Hmdb loader

Showing metabocard for Tetrahexosylceramide (d18:1/9Z-18:1) (HMDB0004959)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (59) Show 59 proteinsXML
enzymes (59) Show 59 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:24 UTC
HMDB IDHMDB0004959
Secondary Accession Numbers
  • HMDB04959
Metabolite Identification
Common NameTetrahexosylceramide (d18:1/9Z-18:1)
DescriptionTetrahexosylceramide (d18:1/9Z-18:1) is a glycosphingolipid (ceramide and oligosaccharide)or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. Tetrahexosylceramide contains a tetrasaccharide moiety bound in glycosidic linkage to the hydroxyl group of ceramide as the polar head group. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside Gb4 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues.
Structure
Data?1582752334
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004959 (Tetrahexosylceramide (d18:1/9Z-18:1))

Untitled Document-3
  Mrv0541 02231220162D          

 87 90  0  0  0  0            999 V2000
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   -1.2534    8.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0004959 (Tetrahexosylceramide (d18:1/9Z-18:1))

HMDB0004959
     RDKit          3D
Tetrahexosylceramide (d18:1/9Z-18:1)
199202  0  0  0  0  0  0  0  0999 V2000
   -1.0299    8.8556    5.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3633    9.8174    7.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    8.5126    7.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    8.2331    8.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    6.9063    8.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    5.7835    8.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0004959 (Tetrahexosylceramide (d18:1/9Z-18:1))

Untitled Document-3
  Mrv0541 02231220162D          

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   -1.0939    6.3979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3320    6.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    4.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4383    4.8434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1247    5.3010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8643    4.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2310    3.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    2.5576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7102    2.9232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0238    2.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0769    1.6423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8165    1.2767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0992   10.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    9.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0716    6.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0004959

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C62H112N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-53(77)51(75)56(44(36-67)83-60)85-61-54(78)52(76)57(45(37-68)84-61)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)48(72)42(34-65)81-59/h18-19,30,32,40-45,47-62,65-68,70,72-79H,4-17,20-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b19-18-,32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62+/m0/s1

> <INCHI_KEY>
RAYORSFMGOKRRF-GVCCHFOSSA-N

> <FORMULA>
C62H112N2O23

> <MOLECULAR_WEIGHT>
1253.5523

> <EXACT_MASS>
1252.7655879

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
141.00184678913388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.021193040666667

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.012306191841752

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.59444544730604

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6340433457355097

> <JCHEM_POLAR_SURFACE_AREA>
395.03

> <JCHEM_REFRACTIVITY>
316.8488

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004959 (Tetrahexosylceramide (d18:1/9Z-18:1))

HMDB0004959
     RDKit          3D
Tetrahexosylceramide (d18:1/9Z-18:1)
199202  0  0  0  0  0  0  0  0999 V2000
   -1.0299    8.8556    5.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    9.9964    5.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    9.8174    7.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    8.5126    7.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    8.2331    8.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    6.9063    8.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    5.7835    8.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    4.4507    8.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    3.4527    7.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    2.7066    6.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.7871    5.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266    1.3692    5.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    1.2310    5.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637   -0.2100    5.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -1.1643    4.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -1.0831    3.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    0.1568    2.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -0.0781    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -1.2494    0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    1.0677    0.4386 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    1.1470   -0.9350 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8678    0.9702   -1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955   -0.2867   -1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -0.5559   -2.6094 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2318   -1.3496   -3.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -2.6525   -3.5630 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769   -3.4962   -4.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -4.8085   -4.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -3.0651   -2.1885 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0703   -4.3998   -1.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -4.6995   -1.7355 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6432   -5.1227   -0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -5.0059    0.0367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2196   -5.8253    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -5.2584    2.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858   -5.4230   -1.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8160   -5.9225   -0.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -5.4457   -1.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5606   -6.3564   -2.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -7.1596   -1.5354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0680   -8.2283   -2.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299   -8.9544   -1.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -6.3591   -0.9542 C   0  0  2  0  0  0  0  0  0  0  0  0
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 69167  1  1
 70168  1  0
 71169  1  1
 72170  1  0
 73171  1  0
 74172  1  0
 75173  1  0
 75174  1  0
 76175  1  0
 76176  1  0
 77177  1  0
 77178  1  0
 78179  1  0
 78180  1  0
 79181  1  0
 79182  1  0
 80183  1  0
 80184  1  0
 81185  1  0
 81186  1  0
 82187  1  0
 82188  1  0
 83189  1  0
 83190  1  0
 84191  1  0
 84192  1  0
 85193  1  0
 85194  1  0
 86195  1  0
 86196  1  0
 87197  1  0
 87198  1  0
 87199  1  0
M  END
Download

