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Showing metabocard for LacCer(d18:1/20:0) (HMDB0011593)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-01-27 10:44:17 UTC
Update Date2022-11-30 19:04:01 UTC
HMDB IDHMDB0011593
Secondary Accession Numbers
  • HMDB0004870
  • HMDB04870
  • HMDB11593
Metabolite Identification
Common NameLacCer(d18:1/20:0)
DescriptionLacCer(d18:1/20:0) 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?1592001010
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011593 (LacCer(d18:1/20:0))

LacCer(d18:1/20:0)
  Mrv1652306122023472D          

 66 67  0  0  0  0            999 V2000
   -0.1480    0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5663    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    2.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526   -0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    0.3588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9876    0.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9876    1.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    2.0031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4117    1.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4117    0.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5526    0.3588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8406    0.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    1.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.2647    0.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2752   -1.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7034   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.8435   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
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  1 29  1  0  0  0  0
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 11 14  1  0  0  0  0
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 18 13  1  6  0  0  0
 23 28  1  0  0  0  0
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  5 25  1  0  0  0  0
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 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
Download

3D MOL for HMDB0011593 (LacCer(d18:1/20:0))

HMDB0011593
     RDKit          3D
LacCer(d18:1/20:0)
159160  0  0  0  0  0  0  0  0999 V2000
   -4.2115    0.8978   -7.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    2.2096   -7.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    3.1184   -7.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    3.3544   -6.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    4.2525   -5.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    4.4855   -4.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    5.3705   -4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    5.6320   -2.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    4.3429   -1.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    3.6425   -2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    4.4770   -2.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    4.9696   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    4.0604   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.9980    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    2.9803    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    1.8775    2.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3475    0.7255    2.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    2.1090    3.8034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6773    2.3981    4.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    1.3900    4.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    1.5300    5.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8851    1.6625    4.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    0.4461    3.9107 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9157    0.7403    2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    1.7488    2.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8495   -1.7527    3.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1806   -3.0227    2.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7572   -3.3795    0.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1911   -4.5906   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -3.5193    0.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9325   -2.3543    0.8459 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2352   -1.3341   -0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5223   -1.3351    5.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    0.3330    6.0481 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2220    0.4205    6.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5490    0.4730    4.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    1.0669    3.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2301   -1.4073    4.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7758   -1.0968    4.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933   -2.0428    3.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246   -3.4168    3.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256   -4.4579    2.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   -4.3433    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404   -5.4658    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8014   -5.5640   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747   -4.2894   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -4.3698   -3.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442   -4.9453   -3.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393   -4.2827   -3.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -4.9631   -4.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -4.3728   -3.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -4.5741   -2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -6.0656   -1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -6.2459   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011    0.1236   -7.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    0.5373   -7.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    1.0133   -5.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    2.7641   -7.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764    1.9798   -8.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871    2.6182   -8.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    4.0503   -8.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259    2.3616   -5.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    3.7945   -5.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890    5.1794   -6.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    3.6980   -6.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    4.9198   -3.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    3.5016   -3.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    6.3771   -4.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    5.0366   -4.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297    6.0547   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0011593 (LacCer(d18:1/20:0))

LacCer(d18:1/20:0)
  Mrv1652306122023472D          

 66 67  0  0  0  0            999 V2000
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011593

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50-/m0/s1

> <INCHI_KEY>
FGJIXPPBZNPEHW-CRMMDXJYSA-N

> <FORMULA>
C50H95NO13

> <MOLECULAR_WEIGHT>
918.2882

> <EXACT_MASS>
917.680342131

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
111.94851078962313

> <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]icosanamide

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
9.10195851233333

> <ALOGPS_LOGS>
-5.30

> <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>
249.0063

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-03 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]icosanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011593 (LacCer(d18:1/20:0))

