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Showing metabocard for Galabiosylceramide (d18:1/26:0) (HMDB0004839)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (61) Show 61 proteinsXML
enzymes (61) Show 61 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:22 UTC
HMDB IDHMDB0004839
Secondary Accession Numbers
  • HMDB04839
Metabolite Identification
Common NameGalabiosylceramide (d18:1/26:0)
DescriptionGalabiosylceramide is a non-acidic diglycosphingolipids, i.e. a sphingolipid with two or more carbohydrate moieties attached to a ceramide unit. It is a vital component of cellular membranes of most eukaryotic organisms and some bacteria. Its abundance relative to other lipids is usually low other than in epithelial and neuronal cells. Galabiosylceramide has also been found in small amounts in kidney and pancreas, for example. Galabiosylceramide is one of the lipids that accumulates in excessive amounts in Fabry's disease. It is the precursor of the gala series of oligoglycosylceramides. An animal tissues, biosynthesis involves addition of a second monosaccharides unit from the appropriate sugar nucleotide to a monoglycosylceramide, catalysed by a glycosyl transferase, in the lumen of the Golgi apparatus. Glycolipids are important components of the body's immune defense system, either in haptenic reactivity or in antibody-producing potency, i.e. as cellular immunogens or antigens. Certain glycolipids are involved in the antigenicity of blood group determinants, while others bind to specific toxins or bacteria. Some also function as receptors for cellular recognition, and they can be specific for particular tissues or tumours.
Structure
Data?1582752316
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004839 (Galabiosylceramide (d18:1/26:0))


  Mrv0541 02231220002D          

 70 71  0  0  1  0            999 V2000
    2.4543   -7.3959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7413   -6.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3160   -6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1711   -4.4720    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 HMDB0004839 (Galabiosylceramide (d18:1/26:0))

HMDB0004839
     RDKit          3D
Galabiosylceramide (d18:1/26:0)
177178  0  0  0  0  0  0  0  0999 V2000
    2.1496    4.3144   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683    2.9177   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555    2.7414   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    1.3625   -2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    1.0916   -2.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -0.2758   -3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -0.5182   -3.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -1.8685   -3.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -3.0766   -2.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -3.3502   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1190   -4.3466   -2.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -4.3873   -3.6266 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0004839 (Galabiosylceramide (d18:1/26:0))


  Mrv0541 02231220002D          

 70 71  0  0  1  0            999 V2000
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   19.6059   -5.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3191   -5.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0348   -5.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7480   -5.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4637   -5.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1769   -5.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8926   -5.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6058   -5.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3215   -5.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0348   -5.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7505   -5.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
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  5  9  1  1  0  0  0
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 11 10  1  0  0  0  0
  1 12  1  6  0  0  0
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 70 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004839

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C56H107NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h37,39,44-47,49-56,58-60,62-66H,3-36,38,40-43H2,1-2H3,(H,57,61)/b39-37-/t44?,45?,46-,47-,49+,50+,51-,52-,53-,54+,55-,56-/m1/s1

> <INCHI_KEY>
IQRQEGPSHLXODZ-DFZKWIJMSA-N

> <FORMULA>
C56H107NO13

> <MOLECULAR_WEIGHT>
1002.4477

> <EXACT_MASS>
1001.774242515

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
123.8378661774839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.74

> <JCHEM_LOGP>
11.76937050233333

> <ALOGPS_LOGS>
-5.78

> <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>
276.6123

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004839 (Galabiosylceramide (d18:1/26:0))

