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Showing metabocard for Trihexosylceramide(d18:1/22:0) (HMDB0004882)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (64) Show 64 proteinsXML
enzymes (64) Show 64 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-07-07 20:53:56 UTC
HMDB IDHMDB0004882
Secondary Accession Numbers
  • HMDB04882
Metabolite Identification
Common NameTrihexosylceramide(d18:1/22:0)
DescriptionTrihexosylceramide (D18:1/22:0) is a glycosphingolipid which contains a trisaccharide (galactose-galactose-glucose) moiety bound in glycosidic linkage to the hydroxyl group of ceramide as the polar head group. It accumulates in tissue due to a defect in ceramide trihexosidase and is the cause of angiokeratoma corporis diffusum (Fabry disease). Although normal human colonic epithelial cells lack the glycosphingolipid globotriaosylceramide (Gb(3)), this molecule is highly expressed in metastatic colon cancer (PubMed ID 16365318 ). Moreover, trihexosylceramide (D18:1/22:0) is found to be associated with hypobetalipoproteinemia, which is an inborn error of metabolism.
Structure
Data?1582752322
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004882 (Trihexosylceramide(d18:1/22:0))


  Mrv0541 02231220042D          

 77 79  0  0  0  0            999 V2000
    9.9000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
Download

3D MOL for HMDB0004882 (Trihexosylceramide(d18:1/22:0))

HMDB0004882
     RDKit          3D
Trihexosylceramide (d18:1/22:0)
186188  0  0  0  0  0  0  0  0999 V2000
   -3.2877    4.8263    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    6.2234    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    6.2250   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    5.3927    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    5.4009   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    4.8487   -2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    4.7953   -3.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    6.1426   -3.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    6.3654   -5.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    5.7822   -5.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    6.0071   -4.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    5.2306   -2.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170    3.7903   -3.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    2.9319   -4.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    2.3474   -4.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057    1.4573   -5.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    1.5310   -6.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -0.0033   -5.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -0.3068   -5.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -0.1568   -3.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -0.4823   -3.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    0.5845   -3.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.7373   -2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    1.0973   -2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    1.2882   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -0.3674   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8355   -0.6633    6.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.0863    7.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -2.2151    8.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    0.3450    7.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.6193    8.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    1.6275    7.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    1.5152    7.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    1.9475    6.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    2.9454    5.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.2330    3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -1.8501    2.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -1.2634    1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.3253    2.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -1.7321   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6401    0.4488   -3.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -1.3727   -3.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515   -0.7891   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0787   -2.7309   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260   -3.7493    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -4.8381    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -4.3542    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -5.5414    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -5.0757    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -6.2657    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -5.9072    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1696   -2.1531   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8859   -1.1121   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0004882 (Trihexosylceramide(d18:1/22:0))


  Mrv0541 02231220042D          

 77 79  0  0  0  0            999 V2000
    9.9000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0004882

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)49(67)54(44(38-61)74-56)77-58-53(71)50(68)55(45(39-62)75-58)76-57-51(69)48(66)47(65)43(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)/b35-33+

> <INCHI_KEY>
IPRFVQMZNCETMH-LAPDZXRHSA-N

> <FORMULA>
C58H109NO18

> <MOLECULAR_WEIGHT>
1108.482

> <EXACT_MASS>
1107.764465689

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
133.07064870689965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
8.220260196666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210380380602713

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.763938370753882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
307.01

> <JCHEM_REFRACTIVITY>
290.62160000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004882 (Trihexosylceramide(d18:1/22:0))