HMDB0011593
     RDKit          3D
LacCer(d18:1/20:0)
159160  0  0  0  0  0  0  0  0999 V2000
   -4.2115    0.8978   -7.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    2.2096   -7.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    3.1184   -7.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    3.3544   -6.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    4.2525   -5.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    4.4855   -4.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    5.3705   -4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    5.6320   -2.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    4.3429   -1.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    3.6425   -2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    4.4770   -2.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    4.9696   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    4.0604   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.9980    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    2.9803    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    1.8775    2.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3475    0.7255    2.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    2.1090    3.8034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6773    2.3981    4.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    1.3900    4.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    1.5300    5.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8851    1.6625    4.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    0.4461    3.9107 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9157    0.7403    2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    1.7488    2.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8495   -1.7527    3.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1806   -3.0227    2.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -2.9251    1.3290 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0036   -3.7527    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -3.3036    2.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -3.3795    0.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1911   -4.5906   -0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -3.5193    0.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5618   -4.6754    0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325   -2.3543    0.8459 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2352   -1.3341   -0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -0.9526    5.2313 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5223   -1.3351    5.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    0.3330    6.0481 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2220    0.4205    6.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576    0.9542    4.3634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.4730    4.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    1.0669    3.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.7041    4.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -1.4073    4.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -0.5630    4.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758   -1.0968    4.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933   -2.0428    3.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246   -3.4168    3.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256   -4.4579    2.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294   -4.3433    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404   -5.4658    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8014   -5.5640   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747   -4.2894   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -4.3698   -3.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442   -4.9453   -3.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393   -4.2827   -3.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -4.9631   -4.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -4.3728   -3.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -4.5741   -2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -6.0656   -1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -6.2459   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011    0.1236   -7.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    0.5373   -7.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    1.0133   -5.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2871    2.6182   -8.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8890    5.1794   -6.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4321    5.0366   -4.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2610    4.6043   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232    3.7045   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    3.4473   -3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    2.6441   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173    3.9731   -3.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    5.3941   -3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5963   -4.7347   -5.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -6.0568   -4.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.2645   -3.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -4.7252   -4.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -4.0371   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -4.1478   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -6.4980   -2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -6.5059   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -6.2874   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -5.3613    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -7.1739   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0011593 (LacCer(d18:1/20:0))

HEADER    PROTEIN                                 12-JUN-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LacCer(d18:1/20:0)                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JUN-20         0                                  
HETATM    1  C   UNK     0      -0.276   0.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.057   1.437   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0       0.493  -0.667   0.000  0.00  0.00           H+0
HETATM    4  N   UNK     0      -1.046  -0.667   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       7.702   3.740   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.036   5.277   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.702   0.668   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.365   5.277   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.369   6.047   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.036  -0.869   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.365  -0.869   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.028   3.740   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.380   0.668   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.694  -1.638   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.028   0.668   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0       7.702   2.203   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       5.039   0.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.710   1.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.710   2.972   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.039   3.739   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.369   2.972   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.369   1.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.365   0.670   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.036   1.437   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.036   2.972   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.365   3.739   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.694   2.972   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.694   1.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.610   1.437   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.610   2.877   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.943   0.666   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.276   1.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.609   0.666   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.942   1.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.275   0.666   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.608   1.437   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.941   0.666   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.274   1.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.607   0.666   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.940   1.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -16.273   0.666   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.606   1.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.939   0.666   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -20.273   1.437   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -21.606   0.666   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.380  -1.437   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.380  -2.877   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.713  -0.666   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.046  -1.437   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.379  -0.666   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.712  -1.437   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.045  -0.666   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.378  -1.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.711  -0.666   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.044  -1.437   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -14.377  -0.666   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -15.711  -1.437   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -17.044  -0.666   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -18.377  -1.437   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -19.710  -0.666   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -21.043  -1.437   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -22.376  -0.666   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -23.709  -1.437   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -25.042  -0.666   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -26.375  -1.437   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -27.708  -0.666   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   29                                             
CONECT    2    1   13                                                       
CONECT    3    1                                                            
CONECT    4    1   46                                                       
CONECT    5   21   25                                                       
CONECT    6    9   20                                                       
CONECT    7   22                                                            
CONECT    8   26                                                            
CONECT    9    6                                                            
CONECT   10   17                                                            
CONECT   11   14   23                                                       
CONECT   12   27                                                            
CONECT   13   18    2                                                       
CONECT   14   11                                                            
CONECT   15   28                                                            
CONECT   16   25                                                            
CONECT   17   18   22   10                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   20                                                       
CONECT   20   21   19    6                                                  
CONECT   21   20   22    5                                                  
CONECT   22   17   21    7                                                  
CONECT   23   28   24   11                                                  
CONECT   24   23   25                                                       
CONECT   25   26   24    5   16                                             
CONECT   26   25   27    8                                                  
CONECT   27   26   28   12                                                  
CONECT   28   23   27   15                                                  
CONECT   29    1   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46    4   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END
Download