PDB for HMDB0004959 (Tetrahexosylceramide (d18:1/9Z-18:1))

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-3                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.439  18.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.819  18.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.101  17.918   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.002  16.381   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.621  15.699   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.340  16.553   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.521  13.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.860  14.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.141  13.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.042  11.943   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.662  11.260   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.620  12.114   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.917   7.504   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.818   9.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.099   9.895   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.480   9.213   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.579   7.676   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.298   6.822   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.439   4.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.059   5.457   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.778   4.602   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.877   3.066   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.257   2.383   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.539   3.237   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.522  14.162   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.158  18.944   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.919  20.309   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.481  18.601   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.959  15.871   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.802  14.506   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.364   6.650   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.562   9.723   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.000  11.432   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.960   6.993   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.721   5.629   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.397   5.285   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.357   0.846   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      -6.283  15.527   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      -3.323  11.088   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.761  10.067   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.596   2.211   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.223  18.262   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.182  13.823   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.744   7.332   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.622   7.165   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.663  16.209   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.763  17.746   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.945  15.355   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.325  -0.304   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.095  -1.638   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.325  -2.971   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.095  -4.305   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.325  -5.639   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.095  -6.972   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.325  -8.306   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.095  -9.640   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.325 -10.973   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.095 -12.307   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.325 -13.641   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.785 -13.641   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.015 -14.974   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.475 -14.974   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.295 -16.308   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.835 -16.308   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.605 -17.642   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.145 -17.642   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0       6.635  -1.638   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       7.405  -2.971   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.635  -4.305   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       7.405  -5.639   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.635  -6.972   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       7.405  -8.306   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.635  -9.640   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       7.405 -10.973   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       6.635 -12.307   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       7.405 -13.641   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.635 -14.974   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       5.095 -14.974   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       4.325 -16.308   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.785 -16.308   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       2.015 -17.642   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       0.475 -17.642   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -0.295 -18.976   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -1.835 -18.976   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -2.605 -20.309   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       8.945  -2.971   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       2.785  -2.971   0.000  0.00  0.00           O+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    1                                                       
CONECT    7    8   12   30                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11    7                                                       
CONECT   13   14   18   31                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17   40                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   13                                                       
CONECT   19   20   24   35                                                  
CONECT   20   19   21   34                                                  
CONECT   21   20   22   36                                                  
CONECT   22   21   23   41                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   19                                                       
CONECT   25    9    5                                                       
CONECT   26    1   42                                                       
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    8                                                            
CONECT   30    7   43                                                       
CONECT   31   13   44                                                       
CONECT   32   14   11                                                       
CONECT   33   15                                                            
CONECT   34   17   20                                                       
CONECT   35   19   45                                                       
CONECT   36   21                                                            
CONECT   37   23   49                                                       
CONECT   38    4   46                                                       
CONECT   39   10                                                            
CONECT   40   16                                                            
CONECT   41   22                                                            
CONECT   42   26                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   35                                                            
CONECT   46   38   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   50   37                                                       
CONECT   50   49   51   67                                                  
CONECT   51   50   52   87                                                  
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                                                            
CONECT   67   50   68                                                       
CONECT   68   67   69   86                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   77   75                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84                                                            
CONECT   86   68                                                            
CONECT   87   51                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END
Download

3D PDB for HMDB0004959 (Tetrahexosylceramide (d18:1/9Z-18:1))