HMDB0004882
     RDKit          3D
Trihexosylceramide (d18:1/22:0)
186188  0  0  0  0  0  0  0  0999 V2000
   -3.2877    4.8263    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288    6.2234    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    6.2250   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    5.3927    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    5.4009   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    4.8487   -2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    4.7953   -3.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    6.1426   -3.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    6.3654   -5.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    5.7822   -5.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    6.0071   -4.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    5.2306   -2.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170    3.7903   -3.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    2.9319   -4.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    2.3474   -4.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057    1.4573   -5.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    1.5310   -6.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -0.0033   -5.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -0.3068   -5.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -0.1568   -3.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -0.4823   -3.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    0.5845   -3.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.7373   -2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    1.0973   -2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    1.2882   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -0.3674   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -0.2050   -0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -0.0887    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    1.1372    1.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    1.0287    3.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    2.4134    3.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    2.3120    4.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    0.2167    3.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    0.4372    4.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    0.7969    5.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -0.4167    5.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -0.6633    6.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.0863    7.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -2.2151    8.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    0.3450    7.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.6193    8.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    1.6275    7.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    1.5152    7.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    1.9475    6.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    2.9454    5.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.2330    3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -1.8501    2.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236   -1.2634    1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.3253    2.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -1.7321   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -2.0995   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -1.7521   -2.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -2.2175   -2.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -0.7340   -5.1511 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -0.4943   -3.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401    0.4488   -3.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -1.3727   -3.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8515   -0.7891   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   -0.5771   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -1.6989   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   -2.7309   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260   -3.7493    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -4.8381    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -4.3542    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -5.5414    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -5.0757    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -6.2657    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -5.9072    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -4.8636    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457   -4.6545    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -3.6022   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0627   -3.3984    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367   -2.3469   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1696   -2.1531   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8859   -1.1121   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2868    0.2624   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545    0.8127    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539    4.7504    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    4.4530    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    4.1559    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    6.6864    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7225    6.8052    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    5.8153   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    7.2661   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    5.7867    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    4.3570    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    6.4442   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    4.7423   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    5.4909   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    3.8282   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    4.0823   -3.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    4.4174   -4.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    6.7395   -4.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    6.7369   -3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    7.5065   -5.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    6.1642   -6.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    4.7113   -5.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0004882 (Trihexosylceramide(d18:1/22:0))

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      18.480  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.710  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.400  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.860  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.550   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.780   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.240   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.620   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.930  -1.334   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -4.620  -2.667   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000   5.335   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.470   4.001   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.240   2.667   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.470   1.334   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.930  -1.334   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.780   0.000   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.550  -1.334   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.550   1.334   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.090   1.334   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.780   2.667   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.550   4.001   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.930   6.668   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.850   6.668   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -3.080  -5.335   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.160  -8.002   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.930  -9.336   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.470  -9.336   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.240 -10.669   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.780 -10.669   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      11.550 -12.003   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      13.090 -12.003   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      13.860 -13.337   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      15.400 -13.337   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    4    2                                                       
CONECT    4    5    3                                                       
CONECT    5    6    4                                                       
CONECT    6    7    5                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9   10    8                                                       
CONECT   10   11    9                                                       
CONECT   11   10   12                                                       
CONECT   12   13   11                                                       
CONECT   13   12   14                                                       
CONECT   14   15   13                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   19   17                                                       
CONECT   19   18   20                                                       
CONECT   20   21   19                                                       
CONECT   21   20   22                                                       
CONECT   22   23   24   21                                                  
CONECT   23   22                                                            
CONECT   24   25   22                                                       
CONECT   25   24   26   61                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   59   29   27                                                  
CONECT   29   30   28                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   34   30   57                                                  
CONECT   34   33   35                                                       
CONECT   35   36   34   55                                                  
CONECT   36   35   37                                                       
CONECT   37   40   38   36                                                  
CONECT   38   39   37                                                       
CONECT   39   38                                                            
CONECT   40   41   37   53                                                  
CONECT   41   40   42                                                       
CONECT   42   43   41   51                                                  
CONECT   43   42   44                                                       
CONECT   44   45   43   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   49   44   48                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   42   52   49                                                  
CONECT   52   51                                                            
CONECT   53   40   54   55                                                  
CONECT   54   53                                                            
CONECT   55   35   56   53                                                  
CONECT   56   55                                                            
CONECT   57   59   58   33                                                  
CONECT   58   57                                                            
CONECT   59   57   28   60                                                  
CONECT   60   59                                                            
CONECT   61   63   25   62                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   65   63                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   68   66                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   71   69                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   76   74                                                       
CONECT   76   75   77                                                       
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END
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3D PDB for HMDB0004882 (Trihexosylceramide(d18:1/22:0))