HMDB0004839
     RDKit          3D
Galabiosylceramide (d18:1/26:0)
177178  0  0  0  0  0  0  0  0999 V2000
    2.1496    4.3144   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683    2.9177   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555    2.7414   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    1.3625   -2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    1.0916   -2.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -0.2758   -3.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -0.5182   -3.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -1.8685   -3.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -3.0766   -2.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -3.3502   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -2.6381   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -2.4949    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -1.7524    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -1.6680    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -2.0910    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -2.6811   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453   -3.7675   -0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -3.2103   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -3.3304   -1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -4.3466   -2.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -4.3873   -3.6266 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2943   -4.2203   -4.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -4.6763   -5.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6248   -5.9808   -5.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -6.4843   -7.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -4.7625   -6.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7945   -5.0686   -7.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -4.0989   -8.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4652   -4.6405   -8.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -3.7030   -9.7314 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9440   -2.7311   -8.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5503   -1.7960   -9.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -2.9357  -10.6450 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9973   -1.6391  -10.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -3.6965  -10.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9335   -3.1693  -11.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -3.5598   -9.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1101   -4.2051   -9.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -5.8039   -5.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2762   -7.0964   -5.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -5.6584   -3.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4152   -5.5963   -3.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.1093    0.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -2.2613    1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -3.3661    2.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -1.2771    2.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -1.7158    3.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -0.9342    4.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    0.5015    5.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    0.7107    5.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718    2.1816    5.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.5530    5.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    2.1808    4.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    2.8945    3.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    4.3708    3.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    5.1417    2.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    5.0977    3.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    5.9990    3.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    5.9587    4.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379    6.5139    5.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556    6.3758    6.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115    4.9495    6.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845    4.8900    7.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545    3.5060    8.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588    2.4707    7.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3009    2.4828    6.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887    3.6192    5.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3863    3.4788    4.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2166    2.2283    3.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9317    2.1678    2.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322    4.3862   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    5.0883   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    4.4880   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.8200   -3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    2.1984   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    2.8603   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    3.5474   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    1.2494   -3.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    0.6278   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.2254   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    1.8675   -3.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -0.2906   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -1.0307   -2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    0.2605   -3.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -0.2319   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779   -1.8887   -3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -1.9716   -4.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -3.9618   -3.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -3.2063   -2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496   -4.5055   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -3.4906   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -3.1868    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -1.6199   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -3.5496    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -2.0538    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142   -2.3119   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -0.7168   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -1.2124    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -1.9713    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -1.9225   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -4.5737   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -4.1106    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -2.3792   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895   -3.5283   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694   -3.5583   -3.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -3.9329   -6.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -5.8601   -5.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560   -6.7917   -5.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -6.9962   -7.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3024   -1.3323   -9.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -2.8646  -11.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -1.0790  -10.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -4.7874  -10.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962   -3.6508  -12.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -2.4728   -9.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -5.1420   -9.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464   -5.6552   -5.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -7.2542   -6.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -6.5452   -3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029   -6.1282   -2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4688   -1.2742    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -0.2964    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495   -2.7530    3.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1829   -1.0490    4.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7845    0.1785    6.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4749    2.8207    4.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139    2.4472    6.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    3.6459    5.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    2.0641    6.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    1.0627    4.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    2.3046    4.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    2.5566    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    2.5362    2.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    4.6894    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    4.7675    3.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    4.9248    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    6.2467    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    4.1328    4.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    5.6195    4.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039    5.6831    2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    7.0420    3.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    6.5176    3.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065    4.9125    4.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    7.5904    5.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    5.9361    6.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031    6.9185    6.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    6.8872    7.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4910    4.3646    6.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    4.4492    7.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653    5.3853    8.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    5.5560    7.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9350    3.4886    8.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110    3.1318    8.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    2.2812    6.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418    1.4763    7.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3336    2.2606    6.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159    1.5514    5.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5556    4.5731    5.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3166    3.7706    4.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3463    3.4366    4.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3345    4.3646    3.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0477    2.2395    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3579    1.3575    3.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1027    2.4124    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340    1.1689    2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946    2.8862    2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0004839 (Galabiosylceramide (d18:1/26:0))

