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Showing metabocard for Galactocerebrosides (HMDB0252577)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:30:07 UTC
Update Date2022-11-23 22:11:27 UTC
HMDB IDHMDB0252577
Secondary Accession NumbersNone
Metabolite Identification
Common NameGalactocerebrosides
Description2-hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)tetracosanimidic acid belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported. 2-hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)tetracosanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Galactocerebrosides is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Galactocerebrosides is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252577 (Galactocerebrosides)


  Mrv1533004241504122D          

 58 58  0  0  0  0            999 V2000
  -16.4618   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0369   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2935   -2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6120   -3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8685   -2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1871   -3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4436   -2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7622   -3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0187   -2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3373   -3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5938   -3.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9123   -3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1689   -3.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4874   -3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440   -3.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 57 58  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252577 (Galactocerebrosides)

HMDB0252577
     RDKit          3D
galactocerebrosides
151151  0  0  0  0  0  0  0  0999 V2000
   -1.9828   -1.1871    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -0.5093    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    0.9524    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    1.7636   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    1.3551   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    2.3556   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405    2.2809   -2.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    2.2929   -2.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    3.4000   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    3.4187   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    4.3947    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    3.9075    1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    2.7968    2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    1.5732    2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    0.3161    2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -0.7864    1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -1.7009    2.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -1.6215    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070   -2.5964    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -1.9874   -0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452   -1.3561   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294   -2.0167   -2.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785   -1.8966   -2.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8631   -1.5031   -3.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2285   -1.3560   -3.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487   -1.0011   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9227   -0.6991   -1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4273    1.2242   -2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4597   -4.9521    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -4.7131   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -4.0899   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -3.8122   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -2.9118   -2.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -2.7573   -4.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861   -2.2277   -3.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078   -0.8803   -2.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053   -0.3839   -1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842    0.9640   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1383    1.5066   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4880    1.7153   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4108    2.2519    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5730    1.3205    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4887    1.8450    2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9839    3.1423    2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6169    3.0686    3.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4189    2.1071    4.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    2.2159    5.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    1.3066    6.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    1.4797    6.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    2.9186    6.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -0.5095    2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -1.3968    2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -2.1263    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.9895    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -0.6578    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.3523    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    1.0387    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544    2.8234    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    1.8253   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    0.3629   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    1.1819   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357    2.2545   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.3980   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    1.3457   -3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    3.1409   -3.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    1.3433   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    2.4525   -2.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    3.4237   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    4.3769   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    3.8107   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353    2.4145   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    5.3487    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737    4.4809    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    4.8106    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    3.7870    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552    3.2746    3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    2.5101    3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783    1.6507    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527    0.1186    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -0.3385    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -1.7227    3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -1.0726   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349   -3.3775   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -3.1146    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023   -1.4577   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310   -2.9297   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503   -0.5434   -4.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6142   -2.2590   -4.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5454   -0.6954   -4.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077   -1.4682   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0252577 (Galactocerebrosides)


  Mrv1533004241504122D          

 58 58  0  0  0  0            999 V2000
  -16.4618   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6120   -3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1871   -3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1415   -1.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7798   -4.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252577

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-46,48,50-55H,3-33,35,37-39H2,1-2H3,(H,49,56)

> <INCHI_KEY>
ZXWQZGROTQMXME-UHFFFAOYSA-N

> <FORMULA>
C48H93NO9

> <MOLECULAR_WEIGHT>
828.27

> <EXACT_MASS>
827.685033579

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
106.07601342549668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)tetracosanamide

> <ALOGPS_LOGP>
8.52

> <JCHEM_LOGP>
11.780002897333333

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.659627056347084

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.062701234807799

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177627976

> <JCHEM_POLAR_SURFACE_AREA>
168.94

> <JCHEM_REFRACTIVITY>
236.4892

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)tetracosanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252577 (Galactocerebrosides)