COMPND    HMDB0004882
HETATM    1  C1  UNL     1      -3.288   4.826   1.261  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.829   6.223   0.935  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.879   6.225  -0.250  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.655   5.393   0.030  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.295   5.401  -1.140  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.382   4.849  -2.337  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.529   4.795  -3.565  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.000   6.143  -3.933  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.865   6.365  -5.074  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.205   5.782  -5.255  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.202   6.007  -4.180  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.053   5.231  -2.923  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.417   3.790  -3.041  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.833   2.932  -4.030  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.668   2.347  -4.926  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.306   1.457  -5.997  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.356   1.531  -6.971  1.00  0.00           O  
HETATM   18  C17 UNL     1       4.067  -0.003  -5.700  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.682  -0.307  -5.251  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.390  -0.157  -3.927  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.016  -0.482  -3.725  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.278   0.585  -3.367  1.00  0.00           O  
HETATM   23  C20 UNL     1      -0.243   0.737  -2.145  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.730   1.097  -2.338  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.375   1.288  -1.143  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.118  -0.367  -1.161  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.926  -0.205  -0.246  1.00  0.00           O  
HETATM   28  C23 UNL     1       0.490  -0.089   1.066  1.00  0.00           C  
HETATM   29  O6  UNL     1       0.828   1.137   1.637  1.00  0.00           O  
HETATM   30  C24 UNL     1       0.898   1.029   3.038  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.862   2.413   3.598  1.00  0.00           C  
HETATM   32  O7  UNL     1       1.027   2.312   4.973  1.00  0.00           O  
HETATM   33  C26 UNL     1      -0.244   0.217   3.548  1.00  0.00           C  
HETATM   34  O8  UNL     1      -0.522   0.437   4.828  1.00  0.00           O  
HETATM   35  C27 UNL     1      -1.809   0.797   5.161  1.00  0.00           C  
HETATM   36  O9  UNL     1      -2.317  -0.417   5.696  1.00  0.00           O  
HETATM   37  C28 UNL     1      -1.835  -0.663   6.960  1.00  0.00           C  
HETATM   38  C29 UNL     1      -2.033  -2.086   7.409  1.00  0.00           C  
HETATM   39  O10 UNL     1      -1.503  -2.215   8.697  1.00  0.00           O  
HETATM   40  C30 UNL     1      -2.362   0.345   7.913  1.00  0.00           C  
HETATM   41  O11 UNL     1      -1.341   0.619   8.855  1.00  0.00           O  
HETATM   42  C31 UNL     1      -2.827   1.628   7.291  1.00  0.00           C  
HETATM   43  O12 UNL     1      -4.195   1.515   7.051  1.00  0.00           O  
HETATM   44  C32 UNL     1      -2.079   1.948   6.006  1.00  0.00           C  
HETATM   45  O13 UNL     1      -2.866   2.945   5.372  1.00  0.00           O  
HETATM   46  C33 UNL     1       0.086  -1.233   3.174  1.00  0.00           C  
HETATM   47  O14 UNL     1      -1.119  -1.850   2.841  1.00  0.00           O  
HETATM   48  C34 UNL     1       0.924  -1.263   1.913  1.00  0.00           C  
HETATM   49  O15 UNL     1       2.280  -1.325   2.136  1.00  0.00           O  
HETATM   50  C35 UNL     1      -0.068  -1.732  -1.810  1.00  0.00           C  
HETATM   51  O16 UNL     1      -1.365  -2.100  -2.145  1.00  0.00           O  
HETATM   52  C36 UNL     1       0.872  -1.752  -2.965  1.00  0.00           C  
HETATM   53  O17 UNL     1       2.109  -2.218  -2.472  1.00  0.00           O  
HETATM   54  N1  UNL     1       5.138  -0.734  -5.151  1.00  0.00           N  