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       4.581 -13.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.583 -15.346   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.236 -16.116   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.250 -13.031   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.905 -15.342   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.921 -13.797   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.914 -16.121   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.238 -17.657   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.576 -16.107   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.590 -13.022   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.580 -11.417   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.916 -13.037   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.921 -10.736   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.923 -12.276   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.576 -13.047   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.590  -9.961   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.245 -12.272   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.261 -10.727   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.253 -13.051   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.578 -14.587   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.930  -9.952   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.919  -8.348   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.256  -9.968   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.591 -10.735   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.923  -9.962   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.925  -8.422   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.592  -7.650   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      15.257 -10.731   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      16.590  -9.961   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.590  -8.421   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.260  -7.654   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.594  -6.110   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.929  -5.342   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.261  -6.116   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.596  -5.349   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.928  -6.122   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.264  -5.356   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.595  -6.129   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.931  -5.363   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.263  -6.136   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.598  -5.370   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.930  -6.143   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.266  -5.377   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.597  -6.150   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.933  -5.383   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.927 -10.727   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.258  -9.953   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.594 -10.719   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.925  -9.944   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.261 -10.710   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.592  -9.936   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.928 -10.702   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.260  -9.928   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.596 -10.694   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.927  -9.919   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.263 -10.685   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.594  -9.911   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.930 -10.677   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      35.262  -9.903   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      36.598 -10.669   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      37.929  -9.894   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      39.265 -10.660   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      40.596  -9.886   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      41.932 -10.652   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      43.264  -9.878   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      44.600 -10.644   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      45.931  -9.870   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      47.267 -10.635   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      48.598  -9.861   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      49.934 -10.627   0.000  0.00  0.00           C+0
CONECT    1    2    4   12                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    8    5                                                  
CONECT    4    1    6                                                       
CONECT    5    3    6    9                                                  
CONECT    6    4    5   10                                                  
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    5                                                            
CONECT   10    6   11                                                       
CONECT   11   10                                                            
CONECT   12    1   17                                                       
CONECT   13   14   16   23                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   20   17                                                  
CONECT   16   13   18                                                       
CONECT   17   15   18   12                                                  
CONECT   18   16   17   21                                                  
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   18   22                                                       
CONECT   22   21                                                            
CONECT   23   13   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   32                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   46                                                  
CONECT   30   29                                                            
CONECT   31   26                                                            
CONECT   32   27   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   29   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  142    0
END
Download

3D PDB for HMDB0004839 (Galabiosylceramide (d18:1/26:0))