HMDB0252577
     RDKit          3D
galactocerebrosides
151151  0  0  0  0  0  0  0  0999 V2000
   -1.9828   -1.1871    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0252577 (Galactocerebrosides)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -30.729  -5.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -29.341  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -28.069  -5.488   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -26.681  -4.820   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.409  -5.688   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -24.021  -5.021   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.749  -5.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.361  -5.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.089  -6.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.702  -5.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.430  -6.289   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.042  -5.622   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.770  -6.489   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.382  -5.822   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.110  -6.690   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.722  -6.022   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.450  -6.890   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.062  -6.222   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.790  -7.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.402  -6.423   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.130  -7.291   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.743  -6.623   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.471  -7.491   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.586  -9.027   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.083  -6.823   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.033  -5.288   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       1.189  -7.691   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.577  -7.024   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.693  -5.488   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.421  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.536  -3.084   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.264  -2.216   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.380  -0.681   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.892   0.187   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.777   1.723   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.767  -0.013   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.883   1.523   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.040  -0.881   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.427  -0.213   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.924  -2.417   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.196  -3.285   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.849  -7.892   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.733  -9.427   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.237  -7.224   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.509  -8.092   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.897  -7.424   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.169  -8.292   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.556  -7.625   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.829  -8.493   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.216  -7.825   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.488  -8.693   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.876  -8.025   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.148  -8.893   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.536  -8.225   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.808  -9.093   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.196  -8.426   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.468  -9.294   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.856  -8.626   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42   28   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   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                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END
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3D PDB for HMDB0252577 (Galactocerebrosides)