COMPND    HMDB0004959
HETATM    1  C1  UNL     1      -1.030   8.856   5.297  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.108   9.996   5.696  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.363   9.817   7.136  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.111   8.513   7.253  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.608   8.233   8.656  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.351   6.906   8.703  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.474   5.784   8.270  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.255   4.451   8.322  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.294   3.453   7.842  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.447   2.707   6.792  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.661   2.787   5.939  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.227   1.369   5.916  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.484   1.231   5.120  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.864  -0.210   5.093  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.879  -1.164   4.556  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.454  -1.083   3.152  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.835   0.157   2.654  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.414  -0.078   1.199  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.325  -1.249   0.844  1.00  0.00           O  
HETATM   20  N1  UNL     1       2.182   1.068   0.439  1.00  0.00           N  
HETATM   21  C19 UNL     1       1.766   1.147  -0.935  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.868   0.970  -1.917  1.00  0.00           C  
HETATM   23  O2  UNL     1       3.396  -0.287  -1.841  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.494  -0.556  -2.609  1.00  0.00           C  
HETATM   25  O3  UNL     1       4.232  -1.350  -3.745  1.00  0.00           O  
HETATM   26  C22 UNL     1       4.726  -2.653  -3.563  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.277  -3.496  -4.689  1.00  0.00           C  
HETATM   28  O4  UNL     1       4.708  -4.808  -4.619  1.00  0.00           O  
HETATM   29  C24 UNL     1       4.243  -3.065  -2.188  1.00  0.00           C  
HETATM   30  O5  UNL     1       4.070  -4.400  -1.983  1.00  0.00           O  
HETATM   31  C25 UNL     1       2.740  -4.700  -1.736  1.00  0.00           C  
HETATM   32  O6  UNL     1       2.643  -5.123  -0.397  1.00  0.00           O  
HETATM   33  C26 UNL     1       1.309  -5.006   0.037  1.00  0.00           C  
HETATM   34  C27 UNL     1       1.220  -5.825   1.303  1.00  0.00           C  
HETATM   35  O7  UNL     1       2.124  -5.258   2.222  1.00  0.00           O  
HETATM   36  C28 UNL     1       0.386  -5.423  -1.043  1.00  0.00           C  
HETATM   37  O8  UNL     1      -0.816  -5.923  -0.748  1.00  0.00           O  
HETATM   38  C29 UNL     1      -1.917  -5.446  -1.410  1.00  0.00           C  
HETATM   39  O9  UNL     1      -2.561  -6.356  -2.238  1.00  0.00           O  
HETATM   40  C30 UNL     1      -3.440  -7.160  -1.535  1.00  0.00           C  
HETATM   41  C31 UNL     1      -4.068  -8.228  -2.390  1.00  0.00           C  
HETATM   42  O10 UNL     1      -4.930  -8.954  -1.532  1.00  0.00           O  
HETATM   43  C32 UNL     1      -4.617  -6.359  -0.954  1.00  0.00           C  
HETATM   44  O11 UNL     1      -5.825  -6.707  -1.507  1.00  0.00           O  
HETATM   45  C33 UNL     1      -4.268  -4.909  -1.226  1.00  0.00           C  
HETATM   46  O12 UNL     1      -4.168  -4.611  -2.559  1.00  0.00           O  
HETATM   47  C34 UNL     1      -4.939  -3.539  -2.990  1.00  0.00           C  
HETATM   48  O13 UNL     1      -5.921  -4.016  -3.808  1.00  0.00           O  
HETATM   49  C35 UNL     1      -5.937  -3.618  -5.105  1.00  0.00           C  
HETATM   50  C36 UNL     1      -6.604  -4.748  -5.909  1.00  0.00           C  
HETATM   51  O14 UNL     1      -7.896  -4.985  -5.472  1.00  0.00           O  
HETATM   52  C37 UNL     1      -4.579  -3.435  -5.748  1.00  0.00           C  
HETATM   53  O15 UNL     1      -3.941  -4.642  -5.892  1.00  0.00           O  
HETATM   54  C38 UNL     1      -3.838  -2.407  -4.967  1.00  0.00           C  
HETATM   55  O16 UNL     1      -2.470  -2.485  -5.228  1.00  0.00           O  
HETATM   56  C39 UNL     1      -4.136  -2.397  -3.491  1.00  0.00           C  
HETATM   57  N2  UNL     1      -4.733  -1.132  -3.075  1.00  0.00           N  