COMPND    HMDB0004839
HETATM    1  C1  UNL     1       2.150   4.314  -1.761  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.768   2.918  -2.238  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.255   2.741  -2.168  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.089   1.363  -2.658  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.575   1.092  -2.626  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.902  -0.276  -3.136  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.416  -0.518  -3.108  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.746  -1.868  -3.585  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.410  -3.077  -2.795  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.123  -3.350  -1.556  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.181  -2.638  -0.316  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.051  -2.495   0.622  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.863  -1.752   0.090  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.807  -1.668   1.152  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.413  -2.091   0.985  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.886  -2.681  -0.250  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.145  -3.767  -0.663  1.00  0.00           O  
HETATM   18  C17 UNL     1       2.340  -3.210  -0.156  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.779  -3.330  -1.597  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.119  -4.347  -2.275  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.461  -4.387  -3.627  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.294  -4.220  -4.339  1.00  0.00           O  
HETATM   23  C20 UNL     1       1.362  -4.676  -5.647  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.625  -5.981  -5.829  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.692  -6.484  -7.125  1.00  0.00           O  
HETATM   26  C22 UNL     1       2.779  -4.762  -6.141  1.00  0.00           C  
HETATM   27  O5  UNL     1       2.794  -5.069  -7.473  1.00  0.00           O  
HETATM   28  C23 UNL     1       3.373  -4.099  -8.267  1.00  0.00           C  
HETATM   29  O6  UNL     1       4.465  -4.640  -8.940  1.00  0.00           O  
HETATM   30  C24 UNL     1       5.113  -3.703  -9.731  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.944  -2.731  -8.926  1.00  0.00           C  
HETATM   32  O7  UNL     1       6.550  -1.796  -9.782  1.00  0.00           O  
HETATM   33  C26 UNL     1       4.190  -2.936 -10.645  1.00  0.00           C  
HETATM   34  O8  UNL     1       3.997  -1.639 -10.184  1.00  0.00           O  
HETATM   35  C27 UNL     1       2.871  -3.697 -10.637  1.00  0.00           C  
HETATM   36  O9  UNL     1       1.933  -3.169 -11.488  1.00  0.00           O  
HETATM   37  C28 UNL     1       2.328  -3.560  -9.210  1.00  0.00           C  
HETATM   38  O10 UNL     1       1.110  -4.205  -9.138  1.00  0.00           O  
HETATM   39  C29 UNL     1       3.563  -5.804  -5.370  1.00  0.00           C  
HETATM   40  O11 UNL     1       3.276  -7.096  -5.767  1.00  0.00           O  
HETATM   41  C30 UNL     1       3.208  -5.658  -3.899  1.00  0.00           C  
HETATM   42  O12 UNL     1       4.415  -5.596  -3.194  1.00  0.00           O  
HETATM   43  N1  UNL     1       3.135  -2.109   0.419  1.00  0.00           N  
HETATM   44  C31 UNL     1       3.624  -2.261   1.732  1.00  0.00           C  
HETATM   45  O13 UNL     1       3.348  -3.366   2.326  1.00  0.00           O  
HETATM   46  C32 UNL     1       4.421  -1.277   2.511  1.00  0.00           C  
HETATM   47  C33 UNL     1       4.374  -1.716   3.934  1.00  0.00           C  
HETATM   48  C34 UNL     1       5.072  -0.934   4.962  1.00  0.00           C  
HETATM   49  C35 UNL     1       4.703   0.502   5.097  1.00  0.00           C  
HETATM   50  C36 UNL     1       3.201   0.711   5.274  1.00  0.00           C  
HETATM   51  C37 UNL     1       2.972   2.182   5.452  1.00  0.00           C  