COMPND    HMDB0252577
HETATM    1  C1  UNL     1      -1.983  -1.187   2.209  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.678  -0.509   0.864  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.451   0.952   1.081  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.155   1.764  -0.105  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.084   1.355  -0.896  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.205   2.356  -1.978  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.340   2.281  -2.920  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.686   2.293  -2.198  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.748   3.400  -1.203  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.133   3.419  -0.569  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.130   4.395   0.606  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.282   3.907   1.726  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.767   2.797   2.558  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.291   1.573   2.048  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.868   0.316   2.132  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.598  -0.786   1.518  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.115  -1.701   2.487  1.00  0.00           O  
HETATM   18  C17 UNL     1       3.974  -1.621   0.473  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.107  -2.596   0.025  1.00  0.00           C  
HETATM   20  O2  UNL     1       6.176  -1.987  -0.520  1.00  0.00           O  
HETATM   21  C19 UNL     1       6.045  -1.356  -1.730  1.00  0.00           C  
HETATM   22  O3  UNL     1       6.829  -2.017  -2.715  1.00  0.00           O  
HETATM   23  C20 UNL     1       8.179  -1.897  -2.453  1.00  0.00           C  
HETATM   24  C21 UNL     1       8.863  -1.503  -3.756  1.00  0.00           C  
HETATM   25  O4  UNL     1      10.229  -1.356  -3.584  1.00  0.00           O  
HETATM   26  C22 UNL     1       8.549  -1.001  -1.321  1.00  0.00           C  
HETATM   27  O5  UNL     1       9.923  -0.699  -1.395  1.00  0.00           O  
HETATM   28  C23 UNL     1       7.836   0.336  -1.325  1.00  0.00           C  
HETATM   29  O6  UNL     1       8.427   1.224  -2.209  1.00  0.00           O  
HETATM   30  C24 UNL     1       6.402   0.101  -1.708  1.00  0.00           C  
HETATM   31  O7  UNL     1       6.192   0.688  -2.966  1.00  0.00           O  
HETATM   32  N1  UNL     1       2.916  -2.498   1.000  1.00  0.00           N  
HETATM   33  C25 UNL     1       1.693  -2.771   0.358  1.00  0.00           C  
HETATM   34  O8  UNL     1       1.407  -2.253  -0.731  1.00  0.00           O  
HETATM   35  C26 UNL     1       0.767  -3.723   1.052  1.00  0.00           C  
HETATM   36  O9  UNL     1       1.320  -4.072   2.317  1.00  0.00           O  
HETATM   37  C27 UNL     1       0.460  -4.952   0.271  1.00  0.00           C  
HETATM   38  C28 UNL     1      -0.240  -4.713  -1.034  1.00  0.00           C  
HETATM   39  C29 UNL     1      -1.551  -4.090  -0.786  1.00  0.00           C  
HETATM   40  C30 UNL     1      -2.475  -3.812  -1.886  1.00  0.00           C  
HETATM   41  C31 UNL     1      -2.103  -2.912  -2.982  1.00  0.00           C  
HETATM   42  C32 UNL     1      -3.248  -2.757  -4.004  1.00  0.00           C  
HETATM   43  C33 UNL     1      -4.486  -2.228  -3.313  1.00  0.00           C  
HETATM   44  C34 UNL     1      -4.208  -0.880  -2.698  1.00  0.00           C  
HETATM   45  C35 UNL     1      -5.405  -0.384  -1.900  1.00  0.00           C  
HETATM   46  C36 UNL     1      -5.084   0.964  -1.307  1.00  0.00           C  
HETATM   47  C37 UNL     1      -6.138   1.507  -0.405  1.00  0.00           C  
HETATM   48  C38 UNL     1      -7.488   1.715  -0.968  1.00  0.00           C  
HETATM   49  C39 UNL     1      -8.411   2.252   0.102  1.00  0.00           C  
HETATM   50  C40 UNL     1      -8.573   1.320   1.254  1.00  0.00           C  
HETATM   51  C41 UNL     1      -9.489   1.845   2.350  1.00  0.00           C  
HETATM   52  C42 UNL     1      -8.984   3.142   2.922  1.00  0.00           C  
HETATM   53  C43 UNL     1      -7.617   3.069   3.498  1.00  0.00           C  
HETATM   54  C44 UNL     1      -7.419   2.107   4.627  1.00  0.00           C  
HETATM   55  C45 UNL     1      -5.945   2.216   5.032  1.00  0.00           C  
HETATM   56  C46 UNL     1      -5.573   1.307   6.162  1.00  0.00           C  
HETATM   57  C47 UNL     1      -4.077   1.480   6.461  1.00  0.00           C  