3D PDB for HMDB0011593 (LacCer(d18:1/20:0))

COMPND    HMDB0011593
HETATM    1  C1  UNL     1      -4.211   0.898  -7.071  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.382   2.210  -7.779  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.165   3.118  -7.626  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.999   3.354  -6.145  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.801   4.253  -5.882  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.637   4.486  -4.386  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.455   5.370  -4.148  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.212   5.632  -2.681  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.066   4.343  -1.930  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.284   3.643  -2.510  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.500   4.477  -2.466  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.014   4.970  -1.188  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.546   4.060  -0.168  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.721   2.998   0.416  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.454   2.980   1.751  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.615   1.878   2.324  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.347   0.725   2.077  1.00  0.00           O  
HETATM   18  C17 UNL     1       1.392   2.109   3.803  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.677   2.398   4.539  1.00  0.00           C  
HETATM   20  O2  UNL     1       3.577   1.390   4.405  1.00  0.00           O  
HETATM   21  C19 UNL     1       4.721   1.530   5.126  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.885   1.663   4.361  1.00  0.00           O  
HETATM   23  C20 UNL     1       6.410   0.446   3.911  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.916   0.740   2.499  1.00  0.00           C  
HETATM   25  O4  UNL     1       7.873   1.749   2.584  1.00  0.00           O  
HETATM   26  C22 UNL     1       5.398  -0.630   3.846  1.00  0.00           C  
HETATM   27  O5  UNL     1       5.849  -1.753   3.186  1.00  0.00           O  
HETATM   28  C23 UNL     1       5.137  -1.987   2.022  1.00  0.00           C  
HETATM   29  O6  UNL     1       4.181  -3.023   2.313  1.00  0.00           O  
HETATM   30  C24 UNL     1       3.176  -2.925   1.329  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.004  -3.753   1.754  1.00  0.00           C  
HETATM   32  O7  UNL     1       1.478  -3.304   2.989  1.00  0.00           O  
HETATM   33  C26 UNL     1       3.757  -3.379   0.038  1.00  0.00           C  
HETATM   34  O8  UNL     1       3.191  -4.591  -0.344  1.00  0.00           O  
HETATM   35  C27 UNL     1       5.249  -3.519   0.148  1.00  0.00           C  
HETATM   36  O9  UNL     1       5.562  -4.675   0.854  1.00  0.00           O  
HETATM   37  C28 UNL     1       5.933  -2.354   0.846  1.00  0.00           C  
HETATM   38  O10 UNL     1       6.235  -1.334  -0.024  1.00  0.00           O  
HETATM   39  C29 UNL     1       4.855  -0.953   5.231  1.00  0.00           C  
HETATM   40  O11 UNL     1       3.522  -1.335   5.146  1.00  0.00           O  
HETATM   41  C30 UNL     1       4.935   0.333   6.048  1.00  0.00           C  
HETATM   42  O12 UNL     1       6.222   0.421   6.560  1.00  0.00           O  
HETATM   43  N1  UNL     1       0.758   0.954   4.363  1.00  0.00           N  
HETATM   44  C31 UNL     1      -0.549   0.473   4.151  1.00  0.00           C  
HETATM   45  O13 UNL     1      -1.283   1.067   3.349  1.00  0.00           O  