HETATM   58  C40 UNL     1      -4.039  -0.144  -2.375  1.00  0.00           C  
HETATM   59  C41 UNL     1      -4.613   1.143  -1.934  1.00  0.00           C  
HETATM   60  O17 UNL     1      -2.832  -0.372  -2.101  1.00  0.00           O  
HETATM   61  C42 UNL     1      -2.872  -4.641  -0.612  1.00  0.00           C  
HETATM   62  O18 UNL     1      -2.983  -4.964   0.714  1.00  0.00           O  
HETATM   63  C43 UNL     1       1.140  -6.507  -1.854  1.00  0.00           C  
HETATM   64  O19 UNL     1       1.497  -7.538  -1.042  1.00  0.00           O  
HETATM   65  C44 UNL     1       2.299  -5.839  -2.584  1.00  0.00           C  
HETATM   66  O20 UNL     1       1.819  -5.459  -3.842  1.00  0.00           O  
HETATM   67  C45 UNL     1       5.280  -2.509  -1.240  1.00  0.00           C  
HETATM   68  O21 UNL     1       4.947  -2.587   0.081  1.00  0.00           O  
HETATM   69  C46 UNL     1       5.568  -1.096  -1.734  1.00  0.00           C  
HETATM   70  O22 UNL     1       6.846  -0.981  -2.268  1.00  0.00           O  
HETATM   71  C47 UNL     1       0.666   0.084  -1.126  1.00  0.00           C  
HETATM   72  O23 UNL     1       0.223   0.161  -2.438  1.00  0.00           O  
HETATM   73  C48 UNL     1      -0.427   0.339  -0.139  1.00  0.00           C  
HETATM   74  C49 UNL     1      -0.848  -0.594   0.686  1.00  0.00           C  
HETATM   75  C50 UNL     1      -1.889  -0.519   1.709  1.00  0.00           C  
HETATM   76  C51 UNL     1      -2.537   0.794   1.958  1.00  0.00           C  
HETATM   77  C52 UNL     1      -1.589   1.787   2.512  1.00  0.00           C  
HETATM   78  C53 UNL     1      -2.176   3.117   2.866  1.00  0.00           C  
HETATM   79  C54 UNL     1      -2.837   3.907   1.825  1.00  0.00           C  
HETATM   80  C55 UNL     1      -1.957   4.310   0.667  1.00  0.00           C  
HETATM   81  C56 UNL     1      -2.739   5.123  -0.352  1.00  0.00           C  
HETATM   82  C57 UNL     1      -1.824   5.491  -1.486  1.00  0.00           C  
HETATM   83  C58 UNL     1      -1.248   4.331  -2.229  1.00  0.00           C  
HETATM   84  C59 UNL     1      -0.358   4.814  -3.386  1.00  0.00           C  
HETATM   85  C60 UNL     1       0.151   3.544  -4.053  1.00  0.00           C  
HETATM   86  C61 UNL     1       1.037   3.907  -5.200  1.00  0.00           C  
HETATM   87  C62 UNL     1       1.572   2.676  -5.907  1.00  0.00           C  
HETATM   88  H1  UNL     1      -0.392   8.009   4.982  1.00  0.00           H  
HETATM   89  H2  UNL     1      -1.589   8.517   6.203  1.00  0.00           H  
HETATM   90  H3  UNL     1      -1.691   9.091   4.462  1.00  0.00           H  
HETATM   91  H4  UNL     1      -0.626  10.943   5.530  1.00  0.00           H  
HETATM   92  H5  UNL     1       0.790   9.932   5.045  1.00  0.00           H  
HETATM   93  H6  UNL     1       1.053  10.651   7.361  1.00  0.00           H  
HETATM   94  H7  UNL     1      -0.515   9.894   7.808  1.00  0.00           H  
HETATM   95  H8  UNL     1       1.907   8.513   6.513  1.00  0.00           H  
HETATM   96  H9  UNL     1       0.346   7.707   7.042  1.00  0.00           H  
HETATM   97  H10 UNL     1       2.339   9.021   8.917  1.00  0.00           H  
HETATM   98  H11 UNL     1       0.794   8.276   9.400  1.00  0.00           H  
HETATM   99  H12 UNL     1       2.641   6.743   9.762  1.00  0.00           H  
HETATM  100  H13 UNL     1       3.286   6.992   8.134  1.00  0.00           H  
HETATM  101  H14 UNL     1       0.644   5.691   9.002  1.00  0.00           H  
HETATM  102  H15 UNL     1       1.097   5.840   7.245  1.00  0.00           H  
HETATM  103  H16 UNL     1       2.478   4.293   9.426  1.00  0.00           H  
HETATM  104  H17 UNL     1       3.189   4.558   7.796  1.00  0.00           H  
HETATM  105  H18 UNL     1       0.371   3.336   8.433  1.00  0.00           H  
HETATM  106  H19 UNL     1       0.655   1.962   6.492  1.00  0.00           H  
HETATM  107  H20 UNL     1       3.446   3.433   6.284  1.00  0.00           H  
HETATM  108  H21 UNL     1       2.393   3.007   4.873  1.00  0.00           H  
HETATM  109  H22 UNL     1       3.458   1.115   6.982  1.00  0.00           H  
HETATM  110  H23 UNL     1       2.391   0.733   5.541  1.00  0.00           H  
HETATM  111  H24 UNL     1       5.292   1.694   5.843  1.00  0.00           H  
HETATM  112  H25 UNL     1       4.615   1.832   4.247  1.00  0.00           H  
HETATM  113  H26 UNL     1       5.816  -0.346   4.513  1.00  0.00           H  
HETATM  114  H27 UNL     1       5.099  -0.507   6.142  1.00  0.00           H  