HETATM   52  C38 UNL     1       1.498   2.553   5.525  1.00  0.00           C  
HETATM   53  C39 UNL     1       0.829   2.181   4.196  1.00  0.00           C  
HETATM   54  C40 UNL     1       1.453   2.895   3.067  1.00  0.00           C  
HETATM   55  C41 UNL     1       1.450   4.371   3.033  1.00  0.00           C  
HETATM   56  C42 UNL     1       0.217   5.142   2.901  1.00  0.00           C  
HETATM   57  C43 UNL     1      -0.849   5.098   3.927  1.00  0.00           C  
HETATM   58  C44 UNL     1      -2.009   5.999   3.459  1.00  0.00           C  
HETATM   59  C45 UNL     1      -3.134   5.959   4.443  1.00  0.00           C  
HETATM   60  C46 UNL     1      -2.838   6.514   5.791  1.00  0.00           C  
HETATM   61  C47 UNL     1      -4.056   6.376   6.686  1.00  0.00           C  
HETATM   62  C48 UNL     1      -4.412   4.950   6.989  1.00  0.00           C  
HETATM   63  C49 UNL     1      -5.685   4.890   7.816  1.00  0.00           C  
HETATM   64  C50 UNL     1      -6.054   3.506   8.192  1.00  0.00           C  
HETATM   65  C51 UNL     1      -6.259   2.471   7.189  1.00  0.00           C  
HETATM   66  C52 UNL     1      -7.301   2.483   6.170  1.00  0.00           C  
HETATM   67  C53 UNL     1      -7.289   3.619   5.221  1.00  0.00           C  
HETATM   68  C54 UNL     1      -8.386   3.479   4.160  1.00  0.00           C  
HETATM   69  C55 UNL     1      -8.217   2.228   3.329  1.00  0.00           C  
HETATM   70  C56 UNL     1      -6.932   2.168   2.579  1.00  0.00           C  
HETATM   71  H1  UNL     1       2.132   4.386  -0.659  1.00  0.00           H  
HETATM   72  H2  UNL     1       1.539   5.088  -2.272  1.00  0.00           H  
HETATM   73  H3  UNL     1       3.191   4.488  -2.094  1.00  0.00           H  
HETATM   74  H4  UNL     1       2.143   2.820  -3.281  1.00  0.00           H  
HETATM   75  H5  UNL     1       2.311   2.198  -1.618  1.00  0.00           H  
HETATM   76  H6  UNL     1      -0.043   2.860  -1.100  1.00  0.00           H  
HETATM   77  H7  UNL     1      -0.197   3.547  -2.749  1.00  0.00           H  
HETATM   78  H8  UNL     1       0.298   1.249  -3.684  1.00  0.00           H  
HETATM   79  H9  UNL     1       0.455   0.628  -2.013  1.00  0.00           H  
HETATM   80  H10 UNL     1      -1.921   1.225  -1.604  1.00  0.00           H  
HETATM   81  H11 UNL     1      -2.078   1.868  -3.258  1.00  0.00           H  
HETATM   82  H12 UNL     1      -1.624  -0.291  -4.239  1.00  0.00           H  
HETATM   83  H13 UNL     1      -1.402  -1.031  -2.587  1.00  0.00           H  
HETATM   84  H14 UNL     1      -3.815   0.260  -3.826  1.00  0.00           H  
HETATM   85  H15 UNL     1      -3.790  -0.232  -2.125  1.00  0.00           H  
HETATM   86  H16 UNL     1      -4.878  -1.889  -3.807  1.00  0.00           H  
HETATM   87  H17 UNL     1      -3.342  -1.972  -4.656  1.00  0.00           H  
HETATM   88  H18 UNL     1      -3.676  -3.962  -3.506  1.00  0.00           H  
HETATM   89  H19 UNL     1      -2.297  -3.206  -2.729  1.00  0.00           H  
HETATM   90  H20 UNL     1      -3.950  -4.506  -1.322  1.00  0.00           H  
HETATM   91  H21 UNL     1      -5.254  -3.491  -1.896  1.00  0.00           H  
HETATM   92  H22 UNL     1      -5.006  -3.187   0.319  1.00  0.00           H  
HETATM   93  H23 UNL     1      -4.701  -1.620  -0.474  1.00  0.00           H  
HETATM   94  H24 UNL     1      -2.750  -3.550   0.930  1.00  0.00           H  
HETATM   95  H25 UNL     1      -3.381  -2.054   1.611  1.00  0.00           H  
HETATM   96  H26 UNL     1      -1.514  -2.312  -0.774  1.00  0.00           H  
HETATM   97  H27 UNL     1      -2.180  -0.717  -0.151  1.00  0.00           H  
HETATM   98  H28 UNL     1      -1.169  -1.212   2.093  1.00  0.00           H  
HETATM   99  H29 UNL     1       1.102  -1.971   1.876  1.00  0.00           H  
HETATM  100  H30 UNL     1       0.968  -1.923  -1.086  1.00  0.00           H  