HETATM   55  C37 UNL     1       5.884  -0.494  -3.976  1.00  0.00           C  
HETATM   56  O18 UNL     1       5.640   0.449  -3.214  1.00  0.00           O  
HETATM   57  C38 UNL     1       7.050  -1.373  -3.573  1.00  0.00           C  
HETATM   58  C39 UNL     1       7.851  -0.789  -2.500  1.00  0.00           C  
HETATM   59  C40 UNL     1       7.376  -0.577  -1.135  1.00  0.00           C  
HETATM   60  C41 UNL     1       7.111  -1.699  -0.245  1.00  0.00           C  
HETATM   61  C42 UNL     1       6.079  -2.731  -0.498  1.00  0.00           C  
HETATM   62  C43 UNL     1       6.226  -3.749   0.645  1.00  0.00           C  
HETATM   63  C44 UNL     1       5.248  -4.838   0.530  1.00  0.00           C  
HETATM   64  C45 UNL     1       3.824  -4.354   0.704  1.00  0.00           C  
HETATM   65  C46 UNL     1       2.876  -5.541   0.614  1.00  0.00           C  
HETATM   66  C47 UNL     1       1.469  -5.076   0.878  1.00  0.00           C  
HETATM   67  C48 UNL     1       0.505  -6.266   0.797  1.00  0.00           C  
HETATM   68  C49 UNL     1      -0.909  -5.907   1.104  1.00  0.00           C  
HETATM   69  C50 UNL     1      -1.508  -4.864   0.216  1.00  0.00           C  
HETATM   70  C51 UNL     1      -2.946  -4.654   0.677  1.00  0.00           C  
HETATM   71  C52 UNL     1      -3.635  -3.602  -0.164  1.00  0.00           C  
HETATM   72  C53 UNL     1      -5.063  -3.398   0.279  1.00  0.00           C  
HETATM   73  C54 UNL     1      -5.737  -2.347  -0.559  1.00  0.00           C  
HETATM   74  C55 UNL     1      -7.170  -2.153  -0.118  1.00  0.00           C  
HETATM   75  C56 UNL     1      -7.886  -1.112  -0.910  1.00  0.00           C  
HETATM   76  C57 UNL     1      -7.287   0.262  -0.837  1.00  0.00           C  
HETATM   77  C58 UNL     1      -7.255   0.813   0.558  1.00  0.00           C  
HETATM   78  H1  UNL     1      -4.354   4.750   1.526  1.00  0.00           H  
HETATM   79  H2  UNL     1      -2.657   4.453   2.099  1.00  0.00           H  
HETATM   80  H3  UNL     1      -3.067   4.156   0.387  1.00  0.00           H  
HETATM   81  H4  UNL     1      -2.352   6.686   1.826  1.00  0.00           H  
HETATM   82  H5  UNL     1      -3.722   6.805   0.633  1.00  0.00           H  
HETATM   83  H6  UNL     1      -2.487   5.815  -1.099  1.00  0.00           H  
HETATM   84  H7  UNL     1      -1.630   7.266  -0.516  1.00  0.00           H  
HETATM   85  H8  UNL     1      -0.185   5.787   0.956  1.00  0.00           H  
HETATM   86  H9  UNL     1      -1.021   4.357   0.246  1.00  0.00           H  
HETATM   87  H10 UNL     1       0.656   6.444  -1.228  1.00  0.00           H  
HETATM   88  H11 UNL     1       1.174   4.742  -0.876  1.00  0.00           H  
HETATM   89  H12 UNL     1      -1.225   5.491  -2.625  1.00  0.00           H  
HETATM   90  H13 UNL     1      -0.733   3.828  -2.100  1.00  0.00           H  
HETATM   91  H14 UNL     1       1.309   4.082  -3.288  1.00  0.00           H  
HETATM   92  H15 UNL     1      -0.124   4.417  -4.390  1.00  0.00           H  
HETATM   93  H16 UNL     1       0.017   6.739  -4.124  1.00  0.00           H  
HETATM   94  H17 UNL     1       1.406   6.737  -3.065  1.00  0.00           H  
HETATM   95  H18 UNL     1       2.019   7.506  -5.216  1.00  0.00           H  
HETATM   96  H19 UNL     1       1.239   6.164  -6.030  1.00  0.00           H  
HETATM   97  H20 UNL     1       3.140   4.711  -5.557  1.00  0.00           H  
HETATM   98  H21 UNL     1       3.639   6.273  -6.184  1.00  0.00           H  
HETATM   99  H22 UNL     1       4.155   7.110  -3.931  1.00  0.00           H  
HETATM  100  H23 UNL     1       5.237   5.871  -4.562  1.00  0.00           H  
HETATM  101  H24 UNL     1       3.112   5.345  -2.376  1.00  0.00           H  
HETATM  102  H25 UNL     1       4.826   5.669  -2.207  1.00  0.00           H  
HETATM  103  H26 UNL     1       4.145   3.337  -2.018  1.00  0.00           H  
HETATM  104  H27 UNL     1       5.559   3.700  -2.988  1.00  0.00           H  
HETATM  105  H28 UNL     1       2.810   2.701  -4.123  1.00  0.00           H  
HETATM  106  H29 UNL     1       5.724   2.624  -4.790  1.00  0.00           H  