HETATM  115  H28 UNL     1       4.313  -2.204   4.767  1.00  0.00           H  
HETATM  116  H29 UNL     1       2.933  -1.200   5.181  1.00  0.00           H  
HETATM  117  H30 UNL     1       4.291  -1.403   2.460  1.00  0.00           H  
HETATM  118  H31 UNL     1       2.679  -1.912   2.997  1.00  0.00           H  
HETATM  119  H32 UNL     1       3.404   1.076   2.697  1.00  0.00           H  
HETATM  120  H33 UNL     1       1.879   0.348   3.231  1.00  0.00           H  
HETATM  121  H34 UNL     1       2.323   2.038   0.896  1.00  0.00           H  
HETATM  122  H35 UNL     1       1.189   2.101  -1.070  1.00  0.00           H  
HETATM  123  H36 UNL     1       3.638   1.765  -1.735  1.00  0.00           H  
HETATM  124  H37 UNL     1       2.506   1.168  -2.968  1.00  0.00           H  
HETATM  125  H38 UNL     1       4.822   0.414  -3.060  1.00  0.00           H  
HETATM  126  H39 UNL     1       5.834  -2.650  -3.558  1.00  0.00           H  
HETATM  127  H40 UNL     1       4.775  -3.069  -5.614  1.00  0.00           H  
HETATM  128  H41 UNL     1       3.192  -3.387  -4.930  1.00  0.00           H  
HETATM  129  H42 UNL     1       5.402  -4.996  -5.290  1.00  0.00           H  
HETATM  130  H43 UNL     1       3.254  -2.553  -2.014  1.00  0.00           H  
HETATM  131  H44 UNL     1       2.165  -3.754  -1.861  1.00  0.00           H  
HETATM  132  H45 UNL     1       1.205  -3.927   0.321  1.00  0.00           H  
HETATM  133  H46 UNL     1       1.592  -6.865   1.168  1.00  0.00           H  
HETATM  134  H47 UNL     1       0.218  -5.795   1.773  1.00  0.00           H  
HETATM  135  H48 UNL     1       1.727  -5.265   3.138  1.00  0.00           H  
HETATM  136  H49 UNL     1       0.314  -4.598  -1.788  1.00  0.00           H  
HETATM  137  H50 UNL     1      -1.476  -4.688  -2.149  1.00  0.00           H  
HETATM  138  H51 UNL     1      -2.863  -7.662  -0.734  1.00  0.00           H  
HETATM  139  H52 UNL     1      -4.730  -7.833  -3.188  1.00  0.00           H  
HETATM  140  H53 UNL     1      -3.340  -8.904  -2.869  1.00  0.00           H  
HETATM  141  H54 UNL     1      -4.397  -9.097  -0.701  1.00  0.00           H  
HETATM  142  H55 UNL     1      -4.609  -6.529   0.123  1.00  0.00           H  
HETATM  143  H56 UNL     1      -5.943  -6.382  -2.432  1.00  0.00           H  
HETATM  144  H57 UNL     1      -4.977  -4.260  -0.692  1.00  0.00           H  
HETATM  145  H58 UNL     1      -5.469  -3.172  -2.057  1.00  0.00           H  
HETATM  146  H59 UNL     1      -6.580  -2.739  -5.233  1.00  0.00           H  
HETATM  147  H60 UNL     1      -6.609  -4.480  -6.996  1.00  0.00           H  
HETATM  148  H61 UNL     1      -6.031  -5.698  -5.809  1.00  0.00           H  
HETATM  149  H62 UNL     1      -8.357  -4.110  -5.425  1.00  0.00           H  
HETATM  150  H63 UNL     1      -4.807  -3.062  -6.789  1.00  0.00           H  
HETATM  151  H64 UNL     1      -3.439  -4.650  -6.745  1.00  0.00           H  
HETATM  152  H65 UNL     1      -4.153  -1.400  -5.377  1.00  0.00           H  
HETATM  153  H66 UNL     1      -2.301  -2.959  -6.081  1.00  0.00           H  
HETATM  154  H67 UNL     1      -3.128  -2.428  -2.989  1.00  0.00           H  
HETATM  155  H68 UNL     1      -5.727  -0.979  -3.316  1.00  0.00           H  
HETATM  156  H69 UNL     1      -5.110   1.015  -0.954  1.00  0.00           H  
HETATM  157  H70 UNL     1      -5.354   1.458  -2.688  1.00  0.00           H  
HETATM  158  H71 UNL     1      -3.842   1.933  -1.782  1.00  0.00           H  
HETATM  159  H72 UNL     1      -2.668  -3.551  -0.690  1.00  0.00           H  
HETATM  160  H73 UNL     1      -2.297  -4.632   1.314  1.00  0.00           H  
HETATM  161  H74 UNL     1       0.387  -6.863  -2.586  1.00  0.00           H  
HETATM  162  H75 UNL     1       1.629  -8.397  -1.507  1.00  0.00           H  
HETATM  163  H76 UNL     1       3.111  -6.570  -2.663  1.00  0.00           H  
HETATM  164  H77 UNL     1       1.209  -4.687  -3.758  1.00  0.00           H  
HETATM  165  H78 UNL     1       6.221  -3.099  -1.460  1.00  0.00           H  
HETATM  166  H79 UNL     1       5.308  -3.438   0.450  1.00  0.00           H  
HETATM  167  H80 UNL     1       5.575  -0.459  -0.810  1.00  0.00           H  
HETATM  168  H81 UNL     1       7.082  -0.004  -2.239  1.00  0.00           H  
HETATM  169  H82 UNL     1       1.039  -0.928  -0.977  1.00  0.00           H  
HETATM  170  H83 UNL     1       0.634  -0.509  -3.037  1.00  0.00           H  
