   2.509  1.00  0.00           C  
HETATM   62  C48 UNL     1      -8.310  -0.564   1.930  1.00  0.00           C  
HETATM   63  H1  UNL     1       2.576   7.262   6.664  1.00  0.00           H  
HETATM   64  H2  UNL     1       0.863   6.665   6.406  1.00  0.00           H  
HETATM   65  H3  UNL     1       2.114   6.586   5.057  1.00  0.00           H  
HETATM   66  H4  UNL     1       2.416   5.069   7.722  1.00  0.00           H  
HETATM   67  H5  UNL     1       1.668   4.430   6.201  1.00  0.00           H  
HETATM   68  H6  UNL     1       4.324   5.923   6.093  1.00  0.00           H  
HETATM   69  H7  UNL     1       3.513   4.968   4.851  1.00  0.00           H  
HETATM   70  H8  UNL     1       5.555   3.991   5.622  1.00  0.00           H  
HETATM   71  H9  UNL     1       5.043   3.943   7.337  1.00  0.00           H  
HETATM   72  H10 UNL     1       4.125   2.272   4.916  1.00  0.00           H  
HETATM   73  H11 UNL     1       5.305   1.787   6.113  1.00  0.00           H  
HETATM   74  H12 UNL     1       3.685   1.615   7.906  1.00  0.00           H  
HETATM   75  H13 UNL     1       3.547   0.443   6.615  1.00  0.00           H  
HETATM   76  H14 UNL     1       1.466   0.835   7.339  1.00  0.00           H  
HETATM   77  H15 UNL     1       1.563   2.575   7.488  1.00  0.00           H  
HETATM   78  H16 UNL     1       1.372   0.724   5.071  1.00  0.00           H  
HETATM   79  H17 UNL     1       1.679   2.474   4.807  1.00  0.00           H  
HETATM   80  H18 UNL     1      -0.770   1.272   6.378  1.00  0.00           H  
HETATM   81  H19 UNL     1      -1.983   3.014   5.433  1.00  0.00           H  
HETATM   82  H20 UNL     1      -0.735   4.958   4.756  1.00  0.00           H  
HETATM   83  H21 UNL     1       0.633   4.027   4.065  1.00  0.00           H  
HETATM   84  H22 UNL     1      -1.360   2.996   2.559  1.00  0.00           H  
HETATM   85  H23 UNL     1      -2.323   4.248   3.321  1.00  0.00           H  
HETATM   86  H24 UNL     1      -1.688   5.186   1.308  1.00  0.00           H  
HETATM   87  H25 UNL     1      -0.725   6.028   2.527  1.00  0.00           H  
HETATM   88  H26 UNL     1       0.045   4.605   0.076  1.00  0.00           H  
HETATM   89  H27 UNL     1       0.606   6.035   0.870  1.00  0.00           H  
HETATM   90  H28 UNL     1       2.092   5.020   2.350  1.00  0.00           H  
HETATM   91  H29 UNL     1       2.424   4.691   0.658  1.00  0.00           H  
HETATM   92  H30 UNL     1       3.071   2.915   2.100  1.00  0.00           H  
HETATM   93  H31 UNL     1       1.440   2.534   2.633  1.00  0.00           H  
HETATM   94  H32 UNL     1       2.642   2.347  -0.162  1.00  0.00           H  
HETATM   95  H33 UNL     1       2.335   1.010   0.941  1.00  0.00           H  
HETATM   96  H34 UNL     1       1.451   0.313  -1.418  1.00  0.00           H  
HETATM   97  H35 UNL     1      -1.323   1.443  -1.500  1.00  0.00           H  
HETATM   98  H36 UNL     1      -1.861   0.157  -3.465  1.00  0.00           H  
HETATM   99  H37 UNL     1      -0.364  -0.748  -3.412  1.00  0.00           H  
HETATM  100  H38 UNL     1       1.639   0.777  -3.682  1.00  0.00           H  
HETATM  101  H39 UNL     1       3.014   3.179  -2.808  1.00  0.00           H  
HETATM  102  H40 UNL     1       3.887   4.697  -4.518  1.00  0.00           H  
HETATM  103  H41 UNL     1       2.355   4.403  -5.540  1.00  0.00           H  
HETATM  104  H42 UNL     1       1.212   5.388  -4.053  1.00  0.00           H  
HETATM  105  H43 UNL     1       4.438   2.560  -4.896  1.00  0.00           H  
HETATM  106  H44 UNL     1       5.874   1.577  -4.414  1.00  0.00           H  
HETATM  107  H45 UNL     1       7.290  -1.292  -4.969  1.00  0.00           H  
HETATM  108  H46 UNL     1       6.438  -2.912  -3.325  1.00  0.00           H  
HETATM  109  H47 UNL     1       6.741  -1.699  -1.975  1.00  0.00           H  
HETATM  110  H48 UNL     1       8.386  -3.451  -2.762  1.00  0.00           H  
HETATM  111  H49 UNL     1       8.102   0.795  -4.491  1.00  0.00           H  
HETATM  112  H50 UNL     1       9.683   0.192  -2.738  1.00  0.00           H  
HETATM  113  H51 UNL     1       7.681   2.080  -2.641  1.00  0.00           H  