HETATM  107  H30 UNL     1       3.434   1.889  -6.540  1.00  0.00           H  
HETATM  108  H31 UNL     1       6.211   1.282  -6.572  1.00  0.00           H  
HETATM  109  H32 UNL     1       4.040  -0.423  -6.822  1.00  0.00           H  
HETATM  110  H33 UNL     1       2.456  -1.398  -5.496  1.00  0.00           H  
HETATM  111  H34 UNL     1       2.000   0.343  -5.872  1.00  0.00           H  
HETATM  112  H35 UNL     1       0.661  -0.741  -4.783  1.00  0.00           H  
HETATM  113  H36 UNL     1       0.190   1.664  -1.663  1.00  0.00           H  
HETATM  114  H37 UNL     1      -2.254   0.229  -2.840  1.00  0.00           H  
HETATM  115  H38 UNL     1      -1.881   1.948  -2.992  1.00  0.00           H  
HETATM  116  H39 UNL     1      -3.178   0.726  -1.007  1.00  0.00           H  
HETATM  117  H40 UNL     1      -1.053  -0.363  -0.539  1.00  0.00           H  
HETATM  118  H41 UNL     1      -0.618  -0.135   1.058  1.00  0.00           H  
HETATM  119  H42 UNL     1       1.894   0.607   3.344  1.00  0.00           H  
HETATM  120  H43 UNL     1       1.629   3.084   3.147  1.00  0.00           H  
HETATM  121  H44 UNL     1      -0.168   2.827   3.433  1.00  0.00           H  
HETATM  122  H45 UNL     1       1.765   1.718   5.211  1.00  0.00           H  
HETATM  123  H46 UNL     1      -1.151   0.494   2.918  1.00  0.00           H  
HETATM  124  H47 UNL     1      -2.384   0.876   4.203  1.00  0.00           H  
HETATM  125  H48 UNL     1      -0.719  -0.512   6.894  1.00  0.00           H  
HETATM  126  H49 UNL     1      -3.103  -2.367   7.349  1.00  0.00           H  
HETATM  127  H50 UNL     1      -1.482  -2.806   6.771  1.00  0.00           H  
HETATM  128  H51 UNL     1      -2.119  -2.778   9.220  1.00  0.00           H  
HETATM  129  H52 UNL     1      -3.180  -0.130   8.534  1.00  0.00           H  
HETATM  130  H53 UNL     1      -1.712   1.235   9.550  1.00  0.00           H  
HETATM  131  H54 UNL     1      -2.701   2.441   8.036  1.00  0.00           H  
HETATM  132  H55 UNL     1      -4.436   0.712   6.538  1.00  0.00           H  
HETATM  133  H56 UNL     1      -1.173   2.463   6.344  1.00  0.00           H  
HETATM  134  H57 UNL     1      -3.319   2.575   4.575  1.00  0.00           H  
HETATM  135  H58 UNL     1       0.613  -1.779   3.947  1.00  0.00           H  
HETATM  136  H59 UNL     1      -1.760  -1.219   2.428  1.00  0.00           H  
HETATM  137  H60 UNL     1       0.627  -2.186   1.342  1.00  0.00           H  
HETATM  138  H61 UNL     1       2.438  -1.902   2.920  1.00  0.00           H  
HETATM  139  H62 UNL     1       0.277  -2.436  -1.015  1.00  0.00           H  
HETATM  140  H63 UNL     1      -1.481  -2.114  -3.141  1.00  0.00           H  
HETATM  141  H64 UNL     1       0.524  -2.607  -3.624  1.00  0.00           H  
HETATM  142  H65 UNL     1       2.522  -2.884  -3.062  1.00  0.00           H  
HETATM  143  H66 UNL     1       5.461  -1.619  -5.676  1.00  0.00           H  
HETATM  144  H67 UNL     1       7.742  -1.455  -4.479  1.00  0.00           H  
HETATM  145  H68 UNL     1       6.639  -2.368  -3.469  1.00  0.00           H  
HETATM  146  H69 UNL     1       8.799  -1.412  -2.427  1.00  0.00           H  
HETATM  147  H70 UNL     1       8.225   0.226  -2.906  1.00  0.00           H  
HETATM  148  H71 UNL     1       8.182   0.057  -0.616  1.00  0.00           H  
HETATM  149  H72 UNL     1       6.493   0.133  -1.074  1.00  0.00           H  
HETATM  150  H73 UNL     1       6.815  -1.233   0.770  1.00  0.00           H  
HETATM  151  H74 UNL     1       8.077  -2.229   0.038  1.00  0.00           H  
HETATM  152  H75 UNL     1       6.278  -3.303  -1.400  1.00  0.00           H  
HETATM  153  H76 UNL     1       5.079  -2.301  -0.403  1.00  0.00           H  
HETATM  154  H77 UNL     1       6.190  -3.211   1.619  1.00  0.00           H  
HETATM  155  H78 UNL     1       7.252  -4.182   0.483  1.00  0.00           H  
HETATM  156  H79 UNL     1       5.256  -5.336  -0.482  1.00  0.00           H  
HETATM  157  H80 UNL     1       5.429  -5.688   1.235  1.00  0.00           H  
HETATM  158  H81 UNL     1       3.754  -3.856   1.681  1.00  0.00           H  