HETATM  171  H84 UNL     1      -0.893   1.301  -0.143  1.00  0.00           H  
HETATM  172  H85 UNL     1      -0.368  -1.618   0.627  1.00  0.00           H  
HETATM  173  H86 UNL     1      -2.671  -1.327   1.512  1.00  0.00           H  
HETATM  174  H87 UNL     1      -1.422  -0.826   2.699  1.00  0.00           H  
HETATM  175  H88 UNL     1      -3.398   0.633   2.664  1.00  0.00           H  
HETATM  176  H89 UNL     1      -2.999   1.113   0.993  1.00  0.00           H  
HETATM  177  H90 UNL     1      -1.191   1.311   3.487  1.00  0.00           H  
HETATM  178  H91 UNL     1      -0.671   1.947   1.943  1.00  0.00           H  
HETATM  179  H92 UNL     1      -2.841   2.930   3.760  1.00  0.00           H  
HETATM  180  H93 UNL     1      -1.360   3.772   3.316  1.00  0.00           H  
HETATM  181  H94 UNL     1      -3.816   3.501   1.474  1.00  0.00           H  
HETATM  182  H95 UNL     1      -3.136   4.895   2.303  1.00  0.00           H  
HETATM  183  H96 UNL     1      -1.142   4.957   1.060  1.00  0.00           H  
HETATM  184  H97 UNL     1      -1.516   3.480   0.140  1.00  0.00           H  
HETATM  185  H98 UNL     1      -3.537   4.468  -0.817  1.00  0.00           H  
HETATM  186  H99 UNL     1      -3.166   6.024   0.089  1.00  0.00           H  
HETATM  187  HA0 UNL     1      -2.408   6.114  -2.208  1.00  0.00           H  
HETATM  188  HA1 UNL     1      -0.998   6.102  -1.044  1.00  0.00           H  
HETATM  189  HA2 UNL     1      -0.573   3.733  -1.553  1.00  0.00           H  
HETATM  190  HA3 UNL     1      -2.009   3.671  -2.678  1.00  0.00           H  
HETATM  191  HA4 UNL     1       0.487   5.410  -3.046  1.00  0.00           H  
HETATM  192  HA5 UNL     1      -1.046   5.318  -4.089  1.00  0.00           H  
HETATM  193  HA6 UNL     1       0.674   2.922  -3.311  1.00  0.00           H  
HETATM  194  HA7 UNL     1      -0.756   2.960  -4.356  1.00  0.00           H  
HETATM  195  HA8 UNL     1       1.848   4.546  -4.809  1.00  0.00           H  
HETATM  196  HA9 UNL     1       0.441   4.482  -5.965  1.00  0.00           H  
HETATM  197  HB0 UNL     1       1.079   1.784  -5.490  1.00  0.00           H  
HETATM  198  HB1 UNL     1       2.681   2.685  -5.765  1.00  0.00           H  
HETATM  199  HB2 UNL     1       1.349   2.702  -7.009  1.00  0.00           H  
CONECT    1    2   88   89   90
CONECT    2    3   91   92
CONECT    3    4   93   94
CONECT    4    5   95   96
CONECT    5    6   97   98
CONECT    6    7   99  100
CONECT    7    8  101  102
CONECT    8    9  103  104
CONECT    9   10   10  105
CONECT   10   11  106
CONECT   11   12  107  108
CONECT   12   13  109  110
CONECT   13   14  111  112
CONECT   14   15  113  114
CONECT   15   16  115  116
CONECT   16   17  117  118
CONECT   17   18  119  120
CONECT   18   19   19   20
CONECT   20   21  121
CONECT   21   22   71  122
CONECT   22   23  123  124
CONECT   23   24
CONECT   24   25   69  125
CONECT   25   26
CONECT   26   27   29  126
CONECT   27   28  127  128
CONECT   28  129
CONECT   29   30   67  130
CONECT   30   31
CONECT   31   32   65  131
CONECT   32   33
CONECT   33   34   36  132
CONECT   34   35  133  134
CONECT   35  135
CONECT   36   37   63  136
CONECT   37   38
CONECT   38   39   61  137
CONECT   39   40
CONECT   40   41   43  138
CONECT   41   42  139  140
CONECT   42  141
CONECT   43   44   45  142
CONECT   44  143
CONECT   45   46   61  144
CONECT   46   47
CONECT   47   48   56  145
CONECT   48   49
CONECT   49   50   52  146
CONECT   50   51  147  148
CONECT   51  149
CONECT   52   53   54  150
CONECT   53  151
CONECT   54   55   56  152
CONECT   55  153
CONECT   56   57  154
CONECT   57   58  155
CONECT   58   59   60   60
CONECT   59  156  157  158
CONECT   61   62  159
CONECT   62  160
CONECT   63   64   65  161
CONECT   64  162
CONECT   65   66  163
CONECT   66  164
CONECT   67   68   69  165
CONECT   68  166
CONECT   69   70  167
CONECT   70  168
CONECT   71   72   73  169
CONECT   72  170
CONECT   73   74   74  171
CONECT   74   75  172
CONECT   75   76  173  174
CONECT   76   77  175  176
CONECT   77   78  177  178
CONECT   78   79  179  180
CONECT   79   80  181  182
CONECT   80   81  183  184
CONECT   81   82  185  186
CONECT   82   83  187  188
CONECT   83   84  189  190
CONECT   84   85  191  192
CONECT   85   86  193  194
CONECT   86   87  195  196
CONECT   87  197  198  199
END
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SMILES for HMDB0004959 (Tetrahexosylceramide (d18:1/9Z-18:1))

CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0004959 (Tetrahexosylceramide (d18:1/9Z-18:1))

InChI=1S/C62H112N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-53(77)51(75)56(44(36-67)83-60)85-61-54(78)52(76)57(45(37-68)84-61)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)48(72)42(34-65)81-59/h18-19,30,32,40-45,47-62,65-68,70,72-79H,4-17,20-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b19-18-,32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(9Z)-N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidateHMDB
GalNAc-beta1->3gal-alpha1->3gal-beta1->4GLC-beta1->1'cerHMDB
Ganglioside GB4HMDB
Ganglioside GL 4HMDB
Gb4HMDB
IGb4cerHMDB
N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramideHMDB
N-Acetyl-delta-galactosaminyl-1,3-delta-galactosyl-1,4-delta-galactosyl-1,4-delta-glucosylceramideHMDB
N-Acetyl-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramideHMDB
N-Acetyl-galactosaminyl-1,3-delta-galactosyl-1,4-delta-galactosyl-1,4-delta-glucosylceramideHMDB
Parvovirus b19 receptorHMDB
Chemical FormulaC62H112N2O23
Average Molecular Weight1253.5523
Monoisotopic Molecular Weight1252.7655879
IUPAC Name(9Z)-N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)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)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C62H112N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-53(77)51(75)56(44(36-67)83-60)85-61-54(78)52(76)57(45(37-68)84-61)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)48(72)42(34-65)81-59/h18-19,30,32,40-45,47-62,65-68,70,72-79H,4-17,20-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b19-18-,32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62+/m0/s1
InChI KeyRAYORSFMGOKRRF-GVCCHFOSSA-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
  • Oligosaccharide
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Oxane
  • Acetamide
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • 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 Solubility0Not Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP3.79ALOGPS
logP4.02ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.59ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area395.03 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity316.85 m³·mol⁻¹ChemAxon
Polarizability141 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+346.9330932474
DeepCCS[M-H]-345.24730932474
DeepCCS[M-2H]-379.68830932474
DeepCCS[M+Na]+353.15830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahexosylceramide (d18:1/9Z-18:1) 10V, Positive-QTOFsplash10-0v0a-1093050110-a37832b2e746a88690be2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahexosylceramide (d18:1/9Z-18:1) 20V, Positive-QTOFsplash10-0faj-1968070310-5be3de1a432b49cc9a832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahexosylceramide (d18:1/9Z-18:1) 40V, Positive-QTOFsplash10-000w-5924140000-f550a818f6ca0c6f1d452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahexosylceramide (d18:1/9Z-18:1) 10V, Negative-QTOFsplash10-0udi-0290000120-4c4179b6e75635368bbf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahexosylceramide (d18:1/9Z-18:1) 20V, Negative-QTOFsplash10-03di-4951031110-3d62c7742b48c5414e952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahexosylceramide (d18:1/9Z-18:1) 40V, Negative-QTOFsplash10-0c29-8954224410-8f96b9ffdb13c7fc24582021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • Brain
  • Erythrocyte
  • Fibroblasts
  • Kidney
  • Liver
  • Neuron
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023546
KNApSAcK IDNot Available
Chemspider ID16744944
KEGG Compound IDC03272
BioCyc IDN-ACETYL-D-GALACTOSAMINYL-13-D-GALACT
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7212
PubChem Compound20057344
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ohdoi C, Nyhan WL, Kuhara T: Chemical diagnosis of Lesch-Nyhan syndrome using gas chromatography-mass spectrometry detection. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jul 15;792(1):123-30. [PubMed:12829005 ]