HETATM   58  C48 UNL     1      -3.822   2.919   6.850  1.00  0.00           C  
HETATM   59  H1  UNL     1      -2.666  -0.510   2.745  1.00  0.00           H  
HETATM   60  H2  UNL     1      -1.060  -1.397   2.780  1.00  0.00           H  
HETATM   61  H3  UNL     1      -2.537  -2.126   2.016  1.00  0.00           H  
HETATM   62  H4  UNL     1      -0.714  -0.990   0.513  1.00  0.00           H  
HETATM   63  H5  UNL     1      -2.482  -0.658   0.150  1.00  0.00           H  
HETATM   64  H6  UNL     1      -2.405   1.352   1.540  1.00  0.00           H  
HETATM   65  H7  UNL     1      -0.708   1.039   1.903  1.00  0.00           H  
HETATM   66  H8  UNL     1      -0.954   2.823   0.228  1.00  0.00           H  
HETATM   67  H9  UNL     1      -2.002   1.825  -0.786  1.00  0.00           H  
HETATM   68  H10 UNL     1      -0.184   0.363  -1.358  1.00  0.00           H  
HETATM   69  H11 UNL     1       0.962   1.182  -0.277  1.00  0.00           H  
HETATM   70  H12 UNL     1      -0.736   2.254  -2.608  1.00  0.00           H  
HETATM   71  H13 UNL     1       0.077   3.398  -1.545  1.00  0.00           H  
HETATM   72  H14 UNL     1       1.301   1.346  -3.493  1.00  0.00           H  
HETATM   73  H15 UNL     1       1.309   3.141  -3.589  1.00  0.00           H  
HETATM   74  H16 UNL     1       2.878   1.343  -1.707  1.00  0.00           H  
HETATM   75  H17 UNL     1       3.459   2.452  -2.975  1.00  0.00           H  
HETATM   76  H18 UNL     1       1.920   3.424  -0.503  1.00  0.00           H  
HETATM   77  H19 UNL     1       2.683   4.377  -1.772  1.00  0.00           H  
HETATM   78  H20 UNL     1       4.854   3.811  -1.306  1.00  0.00           H  
HETATM   79  H21 UNL     1       4.335   2.414  -0.238  1.00  0.00           H  
HETATM   80  H22 UNL     1       3.749   5.349   0.182  1.00  0.00           H  
HETATM   81  H23 UNL     1       5.174   4.481   0.941  1.00  0.00           H  
HETATM   82  H24 UNL     1       3.174   4.811   2.429  1.00  0.00           H  
HETATM   83  H25 UNL     1       2.238   3.787   1.360  1.00  0.00           H  
HETATM   84  H26 UNL     1       4.455   3.275   3.342  1.00  0.00           H  
HETATM   85  H27 UNL     1       2.882   2.510   3.250  1.00  0.00           H  
HETATM   86  H28 UNL     1       5.278   1.651   1.519  1.00  0.00           H  
HETATM   87  H29 UNL     1       2.953   0.119   2.677  1.00  0.00           H  
HETATM   88  H30 UNL     1       5.578  -0.339   1.115  1.00  0.00           H  
HETATM   89  H31 UNL     1       4.432  -1.723   3.209  1.00  0.00           H  
HETATM   90  H32 UNL     1       3.601  -1.073  -0.368  1.00  0.00           H  
HETATM   91  H33 UNL     1       4.635  -3.377  -0.613  1.00  0.00           H  
HETATM   92  H34 UNL     1       5.435  -3.115   0.964  1.00  0.00           H  
HETATM   93  H35 UNL     1       5.002  -1.458  -2.076  1.00  0.00           H  
HETATM   94  H36 UNL     1       8.531  -2.930  -2.162  1.00  0.00           H  
HETATM   95  H37 UNL     1       8.450  -0.543  -4.125  1.00  0.00           H  
HETATM   96  H38 UNL     1       8.614  -2.259  -4.527  1.00  0.00           H  
HETATM   97  H39 UNL     1      10.545  -0.695  -4.275  1.00  0.00           H  
HETATM   98  H40 UNL     1       8.408  -1.468  -0.340  1.00  0.00           H  
HETATM   99  H41 UNL     1      10.432  -1.307  -0.841  1.00  0.00           H  
HETATM  100  H42 UNL     1       7.940   0.759  -0.297  1.00  0.00           H  
HETATM  101  H43 UNL     1       8.409   2.114  -1.824  1.00  0.00           H  
HETATM  102  H44 UNL     1       5.750   0.623  -0.999  1.00  0.00           H  
HETATM  103  H45 UNL     1       6.626   1.588  -3.012  1.00  0.00           H  
HETATM  104  H46 UNL     1       3.094  -2.962   1.944  1.00  0.00           H  
HETATM  105  H47 UNL     1      -0.147  -3.165   1.292  1.00  0.00           H  
HETATM  106  H48 UNL     1       1.189  -3.265   2.884  1.00  0.00           H  
HETATM  107  H49 UNL     1      -0.047  -5.732   0.887  1.00  0.00           H  
HETATM  108  H50 UNL     1       1.460  -5.407  -0.008  1.00  0.00           H  
HETATM  109  H51 UNL     1       0.449  -4.109  -1.667  1.00  0.00           H  
HETATM  110  H52 UNL     1      -0.414  -5.727  -1.496  1.00  0.00           H  
HETATM  111  H53 UNL     1      -1.362  -3.123  -0.229  1.00  0.00           H  
HETATM  112  H54 UNL     1      -2.064  -4.715   0.009  1.00  0.00           H  
HETATM  113  H55 UNL     1      -3.452  -3.427  -1.444  1.00  0.00           H  