HETATM   46  C32 UNL     1      -0.967  -0.704   4.906  1.00  0.00           C  
HETATM   47  C33 UNL     1      -2.230  -1.407   4.563  1.00  0.00           C  
HETATM   48  C34 UNL     1      -3.430  -0.563   4.541  1.00  0.00           C  
HETATM   49  C35 UNL     1      -4.776  -1.097   4.458  1.00  0.00           C  
HETATM   50  C36 UNL     1      -5.293  -2.043   3.468  1.00  0.00           C  
HETATM   51  C37 UNL     1      -4.725  -3.417   3.605  1.00  0.00           C  
HETATM   52  C38 UNL     1      -5.326  -4.458   2.741  1.00  0.00           C  
HETATM   53  C39 UNL     1      -5.129  -4.343   1.264  1.00  0.00           C  
HETATM   54  C40 UNL     1      -5.940  -5.466   0.604  1.00  0.00           C  
HETATM   55  C41 UNL     1      -5.801  -5.564  -0.869  1.00  0.00           C  
HETATM   56  C42 UNL     1      -6.075  -4.289  -1.579  1.00  0.00           C  
HETATM   57  C43 UNL     1      -6.062  -4.370  -3.073  1.00  0.00           C  
HETATM   58  C44 UNL     1      -4.844  -4.945  -3.700  1.00  0.00           C  
HETATM   59  C45 UNL     1      -3.539  -4.283  -3.346  1.00  0.00           C  
HETATM   60  C46 UNL     1      -2.405  -4.963  -4.120  1.00  0.00           C  
HETATM   61  C47 UNL     1      -1.067  -4.373  -3.770  1.00  0.00           C  
HETATM   62  C48 UNL     1      -0.736  -4.574  -2.304  1.00  0.00           C  
HETATM   63  C49 UNL     1      -0.712  -6.066  -1.988  1.00  0.00           C  
HETATM   64  C50 UNL     1      -0.377  -6.246  -0.529  1.00  0.00           C  
HETATM   65  H1  UNL     1      -4.901   0.124  -7.427  1.00  0.00           H  
HETATM   66  H2  UNL     1      -3.168   0.537  -7.287  1.00  0.00           H  
HETATM   67  H3  UNL     1      -4.315   1.013  -5.970  1.00  0.00           H  
HETATM   68  H4  UNL     1      -5.234   2.764  -7.366  1.00  0.00           H  
HETATM   69  H5  UNL     1      -4.576   1.980  -8.849  1.00  0.00           H  
HETATM   70  H6  UNL     1      -2.287   2.618  -8.051  1.00  0.00           H  
HETATM   71  H7  UNL     1      -3.334   4.050  -8.187  1.00  0.00           H  
HETATM   72  H8  UNL     1      -2.826   2.362  -5.655  1.00  0.00           H  
HETATM   73  H9  UNL     1      -3.949   3.795  -5.760  1.00  0.00           H  
HETATM   74  H10 UNL     1      -1.889   5.179  -6.441  1.00  0.00           H  
HETATM   75  H11 UNL     1      -0.905   3.698  -6.261  1.00  0.00           H  
HETATM   76  H12 UNL     1      -2.565   4.920  -3.962  1.00  0.00           H  
HETATM   77  H13 UNL     1      -1.453   3.502  -3.910  1.00  0.00           H  
HETATM   78  H14 UNL     1      -0.715   6.377  -4.587  1.00  0.00           H  
HETATM   79  H15 UNL     1       0.432   5.037  -4.705  1.00  0.00           H  
HETATM   80  H16 UNL     1      -1.130   6.055  -2.254  1.00  0.00           H  
HETATM   81  H17 UNL     1       0.601   6.353  -2.608  1.00  0.00           H  
HETATM   82  H18 UNL     1       0.261   4.604  -0.886  1.00  0.00           H  
HETATM   83  H19 UNL     1      -0.823   3.704  -1.998  1.00  0.00           H  
HETATM   84  H20 UNL     1       1.064   3.447  -3.620  1.00  0.00           H  
HETATM   85  H21 UNL     1       1.410   2.644  -2.092  1.00  0.00           H  
HETATM   86  H22 UNL     1       3.317   3.973  -3.072  1.00  0.00           H  
HETATM   87  H23 UNL     1       2.285   5.394  -3.106  1.00  0.00           H  
HETATM   88  H24 UNL     1       3.807   5.747  -1.427  1.00  0.00           H  
HETATM   89  H25 UNL     1       2.185   5.621  -0.733  1.00  0.00           H  