HETATM  101  H31 UNL     1       0.381  -4.574  -0.146  1.00  0.00           H  
HETATM  102  H32 UNL     1       2.383  -4.111   0.439  1.00  0.00           H  
HETATM  103  H33 UNL     1       2.614  -2.379  -2.137  1.00  0.00           H  
HETATM  104  H34 UNL     1       3.889  -3.528  -1.572  1.00  0.00           H  
HETATM  105  H35 UNL     1       3.169  -3.558  -3.811  1.00  0.00           H  
HETATM  106  H36 UNL     1       0.835  -3.933  -6.277  1.00  0.00           H  
HETATM  107  H37 UNL     1      -0.469  -5.860  -5.630  1.00  0.00           H  
HETATM  108  H38 UNL     1       1.056  -6.792  -5.191  1.00  0.00           H  
HETATM  109  H39 UNL     1      -0.080  -6.996  -7.412  1.00  0.00           H  
HETATM  110  H40 UNL     1       3.256  -3.786  -5.915  1.00  0.00           H  
HETATM  111  H41 UNL     1       3.686  -3.277  -7.584  1.00  0.00           H  
HETATM  112  H42 UNL     1       5.835  -4.255 -10.371  1.00  0.00           H  
HETATM  113  H43 UNL     1       5.283  -2.155  -8.249  1.00  0.00           H  
HETATM  114  H44 UNL     1       6.697  -3.230  -8.308  1.00  0.00           H  
HETATM  115  H45 UNL     1       7.302  -1.332  -9.338  1.00  0.00           H  
HETATM  116  H46 UNL     1       4.563  -2.865 -11.682  1.00  0.00           H  
HETATM  117  H47 UNL     1       3.515  -1.079 -10.822  1.00  0.00           H  
HETATM  118  H48 UNL     1       3.060  -4.787 -10.783  1.00  0.00           H  
HETATM  119  H49 UNL     1       1.996  -3.651 -12.351  1.00  0.00           H  
HETATM  120  H50 UNL     1       2.162  -2.473  -9.065  1.00  0.00           H  
HETATM  121  H51 UNL     1       1.269  -5.142  -9.443  1.00  0.00           H  
HETATM  122  H52 UNL     1       4.646  -5.655  -5.509  1.00  0.00           H  
HETATM  123  H53 UNL     1       3.626  -7.254  -6.678  1.00  0.00           H  
HETATM  124  H54 UNL     1       2.688  -6.545  -3.487  1.00  0.00           H  
HETATM  125  H55 UNL     1       4.403  -6.128  -2.357  1.00  0.00           H  
HETATM  126  H56 UNL     1       3.318  -1.268  -0.124  1.00  0.00           H  
HETATM  127  H57 UNL     1       5.469  -1.274   2.140  1.00  0.00           H  
HETATM  128  H58 UNL     1       3.966  -0.296   2.322  1.00  0.00           H  
HETATM  129  H59 UNL     1       4.849  -2.753   3.942  1.00  0.00           H  
HETATM  130  H60 UNL     1       3.311  -1.960   4.235  1.00  0.00           H  
HETATM  131  H61 UNL     1       6.183  -1.049   4.769  1.00  0.00           H  
HETATM  132  H62 UNL     1       4.924  -1.428   5.948  1.00  0.00           H  
HETATM  133  H63 UNL     1       5.173   0.890   6.034  1.00  0.00           H  
HETATM  134  H64 UNL     1       5.023   1.153   4.291  1.00  0.00           H  
HETATM  135  H65 UNL     1       2.784   0.179   6.131  1.00  0.00           H  
HETATM  136  H66 UNL     1       2.763   0.351   4.300  1.00  0.00           H  
HETATM  137  H67 UNL     1       3.475   2.821   4.721  1.00  0.00           H  
HETATM  138  H68 UNL     1       3.414   2.447   6.448  1.00  0.00           H  
HETATM  139  H69 UNL     1       1.440   3.646   5.614  1.00  0.00           H  
HETATM  140  H70 UNL     1       0.969   2.064   6.331  1.00  0.00           H  
HETATM  141  H71 UNL     1       0.982   1.063   4.132  1.00  0.00           H  
HETATM  142  H72 UNL     1      -0.237   2.305   4.264  1.00  0.00           H  
HETATM  143  H73 UNL     1       1.003   2.557   2.085  1.00  0.00           H  
HETATM  144  H74 UNL     1       2.541   2.536   2.938  1.00  0.00           H  
HETATM  145  H75 UNL     1       2.150   4.689   2.172  1.00  0.00           H  
HETATM  146  H76 UNL     1       2.074   4.768   3.917  1.00  0.00           H  
HETATM  147  H77 UNL     1      -0.213   4.925   1.856  1.00  0.00           H  
HETATM  148  H78 UNL     1       0.507   6.247   2.806  1.00  0.00           H  
HETATM  149  H79 UNL     1      -1.259   4.133   4.181  1.00  0.00           H  
HETATM  150  H80 UNL     1      -0.463   5.619   4.850  1.00  0.00           H  