HETATM  114  H56 UNL     1      -2.810  -4.802  -2.325  1.00  0.00           H  
HETATM  115  H57 UNL     1      -1.287  -3.417  -3.588  1.00  0.00           H  
HETATM  116  H58 UNL     1      -1.731  -1.927  -2.764  1.00  0.00           H  
HETATM  117  H59 UNL     1      -3.415  -3.706  -4.532  1.00  0.00           H  
HETATM  118  H60 UNL     1      -2.913  -2.001  -4.739  1.00  0.00           H  
HETATM  119  H61 UNL     1      -4.956  -2.897  -2.609  1.00  0.00           H  
HETATM  120  H62 UNL     1      -5.224  -2.016  -4.146  1.00  0.00           H  
HETATM  121  H63 UNL     1      -3.982  -0.164  -3.527  1.00  0.00           H  
HETATM  122  H64 UNL     1      -3.285  -0.869  -2.070  1.00  0.00           H  
HETATM  123  H65 UNL     1      -5.689  -1.141  -1.171  1.00  0.00           H  
HETATM  124  H66 UNL     1      -6.212  -0.219  -2.640  1.00  0.00           H  
HETATM  125  H67 UNL     1      -4.802   1.643  -2.112  1.00  0.00           H  
HETATM  126  H68 UNL     1      -4.166   0.810  -0.678  1.00  0.00           H  
HETATM  127  H69 UNL     1      -5.766   2.540  -0.098  1.00  0.00           H  
HETATM  128  H70 UNL     1      -6.155   0.962   0.579  1.00  0.00           H  
HETATM  129  H71 UNL     1      -7.424   2.481  -1.794  1.00  0.00           H  
HETATM  130  H72 UNL     1      -7.945   0.795  -1.402  1.00  0.00           H  
HETATM  131  H73 UNL     1      -9.424   2.349  -0.382  1.00  0.00           H  
HETATM  132  H74 UNL     1      -8.054   3.262   0.444  1.00  0.00           H  
HETATM  133  H75 UNL     1      -7.659   0.924   1.704  1.00  0.00           H  
HETATM  134  H76 UNL     1      -9.138   0.426   0.839  1.00  0.00           H  
HETATM  135  H77 UNL     1      -9.429   1.081   3.171  1.00  0.00           H  
HETATM  136  H78 UNL     1     -10.508   1.911   1.979  1.00  0.00           H  
HETATM  137  H79 UNL     1      -9.696   3.394   3.765  1.00  0.00           H  
HETATM  138  H80 UNL     1      -9.117   3.972   2.201  1.00  0.00           H  
HETATM  139  H81 UNL     1      -7.367   4.094   3.909  1.00  0.00           H  
HETATM  140  H82 UNL     1      -6.861   2.907   2.695  1.00  0.00           H  
HETATM  141  H83 UNL     1      -7.704   1.082   4.417  1.00  0.00           H  
HETATM  142  H84 UNL     1      -7.993   2.432   5.547  1.00  0.00           H  
HETATM  143  H85 UNL     1      -5.305   2.038   4.161  1.00  0.00           H  
HETATM  144  H86 UNL     1      -5.829   3.273   5.416  1.00  0.00           H  
HETATM  145  H87 UNL     1      -6.128   1.548   7.102  1.00  0.00           H  
HETATM  146  H88 UNL     1      -5.731   0.258   5.886  1.00  0.00           H  
HETATM  147  H89 UNL     1      -3.748   0.786   7.250  1.00  0.00           H  
HETATM  148  H90 UNL     1      -3.484   1.257   5.540  1.00  0.00           H  
HETATM  149  H91 UNL     1      -3.936   3.582   5.986  1.00  0.00           H  
HETATM  150  H92 UNL     1      -4.512   3.258   7.656  1.00  0.00           H  
HETATM  151  H93 UNL     1      -2.764   3.030   7.212  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7   70   71
CONECT    7    8   72   73
CONECT    8    9   74   75
CONECT    9   10   76   77
CONECT   10   11   78   79
CONECT   11   12   80   81
CONECT   12   13   82   83
CONECT   13   14   84   85
CONECT   14   15   15   86
CONECT   15   16   87
CONECT   16   17   18   88
CONECT   17   89
CONECT   18   19   32   90
CONECT   19   20   91   92
CONECT   20   21
CONECT   21   22   30   93
CONECT   22   23
CONECT   23   24   26   94
CONECT   24   25   95   96
CONECT   25   97
CONECT   26   27   28   98
CONECT   27   99
CONECT   28   29   30  100
CONECT   29  101
CONECT   30   31  102
CONECT   31  103
CONECT   32   33  104
CONECT   33   34   34   35
CONECT   35   36   37  105
CONECT   36  106
CONECT   37   38  107  108
CONECT   38   39  109  110
CONECT   39   40  111  112
CONECT   40   41  113  114
CONECT   41   42  115  116
CONECT   42   43  117  118
CONECT   43   44  119  120
CONECT   44   45  121  122
CONECT   45   46  123  124
CONECT   46   47  125  126
CONECT   47   48  127  128
CONECT   48   49  129  130
CONECT   49   50  131  132
CONECT   50   51  133  134
CONECT   51   52  135  136
CONECT   52   53  137  138
CONECT   53   54  139  140
CONECT   54   55  141  142
CONECT   55   56  143  144
CONECT   56   57  145  146
CONECT   57   58  147  148
CONECT   58  149  150  151
END
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SMILES for HMDB0252577 (Galactocerebrosides)

CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC
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INCHI for HMDB0252577 (Galactocerebrosides)

InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-46,48,50-55H,3-33,35,37-39H2,1-2H3,(H,49,56)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)tetracosanimidateGenerator
Chemical FormulaC48H93NO9
Average Molecular Weight828.27
Monoisotopic Molecular Weight827.685033579
IUPAC Name2-hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)tetracosanamide
Traditional Name2-hydroxy-N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl)tetracosanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-46,48,50-55H,3-33,35,37-39H2,1-2H3,(H,49,56)
InChI KeyZXWQZGROTQMXME-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassGlycosphingolipids
Direct ParentGlycosphingolipids
Alternative Parents
Substituents
  • Glycosphingolipid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Fatty acyl
  • Oxane
  • Secondary alcohol
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Oxacycle
  • Acetal
  • Polyol
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP8.52ALOGPS
logP11.78ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)12.06ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area168.94 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity236.49 m³·mol⁻¹ChemAxon
Polarizability106.08 ųChemAxon
Number of Rings1ChemAxon
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]+307.1830932474
DeepCCS[M-H]-304.78430932474
DeepCCS[M-2H]-337.74130932474
DeepCCS[M+Na]+313.89630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202230.6918 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.34 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5938.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid260.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid364.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid188.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1041.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1415.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1267.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)365.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3240.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1153.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3080.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1101.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid758.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate405.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA294.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
galactocerebrosidesCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC3904.8Standard polar33892256
galactocerebrosidesCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC5065.8Standard non polar33892256
galactocerebrosidesCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC6155.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Galactocerebrosides GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactocerebrosides GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactocerebrosides GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactocerebrosides GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactocerebrosides GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactocerebrosides GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Galactocerebrosides GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactocerebrosides 10V, Positive-QTOFsplash10-01ta-5001106290-4bdbb07f9cb9fa1fb7192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactocerebrosides 20V, Positive-QTOFsplash10-0005-8203409550-1c3e2e504688a88016cc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactocerebrosides 40V, Positive-QTOFsplash10-0006-9122001000-94954510039583dc731f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactocerebrosides 10V, Negative-QTOFsplash10-004i-0000000090-3bde7e67d807278b827c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactocerebrosides 20V, Negative-QTOFsplash10-01tc-7002104690-27d6a79bb326e4fcf53f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Galactocerebrosides 40V, Negative-QTOFsplash10-0a4m-8295200000-51994ab6b4d914fda7c92021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73656846
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details
1. 2-hydroxyacylsphingosine 1-beta-galactosyltransferase
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
Catalyzes the transfer of galactose to ceramide, a key enzymatic step in the biosynthesis of galactocerebrosides, which are abundant sphingolipids of the myelin membrane of the central nervous system and peripheral nervous system.
Gene Name:
UGT8
Uniprot ID:
Q16880
Molecular weight:
61455.31