HETATM  114  H52 UNL     1       7.290   0.296  -0.577  1.00  0.00           H  
HETATM  115  H53 UNL     1       5.465   0.266  -1.678  1.00  0.00           H  
HETATM  116  H54 UNL     1       4.789   2.146  -1.209  1.00  0.00           H  
HETATM  117  H55 UNL     1       3.299   0.425  -5.977  1.00  0.00           H  
HETATM  118  H56 UNL     1       3.276   1.618  -7.692  1.00  0.00           H  
HETATM  119  H57 UNL     1       0.960   2.270  -6.266  1.00  0.00           H  
HETATM  120  H58 UNL     1       0.438  -0.282  -5.787  1.00  0.00           H  
HETATM  121  H59 UNL     1      -2.434  -0.663  -1.524  1.00  0.00           H  
HETATM  122  H60 UNL     1      -2.496   0.389   0.274  1.00  0.00           H  
HETATM  123  H61 UNL     1       0.234  -1.948  -0.597  1.00  0.00           H  
HETATM  124  H62 UNL     1      -2.217  -2.885  -2.078  1.00  0.00           H  
HETATM  125  H63 UNL     1      -0.468  -4.592  -2.704  1.00  0.00           H  
HETATM  126  H64 UNL     1       0.407  -4.269  -1.119  1.00  0.00           H  
HETATM  127  H65 UNL     1      -1.533  -5.014   0.124  1.00  0.00           H  
HETATM  128  H66 UNL     1      -0.865  -6.287  -0.965  1.00  0.00           H  
HETATM  129  H67 UNL     1      -3.266  -4.523  -1.595  1.00  0.00           H  
HETATM  130  H68 UNL     1      -2.602  -5.797  -2.639  1.00  0.00           H  
HETATM  131  H69 UNL     1      -2.960  -7.496  -0.896  1.00  0.00           H  
HETATM  132  H70 UNL     1      -3.578  -6.286   0.252  1.00  0.00           H  
HETATM  133  H71 UNL     1      -5.376  -7.606  -0.810  1.00  0.00           H  
HETATM  134  H72 UNL     1      -4.837  -7.194  -2.435  1.00  0.00           H  
HETATM  135  H73 UNL     1      -6.780  -5.931  -1.796  1.00  0.00           H  
HETATM  136  H74 UNL     1      -5.445  -4.842  -2.184  1.00  0.00           H  
HETATM  137  H75 UNL     1      -5.119  -4.549   0.363  1.00  0.00           H  
HETATM  138  H76 UNL     1      -6.696  -4.096  -0.346  1.00  0.00           H  
HETATM  139  H77 UNL     1      -6.175  -6.887   0.868  1.00  0.00           H  
HETATM  140  H78 UNL     1      -7.735  -6.224   0.389  1.00  0.00           H  
HETATM  141  H79 UNL     1      -7.306  -6.323   2.800  1.00  0.00           H  
HETATM  142  H80 UNL     1      -6.025  -5.123   2.696  1.00  0.00           H  
HETATM  143  H81 UNL     1      -9.014  -4.555   2.279  1.00  0.00           H  
HETATM  144  H82 UNL     1      -7.889  -4.158   3.623  1.00  0.00           H  
HETATM  145  H83 UNL     1      -6.622  -2.563   2.033  1.00  0.00           H  
HETATM  146  H84 UNL     1      -7.922  -2.906   0.855  1.00  0.00           H  
HETATM  147  H85 UNL     1      -9.679  -2.212   2.186  1.00  0.00           H  
HETATM  148  H86 UNL     1      -8.537  -1.928   3.610  1.00  0.00           H  
HETATM  149  H87 UNL     1      -9.247   0.047   1.980  1.00  0.00           H  
HETATM  150  H88 UNL     1      -7.478  -0.109   2.492  1.00  0.00           H  
HETATM  151  H89 UNL     1      -8.039  -0.746   0.864  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7   74   75
CONECT    7    8   76   77
CONECT    8    9   78   79
CONECT    9   10   10   80
CONECT   10   11   81
CONECT   11   12   82   83
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   88   89
CONECT   15   16   90   91
CONECT   16   17   92   93
CONECT   17   18   94   95
CONECT   18   19   19   20
CONECT   20   21   96
CONECT   21   22   46   97
CONECT   22   23   98   99
CONECT   23   24
CONECT   24   25   44  100
CONECT   25   26
CONECT   26   27   29  101
CONECT   27   28  102  103
CONECT   28  104
CONECT   29   30   42  105
CONECT   30   31
CONECT   31   32   40  106
CONECT   32   33
CONECT   33   34   36  107
CONECT   34   35  108  109
CONECT   35  110
CONECT   36   37   38  111
CONECT   37  112
CONECT   38   39   40  113
CONECT   39  114
CONECT   40   41  115
CONECT   41  116
CONECT   42   43   44  117
CONECT   43  118
CONECT   44   45  119
CONECT   45  120
CONECT   46   47   48  121
CONECT   47  122
CONECT   48   49   49  123
CONECT   49   50  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   61  145  146
CONECT   61   62  147  148
CONECT   62  149  150  151
END
Download