HETATM  151  H81 UNL     1      -2.404   5.683   2.479  1.00  0.00           H  
HETATM  152  H82 UNL     1      -1.661   7.042   3.366  1.00  0.00           H  
HETATM  153  H83 UNL     1      -3.990   6.518   3.966  1.00  0.00           H  
HETATM  154  H84 UNL     1      -3.506   4.913   4.543  1.00  0.00           H  
HETATM  155  H85 UNL     1      -2.594   7.590   5.694  1.00  0.00           H  
HETATM  156  H86 UNL     1      -1.992   5.936   6.237  1.00  0.00           H  
HETATM  157  H87 UNL     1      -4.903   6.919   6.246  1.00  0.00           H  
HETATM  158  H88 UNL     1      -3.863   6.887   7.668  1.00  0.00           H  
HETATM  159  H89 UNL     1      -4.491   4.365   6.069  1.00  0.00           H  
HETATM  160  H90 UNL     1      -3.580   4.449   7.579  1.00  0.00           H  
HETATM  161  H91 UNL     1      -5.365   5.385   8.812  1.00  0.00           H  
HETATM  162  H92 UNL     1      -6.415   5.556   7.404  1.00  0.00           H  
HETATM  163  H93 UNL     1      -6.935   3.489   8.900  1.00  0.00           H  
HETATM  164  H94 UNL     1      -5.211   3.132   8.874  1.00  0.00           H  
HETATM  165  H95 UNL     1      -5.230   2.281   6.693  1.00  0.00           H  
HETATM  166  H96 UNL     1      -6.342   1.476   7.789  1.00  0.00           H  
HETATM  167  H97 UNL     1      -8.334   2.261   6.565  1.00  0.00           H  
HETATM  168  H98 UNL     1      -7.116   1.551   5.520  1.00  0.00           H  
HETATM  169  H99 UNL     1      -7.556   4.573   5.752  1.00  0.00           H  
HETATM  170  HA0 UNL     1      -6.317   3.771   4.734  1.00  0.00           H  
HETATM  171  HA1 UNL     1      -9.346   3.437   4.676  1.00  0.00           H  
HETATM  172  HA2 UNL     1      -8.334   4.365   3.476  1.00  0.00           H  
HETATM  173  HA3 UNL     1      -9.048   2.240   2.588  1.00  0.00           H  
HETATM  174  HA4 UNL     1      -8.358   1.357   3.973  1.00  0.00           H  
HETATM  175  HA5 UNL     1      -7.103   2.412   1.505  1.00  0.00           H  
HETATM  176  HA6 UNL     1      -6.434   1.169   2.599  1.00  0.00           H  
HETATM  177  HA7 UNL     1      -6.195   2.886   2.933  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4   76   77
CONECT    4    5   78   79
CONECT    5    6   80   81
CONECT    6    7   82   83
CONECT    7    8   84   85
CONECT    8    9   86   87
CONECT    9   10   88   89
CONECT   10   11   90   91
CONECT   11   12   92   93
CONECT   12   13   94   95
CONECT   13   14   96   97
CONECT   14   15   15   98
CONECT   15   16   99
CONECT   16   17   18  100
CONECT   17  101
CONECT   18   19   43  102
CONECT   19   20  103  104
CONECT   20   21
CONECT   21   22   41  105
CONECT   22   23
CONECT   23   24   26  106
CONECT   24   25  107  108
CONECT   25  109
CONECT   26   27   39  110
CONECT   27   28
CONECT   28   29   37  111
CONECT   29   30
CONECT   30   31   33  112
CONECT   31   32  113  114
CONECT   32  115
CONECT   33   34   35  116
CONECT   34  117
CONECT   35   36   37  118
CONECT   36  119
CONECT   37   38  120
CONECT   38  121
CONECT   39   40   41  122
CONECT   40  123
CONECT   41   42  124
CONECT   42  125
CONECT   43   44  126
CONECT   44   45   45   46
CONECT   46   47  127  128
CONECT   47   48  129  130
CONECT   48   49  131  132
CONECT   49   50  133  134
CONECT   50   51  135  136
CONECT   51   52  137  138
CONECT   52   53  139  140
CONECT   53   54  141  142
CONECT   54   55  143  144
CONECT   55   56  145  146
CONECT   56   57  147  148
CONECT   57   58  149  150
CONECT   58   59  151  152
CONECT   59   60  153  154
CONECT   60   61  155  156
CONECT   61   62  157  158
CONECT   62   63  159  160
CONECT   63   64  161  162
CONECT   64   65  163  164
CONECT   65   66  165  166
CONECT   66   67  167  168
CONECT   67   68  169  170
CONECT   68   69  171  172
CONECT   69   70  173  174
CONECT   70  175  176  177
END
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SMILES for HMDB0004839 (Galabiosylceramide (d18:1/26:0))