HETATM   90  H26 UNL     1       4.099   4.618   0.654  1.00  0.00           H  
HETATM   91  H27 UNL     1       4.423   3.509  -0.667  1.00  0.00           H  
HETATM   92  H28 UNL     1       2.281   2.159  -0.110  1.00  0.00           H  
HETATM   93  H29 UNL     1       2.880   3.790   2.321  1.00  0.00           H  
HETATM   94  H30 UNL     1       0.669   1.838   1.809  1.00  0.00           H  
HETATM   95  H31 UNL     1       2.978   0.783   1.327  1.00  0.00           H  
HETATM   96  H32 UNL     1       0.708   2.963   3.857  1.00  0.00           H  
HETATM   97  H33 UNL     1       2.380   2.507   5.626  1.00  0.00           H  
HETATM   98  H34 UNL     1       3.134   3.365   4.268  1.00  0.00           H  
HETATM   99  H35 UNL     1       4.678   2.433   5.747  1.00  0.00           H  
HETATM  100  H36 UNL     1       7.293   0.123   4.502  1.00  0.00           H  
HETATM  101  H37 UNL     1       6.034   1.036   1.903  1.00  0.00           H  
HETATM  102  H38 UNL     1       7.404  -0.201   2.136  1.00  0.00           H  
HETATM  103  H39 UNL     1       8.724   1.332   2.851  1.00  0.00           H  
HETATM  104  H40 UNL     1       4.544  -0.245   3.246  1.00  0.00           H  
HETATM  105  H41 UNL     1       4.441  -1.115   1.843  1.00  0.00           H  
HETATM  106  H42 UNL     1       2.836  -1.857   1.296  1.00  0.00           H  
HETATM  107  H43 UNL     1       2.190  -4.825   1.857  1.00  0.00           H  
HETATM  108  H44 UNL     1       1.142  -3.635   1.032  1.00  0.00           H  
HETATM  109  H45 UNL     1       1.243  -2.331   2.930  1.00  0.00           H  
HETATM  110  H46 UNL     1       3.480  -2.659  -0.779  1.00  0.00           H  
HETATM  111  H47 UNL     1       3.560  -5.366   0.176  1.00  0.00           H  
HETATM  112  H48 UNL     1       5.708  -3.654  -0.875  1.00  0.00           H  
HETATM  113  H49 UNL     1       6.046  -5.353   0.305  1.00  0.00           H  
HETATM  114  H50 UNL     1       6.913  -2.778   1.204  1.00  0.00           H  
HETATM  115  H51 UNL     1       5.445  -1.023  -0.486  1.00  0.00           H  
HETATM  116  H52 UNL     1       5.426  -1.786   5.674  1.00  0.00           H  
HETATM  117  H53 UNL     1       3.458  -2.266   4.873  1.00  0.00           H  
HETATM  118  H54 UNL     1       4.217   0.280   6.853  1.00  0.00           H  
HETATM  119  H55 UNL     1       6.516  -0.439   6.979  1.00  0.00           H  
HETATM  120  H56 UNL     1       1.350   0.364   5.050  1.00  0.00           H  
HETATM  121  H57 UNL     1      -0.166  -1.507   4.895  1.00  0.00           H  
HETATM  122  H58 UNL     1      -1.018  -0.401   5.997  1.00  0.00           H  
HETATM  123  H59 UNL     1      -2.065  -1.762   3.486  1.00  0.00           H  
HETATM  124  H60 UNL     1      -2.345  -2.349   5.155  1.00  0.00           H  
HETATM  125  H61 UNL     1      -3.290   0.184   3.681  1.00  0.00           H  
HETATM  126  H62 UNL     1      -3.388   0.072   5.498  1.00  0.00           H  
HETATM  127  H63 UNL     1      -5.023  -1.490   5.523  1.00  0.00           H  
HETATM  128  H64 UNL     1      -5.482  -0.176   4.468  1.00  0.00           H  
HETATM  129  H65 UNL     1      -6.418  -2.175   3.560  1.00  0.00           H  
HETATM  130  H66 UNL     1      -5.199  -1.667   2.403  1.00  0.00           H  
HETATM  131  H67 UNL     1      -3.605  -3.418   3.514  1.00  0.00           H  
HETATM  132  H68 UNL     1      -4.875  -3.724   4.683  1.00  0.00           H  
HETATM  133  H69 UNL     1      -6.438  -4.559   2.944  1.00  0.00           H  