HETATM  159  H82 UNL     1       3.588  -3.631  -0.101  1.00  0.00           H  
HETATM  160  H83 UNL     1       2.985  -6.046  -0.359  1.00  0.00           H  
HETATM  161  H84 UNL     1       3.141  -6.246   1.431  1.00  0.00           H  
HETATM  162  H85 UNL     1       1.409  -4.715   1.927  1.00  0.00           H  
HETATM  163  H86 UNL     1       1.192  -4.341   0.121  1.00  0.00           H  
HETATM  164  H87 UNL     1       0.534  -6.617  -0.276  1.00  0.00           H  
HETATM  165  H88 UNL     1       0.895  -7.102   1.385  1.00  0.00           H  
HETATM  166  H89 UNL     1      -1.511  -6.849   0.940  1.00  0.00           H  
HETATM  167  H90 UNL     1      -1.013  -5.627   2.183  1.00  0.00           H  
HETATM  168  H91 UNL     1      -0.992  -3.882   0.321  1.00  0.00           H  
HETATM  169  H92 UNL     1      -1.516  -5.208  -0.815  1.00  0.00           H  
HETATM  170  H93 UNL     1      -2.976  -4.394   1.760  1.00  0.00           H  
HETATM  171  H94 UNL     1      -3.486  -5.617   0.569  1.00  0.00           H  
HETATM  172  H95 UNL     1      -3.086  -2.640  -0.014  1.00  0.00           H  
HETATM  173  H96 UNL     1      -3.584  -3.884  -1.214  1.00  0.00           H  
HETATM  174  H97 UNL     1      -5.070  -3.073   1.345  1.00  0.00           H  
HETATM  175  H98 UNL     1      -5.591  -4.365   0.239  1.00  0.00           H  
HETATM  176  H99 UNL     1      -5.172  -1.403  -0.521  1.00  0.00           H  
HETATM  177  HA0 UNL     1      -5.775  -2.748  -1.608  1.00  0.00           H  
HETATM  178  HA1 UNL     1      -7.216  -1.933   0.950  1.00  0.00           H  
HETATM  179  HA2 UNL     1      -7.685  -3.131  -0.354  1.00  0.00           H  
HETATM  180  HA3 UNL     1      -8.929  -1.057  -0.514  1.00  0.00           H  
HETATM  181  HA4 UNL     1      -7.983  -1.418  -1.971  1.00  0.00           H  
HETATM  182  HA5 UNL     1      -7.890   0.917  -1.499  1.00  0.00           H  
HETATM  183  HA6 UNL     1      -6.258   0.227  -1.259  1.00  0.00           H  
HETATM  184  HA7 UNL     1      -7.371   0.045   1.349  1.00  0.00           H  
HETATM  185  HA8 UNL     1      -6.340   1.410   0.744  1.00  0.00           H  
HETATM  186  HA9 UNL     1      -8.122   1.523   0.686  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3   81   82
CONECT    3    4   83   84
CONECT    4    5   85   86
CONECT    5    6   87   88
CONECT    6    7   89   90
CONECT    7    8   91   92
CONECT    8    9   93   94
CONECT    9   10   95   96
CONECT   10   11   97   98
CONECT   11   12   99  100
CONECT   12   13  101  102
CONECT   13   14  103  104
CONECT   14   15   15  105
CONECT   15   16  106
CONECT   16   17   18  107
CONECT   17  108
CONECT   18   19   54  109
CONECT   19   20  110  111
CONECT   20   21
CONECT   21   22   52  112
CONECT   22   23
CONECT   23   24   26  113
CONECT   24   25  114  115
CONECT   25  116
CONECT   26   27   50  117
CONECT   27   28
CONECT   28   29   48  118
CONECT   29   30
CONECT   30   31   33  119
CONECT   31   32  120  121
CONECT   32  122
CONECT   33   34   46  123
CONECT   34   35
CONECT   35   36   44  124
CONECT   36   37
CONECT   37   38   40  125
CONECT   38   39  126  127
CONECT   39  128
CONECT   40   41   42  129
CONECT   41  130
CONECT   42   43   44  131
CONECT   43  132
CONECT   44   45  133
CONECT   45  134
CONECT   46   47   48  135
CONECT   47  136
CONECT   48   49  137
CONECT   49  138
CONECT   50   51   52  139
CONECT   51  140
CONECT   52   53  141
CONECT   53  142
CONECT   54   55  143
CONECT   55   56   56   57
CONECT   57   58  144  145
CONECT   58   59  146  147
CONECT   59   60  148  149
CONECT   60   61  150  151
CONECT   61   62  152  153
CONECT   62   63  154  155
CONECT   63   64  156  157
CONECT   64   65  158  159
CONECT   65   66  160  161
CONECT   66   67  162  163
CONECT   67   68  164  165
CONECT   68   69  166  167
CONECT   69   70  168  169
CONECT   70   71  170  171
CONECT   71   72  172  173
CONECT   72   73  174  175
CONECT   73   74  176  177
CONECT   74   75  178  179
CONECT   75   76  180  181
CONECT   76   77  182  183
CONECT   77  184  185  186
END
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SMILES for HMDB0004882 (Trihexosylceramide(d18:1/22:0))

CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC
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INCHI for HMDB0004882 (Trihexosylceramide(d18:1/22:0))

InChI=1S/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)49(67)54(44(38-61)74-56)77-58-53(71)50(68)55(45(39-62)75-58)76-57-51(69)48(66)47(65)43(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)/b35-33+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]docosanimidateHMDB
Ceramide trihexosideHMDB
D-Galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramideHMDB
delta-Galactosyl-1,4-delta-galactosyl-1,4-delta-glucosylceramideHMDB
Fabry glycolipidHMDB
Gal-alpha1->4gal-beta1->4GLC-beta1->1'cerHMDB
Gal-alpha1->4laccerHMDB
Ganglioside GL3HMDB
Gb3HMDB
Globo-N-triaosylceramideHMDB
GlobotriaosylceramideHMDB
GlobotriglycosylceramideHMDB
GlobotriosylceramideHMDB
Shiga toxin receptorHMDB
Chemical FormulaC58H109NO18
Average Molecular Weight1108.482
Monoisotopic Molecular Weight1107.764465689
IUPAC NameN-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]docosanamide
Traditional NameN-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]docosanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)49(67)54(44(38-61)74-56)77-58-53(71)50(68)55(45(39-62)75-58)76-57-51(69)48(66)47(65)43(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)/b35-33+
InChI KeyIPRFVQMZNCETMH-LAPDZXRHSA-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
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty amide
  • N-acyl-amine
  • Oxane
  • Fatty acyl
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Primary alcohol
  • Alcohol
  • Organopnictogen compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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 Solubility0.014 g/LALOGPS
logP5.56ALOGPS
logP8.22ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area307.01 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity290.62 m³·mol⁻¹ChemAxon
Polarizability133.07 ųChemAxon
Number of Rings3ChemAxon
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]+331.4430932474
DeepCCS[M-H]-329.61530932474
DeepCCS[M-2H]-363.57930932474
DeepCCS[M+Na]+337.35530932474
AllCCS[M+H]+325.432859911
AllCCS[M+H-H2O]+325.632859911
AllCCS[M+NH4]+325.232859911
AllCCS[M+Na]+325.132859911
AllCCS[M-H]-363.632859911
AllCCS[M+Na-2H]-368.032859911
AllCCS[M+HCOO]-372.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trihexosylceramide(d18:1/22:0) 10V, Negative-QTOFsplash10-0a4i-0900000102-8d5314ad7a3279ed34dc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trihexosylceramide(d18:1/22:0) 20V, Negative-QTOFsplash10-0a4i-6901000201-e9c620a78570f70402cb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trihexosylceramide(d18:1/22:0) 40V, Negative-QTOFsplash10-06uf-6856090602-1e76ac42d699d3b1f6b82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trihexosylceramide(d18:1/22:0) 10V, Positive-QTOFsplash10-0bvm-6902002203-30dfc7a38f53c0b84c092021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trihexosylceramide(d18:1/22:0) 20V, Positive-QTOFsplash10-01u0-1901001101-1b5826868cbfb31bf4d42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Trihexosylceramide(d18:1/22:0) 40V, Positive-QTOFsplash10-029w-5910010000-8ea2faa9cfbf3c4183302021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Brain
  • Epidermis
  • Kidney
  • Liver
  • Neuron
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified2.0 +/- 1.0 uMAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.0001842-0.0003947 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified1.0 (0.6-1.7) uMAdult (>18 years old)BothAbetalipoproteinemia details
BloodDetected and Quantified0.9 (1.0-0.9) uMAdult (>18 years old)BothHypobetalipoproteinemia details
Associated Disorders and Diseases
Disease References
Abetalipoproteinemia
  1. 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 ]
Hypobetalipoproteinemia
  1. 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 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023475
KNApSAcK IDNot Available
Chemspider ID16744895
KEGG Compound IDC04737
BioCyc IDD-GALACTOSYL-14-D-GALACTOSYL-14-D-
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7139
PubChem Compound20057317
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000460