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC
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INCHI for HMDB0004839 (Galabiosylceramide (d18:1/26:0))

InChI=1S/C56H107NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h37,39,44-47,49-56,58-60,62-66H,3-36,38,40-43H2,1-2H3,(H,57,61)/b39-37-/t44?,45?,46-,47-,49+,50+,51-,52-,53-,54+,55-,56-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-O-(4-O-alpha-D-Galactopyranosyl-beta-D-galactopyranosyl)-ceramideHMDB
1-O-(4-O-alpha-delta-Galactopyranosyl-beta-delta-galactopyranosyl)-ceramideHMDB
DigalactosylceramideHMDB
Gal-alpha1->4gal-beta1->1'cerHMDB
N-[(4Z)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanimidateHMDB
Chemical FormulaC56H107NO13
Average Molecular Weight1002.4477
Monoisotopic Molecular Weight1001.774242515
IUPAC NameN-[(4Z)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
Traditional NameN-[(4Z)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(O)\C=C/CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C56H107NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h37,39,44-47,49-56,58-60,62-66H,3-36,38,40-43H2,1-2H3,(H,57,61)/b39-37-/t44?,45?,46-,47-,49+,50+,51-,52-,53-,54+,55-,56-/m1/s1
InChI KeyIQRQEGPSHLXODZ-DFZKWIJMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassGlycosphingolipids
Direct ParentGlycosyl-N-acylsphingosines
Alternative Parents
Substituents
  • Glycosyl-n-acylsphingosine
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty amide
  • N-acyl-amine
  • Oxane
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0Not Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0017 g/LALOGPS
logP7.74ALOGPS
logP11.77ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area227.86 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity276.61 m³·mol⁻¹ChemAxon
Polarizability123.84 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+312.28530932474
DeepCCS[M-H]-310.73930932474
DeepCCS[M-2H]-345.53630932474
DeepCCS[M+Na]+319.33430932474
AllCCS[M+H]+320.632859911
AllCCS[M+H-H2O]+320.732859911
AllCCS[M+NH4]+320.532859911
AllCCS[M+Na]+320.532859911
AllCCS[M-H]-315.232859911
AllCCS[M+Na-2H]-319.032859911
AllCCS[M+HCOO]-323.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galabiosylceramide (d18:1/26:0) 10V, Negative-QTOFsplash10-0udi-9100000020-2ef6e60bc64a588f6b5f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galabiosylceramide (d18:1/26:0) 20V, Negative-QTOFsplash10-0udi-9300001033-83cd62213ccb1a3914342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galabiosylceramide (d18:1/26:0) 40V, Negative-QTOFsplash10-054w-6940225010-a7203cc01bae54d41b9b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galabiosylceramide (d18:1/26:0) 10V, Positive-QTOFsplash10-0w31-9600004044-f0ec59708d3dfc1c8ec82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galabiosylceramide (d18:1/26:0) 20V, Positive-QTOFsplash10-0irr-4900003040-53a13092a0dc865937352021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galabiosylceramide (d18:1/26:0) 40V, Positive-QTOFsplash10-001m-9620002000-01395d2836307c6c34152021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
  • Lysosome
  • Golgi apparatus
Biospecimen LocationsNot Available
Tissue Locations
  • Brain
  • Heart
  • Kidney
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 IDFDB023440
KNApSAcK IDNot Available
Chemspider ID16744856
KEGG Compound IDC06126
BioCyc IDNot Available
BiGG ID2267787
Wikipedia LinkNot Available
METLIN ID7098
PubChem Compound20057280
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. Falk P, Hoskins LC, Larson G: Enhancing effects of bile salts on the degradation of glycosphingolipids by glycosidases from bacteria of the human fecal flora. Biochim Biophys Acta. 1991 Jul 9;1084(2):139-48. [PubMed:1854798 ]
  3. Ghislain J, Lingwood CA, Fish EN: Evidence for glycosphingolipid modification of the type 1 IFN receptor. J Immunol. 1994 Oct 15;153(8):3655-63. [PubMed:7930586 ]
  4. Burger KN, van der Bijl P, van Meer G: Topology of sphingolipid galactosyltransferases in ER and Golgi: transbilayer movement of monohexosyl sphingolipids is required for higher glycosphingolipid biosynthesis. J Cell Biol. 1996 Apr;133(1):15-28. [PubMed:8601603 ]
  5. van der Bijl P, Lopes-Cardozo M, van Meer G: Sorting of newly synthesized galactosphingolipids to the two surface domains of epithelial cells. J Cell Biol. 1996 Mar;132(5):813-21. [PubMed:8603914 ]
  6. Lanne B, Jondal M, Karlsson KA: Gal alpha 4Gal-binding antibodies: specificity and use for the mapping of glycolipids of Burkitt lymphoma and other human tumors. Glycobiology. 1996 Jun;6(4):423-31. [PubMed:8842706 ]
  7. 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 ]

Only showing the first 10 proteins. There are 61 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. Galactosylceramide sulfotransferase
General function:
Involved in galactosylceramide sulfotransferase activity
Specific function:
Catalyzes the sulfation of membrane glycolipids. Seems to prefer beta-glycosides at the non-reducing termini of sugar chains attached to a lipid moiety. Catalyzes the synthesis of galactosylceramide sulfate (sulfatide), a major lipid component of the myelin sheath and of monogalactosylalkylacylglycerol sulfate (seminolipid), present in spermatocytes (By similarity). Also acts on lactosylceramide, galactosyl 1-alkyl-2-sn-glycerol and galactosyl diacylglycerol (in vitro).
Gene Name:
GAL3ST1
Uniprot ID:
Q99999
Molecular weight:
48763.63
Enzyme Details
3. 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
4. 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
5. Alpha-galactosidase A
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
GLA
Uniprot ID:
P06280
Molecular weight:
Not Available
Enzyme Details
6. 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
7. 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
8. 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
9. 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
10. 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

Only showing the first 10 proteins. There are 61 proteins in total.

Show all enzymes and transporters