HETATM  134  H70 UNL     1      -4.933  -5.468   3.031  1.00  0.00           H  
HETATM  135  H71 UNL     1      -4.050  -4.450   1.030  1.00  0.00           H  
HETATM  136  H72 UNL     1      -5.512  -3.373   0.876  1.00  0.00           H  
HETATM  137  H73 UNL     1      -5.545  -6.414   1.060  1.00  0.00           H  
HETATM  138  H74 UNL     1      -7.011  -5.377   0.901  1.00  0.00           H  
HETATM  139  H75 UNL     1      -6.424  -6.410  -1.280  1.00  0.00           H  
HETATM  140  H76 UNL     1      -4.750  -5.895  -1.086  1.00  0.00           H  
HETATM  141  H77 UNL     1      -5.356  -3.485  -1.277  1.00  0.00           H  
HETATM  142  H78 UNL     1      -7.082  -3.919  -1.236  1.00  0.00           H  
HETATM  143  H79 UNL     1      -6.945  -4.977  -3.429  1.00  0.00           H  
HETATM  144  H80 UNL     1      -6.247  -3.347  -3.496  1.00  0.00           H  
HETATM  145  H81 UNL     1      -4.792  -6.053  -3.505  1.00  0.00           H  
HETATM  146  H82 UNL     1      -4.953  -4.881  -4.833  1.00  0.00           H  
HETATM  147  H83 UNL     1      -3.376  -4.363  -2.257  1.00  0.00           H  
HETATM  148  H84 UNL     1      -3.608  -3.208  -3.582  1.00  0.00           H  
HETATM  149  H85 UNL     1      -2.596  -4.735  -5.210  1.00  0.00           H  
HETATM  150  H86 UNL     1      -2.453  -6.057  -4.026  1.00  0.00           H  
HETATM  151  H87 UNL     1      -1.190  -3.265  -3.911  1.00  0.00           H  
HETATM  152  H88 UNL     1      -0.307  -4.725  -4.462  1.00  0.00           H  
HETATM  153  H89 UNL     1      -1.481  -4.037  -1.700  1.00  0.00           H  
HETATM  154  H90 UNL     1       0.254  -4.148  -2.075  1.00  0.00           H  
HETATM  155  H91 UNL     1       0.107  -6.498  -2.594  1.00  0.00           H  
HETATM  156  H92 UNL     1      -1.693  -6.506  -2.210  1.00  0.00           H  
HETATM  157  H93 UNL     1       0.733  -6.287  -0.364  1.00  0.00           H  
HETATM  158  H94 UNL     1      -0.728  -5.361   0.074  1.00  0.00           H  
HETATM  159  H95 UNL     1      -0.798  -7.174  -0.091  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7   76   77
CONECT    7    8   78   79
CONECT    8    9   80   81
CONECT    9   10   82   83
CONECT   10   11   84   85
CONECT   11   12   86   87
CONECT   12   13   88   89
CONECT   13   14   90   91
CONECT   14   15   15   92
CONECT   15   16   93
CONECT   16   17   18   94
CONECT   17   95
CONECT   18   19   43   96
CONECT   19   20   97   98
CONECT   20   21
CONECT   21   22   41   99
CONECT   22   23
CONECT   23   24   26  100
CONECT   24   25  101  102
CONECT   25  103
CONECT   26   27   39  104
CONECT   27   28
CONECT   28   29   37  105
CONECT   29   30
CONECT   30   31   33  106
CONECT   31   32  107  108
CONECT   32  109
CONECT   33   34   35  110
CONECT   34  111
CONECT   35   36   37  112
CONECT   36  113
CONECT   37   38  114
CONECT   38  115
CONECT   39   40   41  116
CONECT   40  117
CONECT   41   42  118
CONECT   42  119
CONECT   43   44  120
CONECT   44   45   45   46
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49   50  127  128
CONECT   50   51  129  130
CONECT   51   52  131  132
CONECT   52   53  133  134
CONECT   53   54  135  136
CONECT   54   55  137  138
CONECT   55   56  139  140
CONECT   56   57  141  142
CONECT   57   58  143  144
CONECT   58   59  145  146
CONECT   59   60  147  148
CONECT   60   61  149  150
CONECT   61   62  151  152
CONECT   62   63  153  154
CONECT   63   64  155  156
CONECT   64  157  158  159
END
Download