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wenger DA, DeGala G, Williams C, Taylor HA, Stevenson RE, Pruitt JR, Miller J, Garen PD, Balentine JD: Clinical, pathological, and biochemical studies on an infantile case of sulfatide/GM1 activator protein deficiency. Am J Med Genet. 1989 Jun;33(2):255-65. [PubMed:2764035 ]
  2. 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 ]
  3. 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 ]
  4. Hara A, Kitazawa N, Taketomi T: Abnormalities of glycosphingolipids in mucopolysaccharidosis type III B. J Lipid Res. 1984 Feb;25(2):175-84. [PubMed:6423755 ]
  5. Thurberg BL, Randolph Byers H, Granter SR, Phelps RG, Gordon RE, O'Callaghan M: Monitoring the 3-year efficacy of enzyme replacement therapy in fabry disease by repeated skin biopsies. J Invest Dermatol. 2004 Apr;122(4):900-8. [PubMed:15102080 ]
  6. Thurberg BL, Rennke H, Colvin RB, Dikman S, Gordon RE, Collins AB, Desnick RJ, O'Callaghan M: Globotriaosylceramide accumulation in the Fabry kidney is cleared from multiple cell types after enzyme replacement therapy. Kidney Int. 2002 Dec;62(6):1933-46. [PubMed:12427118 ]
  7. Kovbasnjuk O, Mourtazina R, Baibakov B, Wang T, Elowsky C, Choti MA, Kane A, Donowitz M: The glycosphingolipid globotriaosylceramide in the metastatic transformation of colon cancer. Proc Natl Acad Sci U S A. 2005 Dec 27;102(52):19087-92. Epub 2005 Dec 19. [PubMed:16365318 ]
  8. Roder B, Dabrowski J, Dabrowski U, Egge H, Peter-Katalinic J, Schwarzmann G, Sandhoff K: The determination of phytosphingosine-containing globotriaosylceramide from human kidney in the presence of lactosylceramide. Chem Phys Lipids. 1990 Mar;53(1):85-9. [PubMed:2162261 ]
  9. Eng CM, Guffon N, Wilcox WR, Germain DP, Lee P, Waldek S, Caplan L, Linthorst GE, Desnick RJ: Safety and efficacy of recombinant human alpha-galactosidase A replacement therapy in Fabry's disease. N Engl J Med. 2001 Jul 5;345(1):9-16. [PubMed:11439963 ]
  10. Abe A, Wild SR, Lee WL, Shayman JA: Agents for the treatment of glycosphingolipid storage disorders. Curr Drug Metab. 2001 Sep;2(3):331-8. [PubMed:11513334 ]
  11. Mignani R, Cagnoli L: Enzyme replacement therapy in Fabry's disease: recent advances and clinical applications. J Nephrol. 2004 May-Jun;17(3):354-63. [PubMed:15365954 ]
  12. Kanekura T, Fukushige T, Kanda A, Tsuyama S, Murata F, Sakuraba H, Kanzaki T: Immunoelectron-microscopic detection of globotriaosylceramide accumulated in the skin of patients with Fabry disease. Br J Dermatol. 2005 Sep;153(3):544-8. [PubMed:16120140 ]
  13. Li SC, Kundu SK, Degasperi R, Li YT: Accumulation of globotriaosylceramide in a case of leiomyosarcoma. Biochem J. 1986 Dec 15;240(3):925-7. [PubMed:3827883 ]
  14. Wilcox WR, Banikazemi M, Guffon N, Waldek S, Lee P, Linthorst GE, Desnick RJ, Germain DP: Long-term safety and efficacy of enzyme replacement therapy for Fabry disease. Am J Hum Genet. 2004 Jul;75(1):65-74. Epub 2004 May 20. [PubMed:15154115 ]

Only showing the first 10 proteins. There are 64 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. 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
5. 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
6. 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
7. Beta-hexosaminidase subunit beta
General function:
Involved in beta-N-acetylhexosaminidase activity
Specific function:
Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues.
Gene Name:
HEXB
Uniprot ID:
P07686
Molecular weight:
Not Available
Enzyme Details
8. Beta-hexosaminidase subunit alpha
General function:
Involved in beta-N-acetylhexosaminidase activity
Specific function:
Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues. The form B is active against certain oligosaccharides. The form S has no measurable activity.
Gene Name:
HEXA
Uniprot ID:
P06865
Molecular weight:
Not Available
Enzyme Details
9. Lactosylceramide 4-alpha-galactosyltransferase
General function:
Involved in galactosyltransferase activity
Specific function:
Necessary for the biosynthesis of the Pk antigen of blood histogroup P. Catalyzes the transfer of galactose to lactosylceramide and galactosylceramide. Necessary for the synthesis of the receptor for bacterial verotoxins.
Gene Name:
A4GALT
Uniprot ID:
Q9NPC4
Molecular weight:
40498.78
Enzyme Details
10. 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

Only showing the first 10 proteins. There are 64 proteins in total.

Show all enzymes and transporters