SMILES for HMDB0011592 (Lactosyceramide (d18:1/18:1(9Z)))

[H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC
Download

INCHI for HMDB0011592 (Lactosyceramide (d18:1/18:1(9Z)))

InChI=1S/C48H89NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h17-18,29,31,36-39,41-48,50-52,54-58H,3-16,19-28,30,32-35H2,1-2H3,(H,49,53)/b18-17-,31-29+/t36-,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48-/m0/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
beta-D-Galactosyl-(1->4)-beta-D-glucosyl-(11)-N-[(9Z)-octadecenoyl]-sphing-4-enineChEBI
beta-D-Galactosyl-(1->4)-beta-D-glucosyl-(11)-N-[(9Z)-octadecenoyl]-sphingosineChEBI
beta-D-Galactosyl-(1->4)-beta-D-glucosyl-(11)-N-oleoylsphing-4-enineChEBI
LacCer(D18:1/18:1(9Z))ChEBI
N-(9Z-Octadecenoyl)-1-beta-lactosyl-sphing-4-enineChEBI
N-(9Z-Octadecenoyl)-1-beta-lactosyl-sphingosineChEBI
b-D-Galactosyl-(1->4)-b-D-glucosyl-(11)-N-[(9Z)-octadecenoyl]-sphing-4-enineGenerator
Β-D-galactosyl-(1->4)-β-D-glucosyl-(11)-N-[(9Z)-octadecenoyl]-sphing-4-enineGenerator
b-D-Galactosyl-(1->4)-b-D-glucosyl-(11)-N-[(9Z)-octadecenoyl]-sphingosineGenerator
Β-D-galactosyl-(1->4)-β-D-glucosyl-(11)-N-[(9Z)-octadecenoyl]-sphingosineGenerator
b-D-Galactosyl-(1->4)-b-D-glucosyl-(11)-N-oleoylsphing-4-enineGenerator
Β-D-galactosyl-(1->4)-β-D-glucosyl-(11)-N-oleoylsphing-4-enineGenerator
N-(9Z-Octadecenoyl)-1-b-lactosyl-sphing-4-enineGenerator
N-(9Z-Octadecenoyl)-1-β-lactosyl-sphing-4-enineGenerator
N-(9Z-Octadecenoyl)-1-b-lactosyl-sphingosineGenerator
N-(9Z-Octadecenoyl)-1-β-lactosyl-sphingosineGenerator
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-delta-Galactopyranosyl-beta-delta-glucopyranosyl)-ceramideHMDB
1-O-(4-O-beta-delta-Galactopyranosyl-beta-glucopyranosyl)ceramideHMDB
1Ylce-O-(4-O-beta-delta-galactopyranosyl-beta-glucopyranosyl)ceramideHMDB
beta-D-Galactosyl-1,4-beta-D-glucosylceramideHMDB
beta-delta-Galactosyl-1,4-beta-delta-glucosramideHMDB
beta-delta-Galactosyl-1,4-beta-delta-glucosylceramideHMDB
CDHHMDB
CDW17 AntigenHMDB
Cytolipin HHMDB
D-Galactosyl-1,4-beta-D-glucosylceramideHMDB
delta-Galactosyl-1,4-beta-delta-glucosylceramideHMDB
Gal-beta1->4GLC-beta1->1'cerHMDB
LacCerHMDB
LacCer(D18:1/18:1)HMDB
Lactosyl ceramide (D18:1/18:1(9Z))HMDB
Lactosyl-N-acylsphingosineHMDB
LactosylceramideHMDB
Lactosylceramide (D18:1/18:1)HMDB
N-(Oleoyl)-1-b-lactosyl-sphing-4-enineHMDB
N-(Oleoyl)-1-beta-lactosyl-sphing-4-enineHMDB
N-Lignoceryl sphingosyl lactosideHMDB
b-D-Galactosyl-(1->4)-b-D-glucosyl-(11)-N-oleoylsphingosineHMDB
Β-D-galactosyl-(1->4)-β-D-glucosyl-(11)-N-oleoylsphingosineHMDB
beta-D-Galactosyl-(1->4)-beta-D-glucosyl-(11)-N-oleoylsphingosineHMDB
Chemical FormulaC48H89NO13
Average Molecular Weight888.2192
Monoisotopic Molecular Weight887.633391939
IUPAC Name(9Z)-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]octadec-9-enamide
Traditional Name(9Z)-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]octadec-9-enamide
CAS Registry NumberNot Available
SMILES
[H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C48H89NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h17-18,29,31,36-39,41-48,50-52,54-58H,3-16,19-28,30,32-35H2,1-2H3,(H,49,53)/b18-17-,31-29+/t36-,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48-/m0/s1
InChI KeyYVBUQOZKCCPFCZ-HSVHIEHGSA-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 DescriptorsNot Available