SMILES for HMDB0011593 (LacCer(d18:1/20:0))

[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)CCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC
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INCHI for HMDB0011593 (LacCer(d18:1/20:0))

InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC50H95NO13
Average Molecular Weight918.2882
Monoisotopic Molecular Weight917.680342131
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]icosanamide
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]icosanamide
CAS Registry Number125650-87-5
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)CCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50-/m0/s1
InChI KeyFGJIXPPBZNPEHW-CRMMDXJYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-aminopurines
Alternative Parents
Substituents
  • 6-aminopurine
  • Aminopyrimidine
  • Pyrimidine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/20:0) 10V, Positive-QTOFsplash10-0zg0-0130032928-7752769383ae73c606b82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/20:0) 20V, Positive-QTOFsplash10-002r-0140161911-2533e445ce9facf69eb62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/20:0) 40V, Positive-QTOFsplash10-03y0-1691731841-9436dcfc457ff307f07c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/20:0) 10V, Negative-QTOFsplash10-0gi1-1532052978-5226462fdd198982b31c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/20:0) 20V, Negative-QTOFsplash10-01w1-3613162940-0d7959f58923d7720b7a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/20:0) 40V, Negative-QTOFsplash10-0h00-4901120200-e21f1f6fe4c02cbce38e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/20:0) 10V, Negative-QTOFsplash10-014i-0102000229-4248c6f33d014f47a24e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/20:0) 20V, Negative-QTOFsplash10-07vu-7593030251-0e3ef15d1857aa17328d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/20:0) 40V, Negative-QTOFsplash10-0k9f-3239030000-b162809b348dc7344a952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/20:0) 10V, Positive-QTOFsplash10-0a6r-1500090704-08ef32e5a25ba27bb30b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/20:0) 20V, Positive-QTOFsplash10-004r-3900050301-217a4cdf524f05b461522021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LacCer(d18:1/20:0) 40V, Positive-QTOFsplash10-03dl-3910022000-d04830789a6dacb7c7d72021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
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 IDFDB028306
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01290
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481000
PDB IDNot Available
ChEBI ID84761
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.

Enzymes

Enzyme Details
1. Beta-1,4-galactosyltransferase 6
General function:
Involved in transferase activity, transferring glycosyl groups
Specific function:
Required for the biosynthesis of glycosphingolipids.
Gene Name:
B4GALT6
Uniprot ID:
Q9UBX8
Molecular weight:
44913.315