  2. Ledvinova J, Poupetova H, Hanackova A, Pisacka M, Elleder M: Blood group B glycosphingolipids in alpha-galactosidase deficiency (Fabry disease): influence of secretor status. Biochim Biophys Acta. 1997 Apr 1;1345(2):180-7. [PubMed:9106497 ]
  3. Choudhury A, Dominguez M, Puri V, Sharma DK, Narita K, Wheatley CL, Marks DL, Pagano RE: Rab proteins mediate Golgi transport of caveola-internalized glycosphingolipids and correct lipid trafficking in Niemann-Pick C cells. J Clin Invest. 2002 Jun;109(12):1541-50. [PubMed:12070301 ]
  4. Ogawa-Goto K, Ohta Y, Kubota K, Funamoto N, Abe T, Taki T, Nagashima K: Glycosphingolipids of human peripheral nervous system myelins isolated from cauda equina. J Neurochem. 1993 Oct;61(4):1398-403. [PubMed:7690848 ]
  5. Kannagi R, Fukuda MN, Hakomori S: A new glycolipid antigen isolated from human erythrocyte membranes reacting with antibodies directed to globo-N-tetraosylceramide (globoside). J Biol Chem. 1982 Apr 25;257(8):4438-42. [PubMed:7068643 ]
  6. Kunishita T, Taketomi T: Sphingomyelin storage in a patient with myoclonus epilepsy as a main clinical symptom -- a varient in Niemann-Pick disease type C. Jpn J Exp Med. 1979 Apr;49(2):151-6. [PubMed:113605 ]
  7. Zdebska E, Mendek-Czajkowska E, Ploski R, Woeniewicz B, Koscielak J: Heterozygosity of CDAN II (HEMPAS) gene may be detected by the analysis of erythrocyte membrane glycoconjugates from healthy carriers. Haematologica. 2002 Feb;87(2):126-30. [PubMed:11836161 ]
  8. Dawson G, Kruski AW, Scanu AM: Distribution of glycosphingolipids in the serum lipoproteins of normal human subjects and patients with hypo- and hyperlipidemias. J Lipid Res. 1976 Mar;17(2):125-31. [PubMed:178813 ]
  9. Hansson GC, Wazniowska K, Rock JA, Ness PM, Kickler TS, Shirey RS, Niebyl JR, Zopf D: The glycosphingolipid composition of the placenta of a blood group P fetus delivered by a blood group Pk1 woman and analysis of the anti-globoside antibodies found in maternal serum. Arch Biochem Biophys. 1988 Jan;260(1):168-76. [PubMed:3341739 ]
  10. Tillack TW, Allietta M, Moran RE, Young WW Jr: Localization of globoside and Forssman glycolipids on erythrocyte membranes. Biochim Biophys Acta. 1983 Aug 24;733(1):15-24. [PubMed:6603868 ]
  11. Marcus DM, Naiki M, Kundu SK: Abnormalities in the glycosphingolipid content of human Pk and p erythrocytes. Proc Natl Acad Sci U S A. 1976 Sep;73(9):3263-7. [PubMed:1067617 ]
  12. Kundu SK, Steane SM, Bloom JE, Marcus DM: Abnormal glycolipid composition of erythrocytes with a weak P antigen. Vox Sang. 1978 Sep;35(3):160-7. [PubMed:676244 ]
  13. Tatematsu M, Imaida K, Ito N, Togari H, Suzuki Y, Ogiu T: Sandhoff disease. Acta Pathol Jpn. 1981 May;31(3):503-12. [PubMed:7270152 ]
  14. Zdebska E, Anselstetter V, Pacuszka T, Krauze R, Chelstowska A, Heimpel H, Koscielak J: Glycolipids and glycopeptides of red cell membranes in congenital dyserythropoietic anaemia type II (CDA II). Br J Haematol. 1987 Jul;66(3):385-91. [PubMed:3620357 ]
  15. Snyder PD Jr, Krivit W, Sweeley CC: Generalized accumulation of neutral glycosphingolipids with G M2 ganglioside accumulation in the brain. J Lipid Res. 1972 Jan;13(1):128-36. [PubMed:5059190 ]
  16. Leffler H, Lomberg H, Gotschlich E, Hagberg L, Jodal U, Korhonen T, Samuelsson BE, Schoolnik G, Svanborg-Eden C: Chemical and clinical studies on the interaction of Escherichia coli with host glycolipid receptors in urinary tract infection. Scand J Infect Dis Suppl. 1982;33:46-51. [PubMed:6127802 ]
  17. Kijimoto-Ochiai S, Naiki M, Makita A: Defects of glycosyltransferase activities in human fibroblasts of Pk and p blood group phenotypes. Proc Natl Acad Sci U S A. 1977 Dec;74(12):5407-10. [PubMed:271963 ]

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