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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0057 g/LALOGPS
logP6.24ALOGPS
logP7.85ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area227.86 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity240.92 m³·mol⁻¹ChemAxon
Polarizability105.82 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]+306.08830932474
DeepCCS[M-H]-304.36530932474
DeepCCS[M-2H]-338.41330932474
DeepCCS[M+Na]+312.41830932474
AllCCS[M+H]+303.432859911
AllCCS[M+H-H2O]+303.732859911
AllCCS[M+NH4]+303.132859911
AllCCS[M+Na]+303.032859911
AllCCS[M-H]-307.732859911
AllCCS[M+Na-2H]-313.532859911
AllCCS[M+HCOO]-319.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Lactosyceramide (d18:1/18:1(9Z))[H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC4479.3Standard polar33892256
Lactosyceramide (d18:1/18:1(9Z))[H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC6051.4Standard non polar33892256
Lactosyceramide (d18:1/18:1(9Z))[H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCC\C=C/CCCCCCCC)[C@]([H])(O)\C=C\CCCCCCCCCCCCC6694.2Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyceramide (d18:1/18:1(9Z)) 10V, Positive-QTOFsplash10-0adi-0120033790-71f3ef58b41c7b4192162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyceramide (d18:1/18:1(9Z)) 20V, Positive-QTOFsplash10-0a4i-0140251920-2bed52a9da05ddc7f02d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyceramide (d18:1/18:1(9Z)) 40V, Positive-QTOFsplash10-08g0-1690721530-823f8c3e54d8af0a93952017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyceramide (d18:1/18:1(9Z)) 10V, Negative-QTOFsplash10-00ri-0311031590-d6834701069a888036af2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyceramide (d18:1/18:1(9Z)) 20V, Negative-QTOFsplash10-0600-3633153940-fdece24178953f1ad7142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyceramide (d18:1/18:1(9Z)) 40V, Negative-QTOFsplash10-00c0-4920111200-defd723e60d70b12077f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyceramide (d18:1/18:1(9Z)) 10V, Negative-QTOFsplash10-000i-0001000190-59c5ebc5001b558de6652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyceramide (d18:1/18:1(9Z)) 20V, Negative-QTOFsplash10-05mx-4592020320-51e23f5cafe9374e8e682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyceramide (d18:1/18:1(9Z)) 40V, Negative-QTOFsplash10-0ab9-6289030000-72efe06143bea41caa002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyceramide (d18:1/18:1(9Z)) 10V, Positive-QTOFsplash10-01rb-2500090840-7d89f7559f706cda3c712021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyceramide (d18:1/18:1(9Z)) 20V, Positive-QTOFsplash10-0002-3800090310-3a152d728f4c4e9ceb672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lactosyceramide (d18:1/18:1(9Z)) 40V, Positive-QTOFsplash10-090u-3900031000-d19a8ca95def6652c8842021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028305
KNApSAcK IDNot Available
Chemspider ID24765751
KEGG Compound IDC01290
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480999
PDB IDNot Available
ChEBI ID131557
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  7. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

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

Show all enzymes and transporters

Enzymes

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

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

Show all enzymes and transporters